From 1f31183be48fe86d3dbb3015f20d5418903ff759 Mon Sep 17 00:00:00 2001 From: Gianfranco Abrusci Date: Thu, 3 Feb 2022 12:11:33 +0100 Subject: [PATCH 001/111] init compute_factor_ee --- org/qmckl_jastrow.org | 16 ++++++++++++++++ 1 file changed, 16 insertions(+) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index c70ef9f..a713a5e 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -1642,6 +1642,22 @@ integer function qmckl_compute_factor_ee_f(context, walk_num, elec_num, up_num, end function qmckl_compute_factor_ee_f #+end_src +#+begin_src c :tangle (eval h_func) :comments org + qmckl_exit_code qmckl_compute_factor_ee ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t up_num, + const int64_t bord_num, + const double* bord_vector, + const double* ee_distance_rescaled, + const double* asymp_jasb, + double* const factor_ee ) { + + + } +#+end_src + #+CALL: generate_c_header(table=qmckl_factor_ee_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+RESULTS: From b0bfb3157c7ae9a34943fd9a8ce8b0d302c3a426 Mon Sep 17 00:00:00 2001 From: Gianfranco Abrusci Date: Thu, 3 Feb 2022 17:10:31 +0100 Subject: [PATCH 002/111] translation completed; error at accessing ee_distance_rescaled --- org/qmckl_jastrow.org | 91 +++++++++++++++++++++++-------------------- 1 file changed, 49 insertions(+), 42 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index a713a5e..0f63118 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -1642,7 +1642,7 @@ integer function qmckl_compute_factor_ee_f(context, walk_num, elec_num, up_num, end function qmckl_compute_factor_ee_f #+end_src -#+begin_src c :tangle (eval h_func) :comments org +#+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_factor_ee ( const qmckl_context context, const int64_t walk_num, @@ -1654,8 +1654,56 @@ end function qmckl_compute_factor_ee_f const double* asymp_jasb, double* const factor_ee ) { + int64_t ipar; // can we use a smaller integer? + double pow_ser, x, spin_fact, power_ser; + if (context == QMCKL_NULL_CONTEXT) { + return QMCKL_INVALID_CONTEXT; + } + + if (walk_num <= 0) { + return QMCKL_INVALID_ARG_2; + } + + if (elec_num <= 0) { + return QMCKL_INVALID_ARG_3; + } + + if (bord_num <= 0) { + return QMCKL_INVALID_ARG_4; + } + + for (int nw = 0; nw < walk_num; ++nw) { + factor_ee[nw] = 0.0; // put init array here. + for (int j = 0; j < elec_num; ++j ) { + for (int i = 0; i < j; ++i) { + x = ee_distance_rescaled[nw][i][j]; + power_ser = 0.0; + spin_fact = 1.0; + ipar = 0; // index of asymp_jasb + + for (int p = 1; p < bord_num; ++p) { + x = x * ee_distance_rescaled[nw][i][j]; + power_ser = power_ser + bord_vector[p + 1] * x; + } + + if(j <= up_num || i > up_num) { + spin_fact = 0.5; + ipar = 1; + } + + factor_ee[nw] = factor_ee[nw] + spin_fact * bord_vector[0] * \ + ee_distance_rescaled[nw][i][j] / \ + (1.0 + bord_vector[1] * \ + ee_distance_rescaled[nw][i][j]) \ + -asymp_jasb[ipar] + power_ser; + + } } + } + + return QMCKL_SUCCESS; +} #+end_src #+CALL: generate_c_header(table=qmckl_factor_ee_args,rettyp=get_value("CRetType"),fname=get_value("Name")) @@ -1677,47 +1725,6 @@ end function qmckl_compute_factor_ee_f #+CALL: generate_c_interface(table=qmckl_factor_ee_args,rettyp=get_value("CRetType"),fname=get_value("Name")) - #+RESULTS: - #+begin_src f90 :tangle (eval f) :comments org :exports none - integer(c_int32_t) function qmckl_compute_factor_ee & - (context, & - walk_num, & - elec_num, & - up_num, & - bord_num, & - bord_vector, & - ee_distance_rescaled, & - asymp_jasb, & - factor_ee) & - bind(C) result(info) - - use, intrinsic :: iso_c_binding - implicit none - - integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) , value :: walk_num - integer (c_int64_t) , intent(in) , value :: elec_num - integer (c_int64_t) , intent(in) , value :: up_num - integer (c_int64_t) , intent(in) , value :: bord_num - real (c_double ) , intent(in) :: bord_vector(bord_num + 1) - real (c_double ) , intent(in) :: ee_distance_rescaled(elec_num,elec_num,walk_num) - real (c_double ) , intent(in) :: asymp_jasb(2) - real (c_double ) , intent(out) :: factor_ee(walk_num) - - integer(c_int32_t), external :: qmckl_compute_factor_ee_f - info = qmckl_compute_factor_ee_f & - (context, & - walk_num, & - elec_num, & - up_num, & - bord_num, & - bord_vector, & - ee_distance_rescaled, & - asymp_jasb, & - factor_ee) - - end function qmckl_compute_factor_ee - #+end_src *** Test #+begin_src python :results output :exports none :noweb yes From 81d55b4189daf7b5ca22444eb03b598e13cece14 Mon Sep 17 00:00:00 2001 From: Gianfranco Abrusci Date: Thu, 3 Feb 2022 18:27:33 +0100 Subject: [PATCH 003/111] ee_distance_rescaled fixed;assert fails due to number mismatch --- org/qmckl_jastrow.org | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 0f63118..f47139f 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -1654,7 +1654,7 @@ end function qmckl_compute_factor_ee_f const double* asymp_jasb, double* const factor_ee ) { - int64_t ipar; // can we use a smaller integer? + int ipar; // can we use a smaller integer? double pow_ser, x, spin_fact, power_ser; if (context == QMCKL_NULL_CONTEXT) { @@ -1677,13 +1677,13 @@ end function qmckl_compute_factor_ee_f factor_ee[nw] = 0.0; // put init array here. for (int j = 0; j < elec_num; ++j ) { for (int i = 0; i < j; ++i) { - x = ee_distance_rescaled[nw][i][j]; + x = ee_distance_rescaled[j + elec_num*(i + elec_num*nw)]; power_ser = 0.0; spin_fact = 1.0; ipar = 0; // index of asymp_jasb for (int p = 1; p < bord_num; ++p) { - x = x * ee_distance_rescaled[nw][i][j]; + x = x * ee_distance_rescaled[j + elec_num*(i + elec_num*nw)]; power_ser = power_ser + bord_vector[p + 1] * x; } @@ -1693,9 +1693,9 @@ end function qmckl_compute_factor_ee_f } factor_ee[nw] = factor_ee[nw] + spin_fact * bord_vector[0] * \ - ee_distance_rescaled[nw][i][j] / \ + ee_distance_rescaled[j + elec_num*(i + elec_num*nw)] / \ (1.0 + bord_vector[1] * \ - ee_distance_rescaled[nw][i][j]) \ + ee_distance_rescaled[j + elec_num*(i + elec_num*nw)]) \ -asymp_jasb[ipar] + power_ser; } From b8b2997382dd883aa80d330e6a2aefa2d5c323a1 Mon Sep 17 00:00:00 2001 From: v1j4y Date: Fri, 4 Feb 2022 17:13:15 +0100 Subject: [PATCH 004/111] Fixed indexing of ee_distance_rescaled. --- org/qmckl_jastrow.org | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index fd2c8a5..57628bf 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -1624,7 +1624,7 @@ end function qmckl_compute_factor_ee_f double* const factor_ee ) { int ipar; // can we use a smaller integer? - double pow_ser, x, spin_fact, power_ser; + double pow_ser, x, x1, spin_fact, power_ser; if (context == QMCKL_NULL_CONTEXT) { return QMCKL_INVALID_CONTEXT; @@ -1646,13 +1646,14 @@ end function qmckl_compute_factor_ee_f factor_ee[nw] = 0.0; // put init array here. for (int j = 0; j < elec_num; ++j ) { for (int i = 0; i < j; ++i) { - x = ee_distance_rescaled[j + elec_num*(i + elec_num*nw)]; + x = ee_distance_rescaled[j * (walk_num * elec_num) + i * (walk_num) + nw]; + x1 = x; power_ser = 0.0; spin_fact = 1.0; ipar = 0; // index of asymp_jasb for (int p = 1; p < bord_num; ++p) { - x = x * ee_distance_rescaled[j + elec_num*(i + elec_num*nw)]; + x = x * x1; power_ser = power_ser + bord_vector[p + 1] * x; } @@ -1662,9 +1663,9 @@ end function qmckl_compute_factor_ee_f } factor_ee[nw] = factor_ee[nw] + spin_fact * bord_vector[0] * \ - ee_distance_rescaled[j + elec_num*(i + elec_num*nw)] / \ + x1 / \ (1.0 + bord_vector[1] * \ - ee_distance_rescaled[j + elec_num*(i + elec_num*nw)]) \ + x1) \ -asymp_jasb[ipar] + power_ser; } From 794ee5fe8c7a55c1c888c54c6f4df6f23a01cd7f Mon Sep 17 00:00:00 2001 From: Gianfranco Abrusci Date: Mon, 7 Feb 2022 12:17:44 +0100 Subject: [PATCH 005/111] remove generate interface --- org/qmckl_jastrow.org | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 57628bf..32e2fb4 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -1652,7 +1652,7 @@ end function qmckl_compute_factor_ee_f spin_fact = 1.0; ipar = 0; // index of asymp_jasb - for (int p = 1; p < bord_num; ++p) { + for (int p = 1; p <= bord_num; ++p) { x = x * x1; power_ser = power_ser + bord_vector[p + 1] * x; } @@ -1693,7 +1693,6 @@ end function qmckl_compute_factor_ee_f #+end_src - #+CALL: generate_c_interface(table=qmckl_factor_ee_args,rettyp=get_value("CRetType"),fname=get_value("Name")) *** Test From 2332007a7ce21a5ab7c978e0363a10dceb60e96e Mon Sep 17 00:00:00 2001 From: Gianfranco Abrusci Date: Mon, 7 Feb 2022 13:53:50 +0100 Subject: [PATCH 006/111] fixed qmckl_compute_factor_ee --- org/qmckl_jastrow.org | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 32e2fb4..a55d85a 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -1644,20 +1644,20 @@ end function qmckl_compute_factor_ee_f for (int nw = 0; nw < walk_num; ++nw) { factor_ee[nw] = 0.0; // put init array here. - for (int j = 0; j < elec_num; ++j ) { - for (int i = 0; i < j; ++i) { + for (int i = 0; i < elec_num; ++i ) { + for (int j = 0; j < i; ++j) { x = ee_distance_rescaled[j * (walk_num * elec_num) + i * (walk_num) + nw]; x1 = x; power_ser = 0.0; spin_fact = 1.0; ipar = 0; // index of asymp_jasb - for (int p = 1; p <= bord_num; ++p) { + for (int p = 1; p < bord_num; ++p) { x = x * x1; power_ser = power_ser + bord_vector[p + 1] * x; } - if(j <= up_num || i > up_num) { + if(i < up_num || j >= up_num) { spin_fact = 0.5; ipar = 1; } From 05cfd10cc48fe728905de11127bce640ccdfe7de Mon Sep 17 00:00:00 2001 From: Gianfranco Abrusci Date: Wed, 16 Feb 2022 14:14:05 +0100 Subject: [PATCH 007/111] completed qmckl_compute_factor_en --- org/qmckl_jastrow.org | 115 +++++++++++++++++++++++++----------------- 1 file changed, 68 insertions(+), 47 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index c46fe63..a177d91 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -2442,6 +2442,74 @@ integer function qmckl_compute_factor_en_f(context, walk_num, elec_num, nucl_num end function qmckl_compute_factor_en_f #+end_src + + + #+begin_src c :comments org :tangle (eval c) :noweb yes +qmckl_exit_code qmckl_compute_factor_en ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t type_nucl_num, + const int64_t* type_nucl_vector, + const int64_t aord_num, + const double* aord_vector, + const double* en_distance_rescaled, + double* const factor_en ) { + + + int ipar; + double x, x1, spin_fact, power_ser; + + + if (context == QMCKL_NULL_CONTEXT) { + return QMCKL_INVALID_CONTEXT; + } + + if (walk_num <= 0) { + return QMCKL_INVALID_ARG_2; + } + + if (elec_num <= 0) { + return QMCKL_INVALID_ARG_3; + } + + if (nucl_num <= 0) { + return QMCKL_INVALID_ARG_4; + } + + if (aord_num <= 0) { + return QMCKL_INVALID_ARG_7; + } + + + for (int nw = 0; nw < walk_num; ++nw ) { + // init array + factor_en[nw] = 0.0; + for (int a = 0; a < nucl_num; ++a ) { + for (int i = 0; i < elec_num; ++i ) { + // x = ee_distance_rescaled[j * (walk_num * elec_num) + i * (walk_num) + nw]; + x = en_distance_rescaled[i * (walk_num * nucl_num) + a * (walk_num) + nw]; + x1 = x; + power_ser = 0.0; + + for (int p = 2; p < aord_num+1; ++p) { + x = x * x1; + power_ser = power_ser + aord_vector[(p+1)-1 + (type_nucl_vector[a]-1) * aord_num] * x; + } + + factor_en[nw] = factor_en[nw] + aord_vector[0 + (type_nucl_vector[a]-1)*aord_num] * x1 / \ + (1.0 + aord_vector[1 + (type_nucl_vector[a]-1) * aord_num] * x1) + \ + power_ser; + + } + } + } + + return QMCKL_SUCCESS; +} + #+end_src + #+CALL: generate_c_header(table=qmckl_factor_en_args,rettyp=get_value("CRetType"),fname=get_value("Name")) @@ -2461,53 +2529,6 @@ end function qmckl_compute_factor_en_f #+end_src - #+CALL: generate_c_interface(table=qmckl_factor_en_args,rettyp=get_value("CRetType"),fname=get_value("Name")) - - #+RESULTS: - #+begin_src f90 :tangle (eval f) :comments org :exports none - integer(c_int32_t) function qmckl_compute_factor_en & - (context, & - walk_num, & - elec_num, & - nucl_num, & - type_nucl_num, & - type_nucl_vector, & - aord_num, & - aord_vector, & - en_distance_rescaled, & - factor_en) & - bind(C) result(info) - - use, intrinsic :: iso_c_binding - implicit none - - integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) , value :: walk_num - integer (c_int64_t) , intent(in) , value :: elec_num - integer (c_int64_t) , intent(in) , value :: nucl_num - integer (c_int64_t) , intent(in) , value :: type_nucl_num - integer (c_int64_t) , intent(in) :: type_nucl_vector(nucl_num) - integer (c_int64_t) , intent(in) , value :: aord_num - real (c_double ) , intent(in) :: aord_vector(aord_num + 1, type_nucl_num) - real (c_double ) , intent(in) :: en_distance_rescaled(elec_num, nucl_num, walk_num) - real (c_double ) , intent(out) :: factor_en(walk_num) - - integer(c_int32_t), external :: qmckl_compute_factor_en_f - info = qmckl_compute_factor_en_f & - (context, & - walk_num, & - elec_num, & - nucl_num, & - type_nucl_num, & - type_nucl_vector, & - aord_num, & - aord_vector, & - en_distance_rescaled, & - factor_en) - - end function qmckl_compute_factor_en - #+end_src - *** Test #+begin_src python :results output :exports none :noweb yes import numpy as np From bf8cec7f3cf39c3bb8b100675401304b60da4d8b Mon Sep 17 00:00:00 2001 From: Gianfranco Abrusci Date: Wed, 16 Feb 2022 18:09:02 +0100 Subject: [PATCH 008/111] reordered index in ee_distance_rescaled that makes sense --- org/qmckl_jastrow.org | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index a177d91..eabde1e 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -1735,7 +1735,8 @@ end function qmckl_compute_factor_ee_f factor_ee[nw] = 0.0; // put init array here. for (int i = 0; i < elec_num; ++i ) { for (int j = 0; j < i; ++j) { - x = ee_distance_rescaled[j * (walk_num * elec_num) + i * (walk_num) + nw]; + //x = ee_distance_rescaled[j * (walk_num * elec_num) + i * (walk_num) + nw]; + x = ee_distance_rescaled[j + i * elec_num + nw*(elec_num * elec_num)]; x1 = x; power_ser = 0.0; spin_fact = 1.0; From bb2e8384e8b8cde1bab3edef6bbc44c8949b0ba2 Mon Sep 17 00:00:00 2001 From: Gianfranco Abrusci Date: Wed, 16 Feb 2022 18:13:57 +0100 Subject: [PATCH 009/111] fix reorder of nex function --- org/qmckl_jastrow.org | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index eabde1e..7b1f0b8 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -2490,7 +2490,7 @@ qmckl_exit_code qmckl_compute_factor_en ( for (int a = 0; a < nucl_num; ++a ) { for (int i = 0; i < elec_num; ++i ) { // x = ee_distance_rescaled[j * (walk_num * elec_num) + i * (walk_num) + nw]; - x = en_distance_rescaled[i * (walk_num * nucl_num) + a * (walk_num) + nw]; + x = en_distance_rescaled[i + a * elec_num + nw * (elec_num * nucl_num)]; x1 = x; power_ser = 0.0; From 2427d1b56ebc836c603a8466ac6098fd2d8820f9 Mon Sep 17 00:00:00 2001 From: Gianfranco Abrusci Date: Tue, 22 Feb 2022 14:52:21 +0100 Subject: [PATCH 010/111] working qmckl_compute_een_rescaled_n --- org/qmckl_jastrow.org | 106 +++++++++++++++++++++++++----------------- 1 file changed, 64 insertions(+), 42 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 7b1f0b8..9867010 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -3855,6 +3855,70 @@ integer function qmckl_compute_een_rescaled_n_f(context, walk_num, elec_num, nuc end function qmckl_compute_een_rescaled_n_f #+end_src + #+begin_src c :comments org :tangle (eval c) :noweb yes +qmckl_exit_code qmckl_compute_een_rescaled_n ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t cord_num, + const double rescale_factor_kappa_en, + const double* en_distance, + double* const een_rescaled_n ) { + + + if (context == QMCKL_NULL_CONTEXT) { + return QMCKL_INVALID_CONTEXT; + } + + if (walk_num <= 0) { + return QMCKL_INVALID_ARG_2; + } + + if (elec_num <= 0) { + return QMCKL_INVALID_ARG_3; + } + + if (nucl_num <= 0) { + return QMCKL_INVALID_ARG_4; + } + + if (cord_num <= 0) { + return QMCKL_INVALID_ARG_5; + } + + // Prepare table of exponentiated distances raised to appropriate power + for (int i = 0; i < (walk_num*(cord_num+1)*nucl_num*elec_num); ++i) { + een_rescaled_n[i] = 17.0; + } + + for (int nw = 0; nw < walk_num; ++nw) { + for (int a = 0; a < nucl_num; ++a) { + for (int i = 0; i < elec_num; ++i) { + // prepare the actual een table + //een_rescaled_n(:, :, 0, nw) = 1.0d0 + een_rescaled_n[i + a * elec_num + 0 + nw * elec_num*nucl_num*(cord_num+1)] = 1.0; + //een_rescaled_n(i, a, 1, nw) = dexp(-rescale_factor_kappa_en * en_distance(i, a, nw)) + een_rescaled_n[i + a*elec_num + elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)] = exp(-rescale_factor_kappa_en * \ + en_distance[i + a*elec_num + nw*elec_num*nucl_num]); + } + } + + for (int l = 2; l < (cord_num+1); ++l){ + for (int a = 0; a < nucl_num; ++a) { + for (int i = 0; i < elec_num; ++i) { + een_rescaled_n[i + a*elec_num + l*elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)] = een_rescaled_n[i + a*elec_num + (l-1)*elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)] *\ + een_rescaled_n[i + a*elec_num + elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)]; + } + } + } + + } + + return QMCKL_SUCCESS; +} + #+end_src + #+CALL: generate_c_header(table=qmckl_factor_een_rescaled_n_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+RESULTS: @@ -3870,47 +3934,6 @@ end function qmckl_compute_een_rescaled_n_f double* const een_rescaled_n ); #+end_src - #+CALL: generate_c_interface(table=qmckl_factor_een_rescaled_n_args,rettyp=get_value("CRetType"),fname=get_value("Name")) - - #+RESULTS: - #+begin_src f90 :tangle (eval f) :comments org :exports none - integer(c_int32_t) function qmckl_compute_een_rescaled_n & - (context, & - walk_num, & - elec_num, & - nucl_num, & - cord_num, & - rescale_factor_kappa_en, & - en_distance, & - een_rescaled_n) & - bind(C) result(info) - - use, intrinsic :: iso_c_binding - implicit none - - integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) , value :: walk_num - integer (c_int64_t) , intent(in) , value :: elec_num - integer (c_int64_t) , intent(in) , value :: nucl_num - integer (c_int64_t) , intent(in) , value :: cord_num - real (c_double ) , intent(in) , value :: rescale_factor_kappa_en - real (c_double ) , intent(in) :: en_distance(nucl_num,elec_num,walk_num) - real (c_double ) , intent(out) :: een_rescaled_n(nucl_num,elec_num,0:cord_num,walk_num) - - integer(c_int32_t), external :: qmckl_compute_een_rescaled_n_f - info = qmckl_compute_een_rescaled_n_f & - (context, & - walk_num, & - elec_num, & - nucl_num, & - cord_num, & - rescale_factor_kappa_en, & - en_distance, & - een_rescaled_n) - - end function qmckl_compute_een_rescaled_n - #+end_src - *** Test #+begin_src python :results output :exports none :noweb yes @@ -3969,7 +3992,6 @@ assert(fabs(een_rescaled_n[0][1][0][4]-0.023391817607642338) < 1.e-12); assert(fabs(een_rescaled_n[0][2][1][3]-0.880957224822116) < 1.e-12); assert(fabs(een_rescaled_n[0][2][1][4]-0.027185942659395074) < 1.e-12); assert(fabs(een_rescaled_n[0][2][1][5]-0.01343938025140174) < 1.e-12); - #+end_src ** Electron-nucleus rescaled distances for each order and derivatives From 4fac9f06c9f86e6072fac909c1132f403f6f6267 Mon Sep 17 00:00:00 2001 From: Gianfranco Abrusci Date: Mon, 28 Feb 2022 17:47:24 +0100 Subject: [PATCH 011/111] to be checked --- org/qmckl_jastrow.org | 61 +++++++++++++++++++++++++++---------------- 1 file changed, 39 insertions(+), 22 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index aac48b8..9674f47 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -4962,6 +4962,45 @@ integer function qmckl_compute_dim_cord_vect_f(context, cord_num, dim_cord_vect) end function qmckl_compute_dim_cord_vect_f #+end_src + #+begin_src c :comments org :tangle (eval c) :noweb yes +qmckl_exit_code qmckl_compute_dim_cord_vect ( + const qmckl_context context, + const int64_t cord_num, + int64_t* const dim_cord_vect){ + + int lmax; + + + if (context == QMCKL_NULL_CONTEXT) { + return QMCKL_INVALID_CONTEXT; + } + + if (cord_num <= 0) { + return QMCKL_INVALID_ARG_2; + } + + dim_cord_vect = 0; + + for (int p=2; p < cord_num; ++p){ + for (int k=p-1; k <= 0; --k) { + if (k != 0) { + lmax = p - k; + } else { + lmax = p - k - 2; + } + for (l = lmax; l <= 0; --l) { +// if ( iand(p - k - l, 1_8) == 1) continue; +// Does it make sense? it should + if ( ((p - k - l) & 1)==1) continue; + dim_cord_vect = dim_cord_vect + 1; + } + } + } + + return QMCKL_SUCCESS; +} + #+end_src + #+CALL: generate_c_header(table=qmckl_factor_dim_cord_vect_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+RESULTS: @@ -4973,28 +5012,6 @@ end function qmckl_compute_dim_cord_vect_f #+end_src - #+CALL: generate_c_interface(table=qmckl_factor_dim_cord_vect_args,rettyp=get_value("CRetType"),fname=get_value("Name")) - - #+RESULTS: - #+begin_src f90 :tangle (eval f) :comments org :exports none - integer(c_int32_t) function qmckl_compute_dim_cord_vect & - (context, cord_num, dim_cord_vect) & - bind(C) result(info) - - use, intrinsic :: iso_c_binding - implicit none - - integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) , value :: cord_num - integer (c_int64_t) , intent(out) :: dim_cord_vect - - integer(c_int32_t), external :: qmckl_compute_dim_cord_vect_f - info = qmckl_compute_dim_cord_vect_f & - (context, cord_num, dim_cord_vect) - - end function qmckl_compute_dim_cord_vect - #+end_src - *** Compute cord_vect_full :PROPERTIES: :Name: qmckl_compute_cord_vect_full From d13693a822c22acff50d9b7b640fc94d4a71751c Mon Sep 17 00:00:00 2001 From: Gianfranco Abrusci Date: Wed, 2 Mar 2022 10:18:45 +0100 Subject: [PATCH 012/111] to be cleaned from print --- org/qmckl_jastrow.org | 11 ++++++++--- 1 file changed, 8 insertions(+), 3 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 9674f47..518ddfb 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -4979,23 +4979,28 @@ qmckl_exit_code qmckl_compute_dim_cord_vect ( return QMCKL_INVALID_ARG_2; } - dim_cord_vect = 0; + printf("hello %d\n", *dim_cord_vect); + *dim_cord_vect = 0; for (int p=2; p < cord_num; ++p){ + printf("in da loop\n"); for (int k=p-1; k <= 0; --k) { if (k != 0) { lmax = p - k; } else { lmax = p - k - 2; } - for (l = lmax; l <= 0; --l) { + printf("lmax %d\n", lmax); + for (int l = lmax; l <= 0; --l) { // if ( iand(p - k - l, 1_8) == 1) continue; // Does it make sense? it should if ( ((p - k - l) & 1)==1) continue; - dim_cord_vect = dim_cord_vect + 1; + printf("in da loop\n"); + *dim_cord_vect = *dim_cord_vect + 1; } } } + printf("hello 2 %d\n", *dim_cord_vect); return QMCKL_SUCCESS; } From a4ba5deac4a74fe48c8d928408d8d611f285826b Mon Sep 17 00:00:00 2001 From: Gianfranco Abrusci Date: Wed, 9 Mar 2022 11:15:15 +0100 Subject: [PATCH 013/111] compute_dim_cord_vect done --- org/qmckl_jastrow.org | 19 ++++++------------- 1 file changed, 6 insertions(+), 13 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 518ddfb..74fe58e 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -4979,29 +4979,22 @@ qmckl_exit_code qmckl_compute_dim_cord_vect ( return QMCKL_INVALID_ARG_2; } - printf("hello %d\n", *dim_cord_vect); *dim_cord_vect = 0; - - for (int p=2; p < cord_num; ++p){ - printf("in da loop\n"); - for (int k=p-1; k <= 0; --k) { + + for (int p=2; p <= cord_num; ++p){ + for (int k=p-1; k >= 0; --k) { if (k != 0) { lmax = p - k; } else { lmax = p - k - 2; } - printf("lmax %d\n", lmax); - for (int l = lmax; l <= 0; --l) { -// if ( iand(p - k - l, 1_8) == 1) continue; -// Does it make sense? it should + for (int l = lmax; l >= 0; --l) { if ( ((p - k - l) & 1)==1) continue; - printf("in da loop\n"); - *dim_cord_vect = *dim_cord_vect + 1; + *dim_cord_vect=*dim_cord_vect+1; } } } - printf("hello 2 %d\n", *dim_cord_vect); - + return QMCKL_SUCCESS; } #+end_src From b222ee3156a273a8580964c1de03096bd3b1b5fc Mon Sep 17 00:00:00 2001 From: Gianfranco Abrusci Date: Mon, 14 Mar 2022 11:21:31 +0100 Subject: [PATCH 014/111] lkpm works --- org/qmckl_jastrow.org | 73 +++++++++++++++++++++++++++++-------------- 1 file changed, 49 insertions(+), 24 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 74fe58e..423f152 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -5128,7 +5128,7 @@ end function qmckl_compute_cord_vect_full_f | ~context~ | ~qmckl_context~ | in | Global state | | ~cord_num~ | ~int64_t~ | in | Order of polynomials | | ~dim_cord_vect~ | ~int64_t~ | in | dimension of cord full table | - | ~lpkm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | out | Full list of combined indices | + | ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | out | Full list of combined indices | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_lkpm_combined_index_f(context, cord_num, dim_cord_vect, & @@ -5184,6 +5184,53 @@ integer function qmckl_compute_lkpm_combined_index_f(context, cord_num, dim_cord end function qmckl_compute_lkpm_combined_index_f #+end_src + #+begin_src c :comments org :tangle (eval c) :noweb yes +qmckl_exit_code qmckl_compute_lkpm_combined_index ( + const qmckl_context context, + const int64_t cord_num, + const int64_t dim_cord_vect, + int64_t* const lkpm_combined_index ) { + + int kk, lmax, m; + + if (context == QMCKL_NULL_CONTEXT) { + return QMCKL_INVALID_CONTEXT; + } + + if (cord_num <= 0) { + return QMCKL_INVALID_ARG_2; + } + + if (dim_cord_vect <= 0) { + return QMCKL_INVALID_ARG_3; + } + +/* +*/ + kk = 0; + for (int p = 2; p <= cord_num; ++p) { + for (int k=(p-1); k >= 0; --k) { + if (k != 0) { + lmax = p - k; + } else { + lmax = p - k - 2; + } + for (int l=lmax; l >= 0; --l) { + if (((p - k - l) & 1) == 1) continue; + m = (p - k - l)/2; + lkpm_combined_index[kk ] = l; + lkpm_combined_index[kk + dim_cord_vect] = k; + lkpm_combined_index[kk + 2*dim_cord_vect] = p; + lkpm_combined_index[kk + 3*dim_cord_vect] = m; + kk = kk + 1; + } + } + } + + return QMCKL_SUCCESS; +} + #+end_src + #+CALL: generate_c_header(table=qmckl_factor_lkpm_combined_index_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+RESULTS: @@ -5192,32 +5239,10 @@ end function qmckl_compute_lkpm_combined_index_f const qmckl_context context, const int64_t cord_num, const int64_t dim_cord_vect, - int64_t* const lpkm_combined_index ); + int64_t* const lkpm_combined_index ); #+end_src - #+CALL: generate_c_interface(table=qmckl_factor_lkpm_combined_index_args,rettyp=get_value("CRetType"),fname=get_value("Name")) - - #+RESULTS: - #+begin_src f90 :tangle (eval f) :comments org :exports none - integer(c_int32_t) function qmckl_compute_lkpm_combined_index & - (context, cord_num, dim_cord_vect, lpkm_combined_index) & - bind(C) result(info) - - use, intrinsic :: iso_c_binding - implicit none - - integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) , value :: cord_num - integer (c_int64_t) , intent(in) , value :: dim_cord_vect - integer (c_int64_t) , intent(out) :: lpkm_combined_index(dim_cord_vect,4) - - integer(c_int32_t), external :: qmckl_compute_lkpm_combined_index_f - info = qmckl_compute_lkpm_combined_index_f & - (context, cord_num, dim_cord_vect, lpkm_combined_index) - - end function qmckl_compute_lkpm_combined_index - #+end_src *** Compute tmp_c :PROPERTIES: From 6b45157212c211f398dca3c2c99eeef859852029 Mon Sep 17 00:00:00 2001 From: Gianfranco Abrusci Date: Thu, 17 Mar 2022 17:46:21 +0100 Subject: [PATCH 015/111] tmp_c done --- org/qmckl_jastrow.org | 94 ++++++++++++++++++++++++++++++------------- 1 file changed, 67 insertions(+), 27 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 423f152..4f777da 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -5330,6 +5330,73 @@ integer function qmckl_compute_tmp_c_f(context, cord_num, elec_num, nucl_num, & end function qmckl_compute_tmp_c_f #+end_src + #+begin_src c :comments org :tangle (eval c) :noweb yes +qmckl_exit_code qmckl_compute_tmp_c ( + const qmckl_context context, + const int64_t cord_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t walk_num, + const double* een_rescaled_e, + const double* een_rescaled_n, + double* const tmp_c ) { + + qmckl_exit_code info; + int i, j, a, l, kk, p, lmax, nw; + char TransA, TransB; + double alpha, beta; + int M, N, K, LDA, LDB, LDC; + + TransA = 'N'; + TransB = 'N'; + alpha = 1.0; + beta = 0.0; + + if (context == QMCKL_NULL_CONTEXT) { + return QMCKL_INVALID_CONTEXT; + } + + if (cord_num <= 0) { + return QMCKL_INVALID_ARG_2; + } + + if (elec_num <= 0) { + return QMCKL_INVALID_ARG_3; + } + + if (nucl_num <= 0) { + return QMCKL_INVALID_ARG_4; + } + + M = elec_num; + N = nucl_num*(cord_num + 1); + K = elec_num; + + LDA = sizeof(een_rescaled_e)/sizeof(double); + LDB = sizeof(een_rescaled_n)/sizeof(double); + LDC = sizeof(tmp_c)/sizeof(double); + +// DOING + for (int nw=0; nw < walk_num; ++nw) { + for (int i=0; i Date: Thu, 17 Mar 2022 22:27:10 +0100 Subject: [PATCH 016/111] dtmp_c done --- org/qmckl_jastrow.org | 95 ++++++++++++++++++++++++++++++------------- 1 file changed, 66 insertions(+), 29 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 4f777da..9b0370c 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -5376,7 +5376,6 @@ qmckl_exit_code qmckl_compute_tmp_c ( LDB = sizeof(een_rescaled_n)/sizeof(double); LDC = sizeof(tmp_c)/sizeof(double); -// DOING for (int nw=0; nw < walk_num; ++nw) { for (int i=0; i Date: Thu, 24 Mar 2022 10:06:25 +0100 Subject: [PATCH 017/111] Add detection of configure arguments to enable GPU offloading As of now, only OpenMP offload will be implemented as a test. --- configure.ac | 39 ++++++++++++++++++++++++--------------- 1 file changed, 24 insertions(+), 15 deletions(-) diff --git a/configure.ac b/configure.ac index 56f0ed1..668fe2a 100644 --- a/configure.ac +++ b/configure.ac @@ -218,6 +218,29 @@ AS_IF([test "$HAVE_HPC" = "yes"], [ AC_DEFINE([HAVE_HPC], [1], [If defined, activate HPC routines]) ]) +# Enable Verificarlo tests +AC_ARG_ENABLE([vfc_ci], +[ --enable-vfc_ci Build the library with vfc_ci support], +[case "${enableval}" in + yes) vfc_ci=true && FCFLAGS="-D VFC_CI $FCFLAGS" && CFLAGS="-D VFC_CI $CFLAGS";; + no) vfc_ci=false ;; + *) AC_MSG_ERROR([bad value ${enableval} for --enable_vfc_ci]) ;; +esac],[vfc_ci=false]) +AM_CONDITIONAL([VFC_CI], [test x$vfc_ci = xtrue]) + +if test "$FC" = "verificarlo-f"; then + AC_MSG_NOTICE(verificarlo-f detected) + # Arguments order is important here + FCFLAGS="-Mpreprocess $FCFLAGS" +fi + +# Enable GPU offloading +# OpenMP offloading +AC_ARG_ENABLE(openmp-offload, [AS_HELP_STRING([--openmp-offload],[Use OpenMP-offloaded functions])], HAVE_OPENMP_OFFLOAD=$enableval, HAVE_OPENMP_OFFLOAD=no) +AS_IF([test "$HAVE_OPENMP_OFFLOAD" = "yes"], [ + AC_DEFINE([HAVE_OPENMP_OFFLOAD], [1], [If defined, activate OpenMP-offloaded routines]) +]) + AC_ARG_ENABLE(debug, [AS_HELP_STRING([--enable-debug],[compile for debugging])], ok=$enableval, ok=no) if test "$ok" = "yes"; then if test "$GCC" = "yes"; then @@ -313,21 +336,6 @@ if test "x${QMCKL_DEVEL}" != "x"; then fi -# Enable Verificarlo tests -AC_ARG_ENABLE([vfc_ci], -[ --enable-vfc_ci Build the library with vfc_ci support], -[case "${enableval}" in - yes) vfc_ci=true && FCFLAGS="-D VFC_CI $FCFLAGS" && CFLAGS="-D VFC_CI $CFLAGS";; - no) vfc_ci=false ;; - *) AC_MSG_ERROR([bad value ${enableval} for --enable_vfc_ci]) ;; -esac],[vfc_ci=false]) -AM_CONDITIONAL([VFC_CI], [test x$vfc_ci = xtrue]) - -if test "$FC" = "verificarlo-f"; then - AC_MSG_NOTICE(verificarlo-f detected) - # Arguments order is important here - FCFLAGS="-Mpreprocess $FCFLAGS" -fi #PKG-CONFIG #mkl-dynamic-lp64-seq @@ -363,6 +371,7 @@ LDFLAGS:........: ${LDFLAGS} LIBS............: ${LIBS} USE CHAMELEON...: ${with_chameleon} HPC version.....: ${HAVE_HPC} +OpenMP offload .: ${HAVE_OPENMP_OFFLOAD} Package features: ${ARGS} From 5e3231e7e39fd3f07bc68e7e9d8ad7875aa8dd47 Mon Sep 17 00:00:00 2001 From: Aurelien Delval Date: Thu, 24 Mar 2022 16:35:29 +0100 Subject: [PATCH 018/111] Add selection mechanism for offload mode in Jastrow This system adds an additional field to the QMCkl context to store the offload mode currently in use for each kernel (in this commit, this has been implemented for Jastrow as an example). This will be useful to test different offloading versions that can be easily toggled on/off at compilation and at runtime. --- org/ao_grid.f90 | 114 ++++++++++++++++++ org/qmckl_jastrow.org | 269 +++++++++++++++++++++++++++++++++++++++++- 2 files changed, 382 insertions(+), 1 deletion(-) create mode 100644 org/ao_grid.f90 diff --git a/org/ao_grid.f90 b/org/ao_grid.f90 new file mode 100644 index 0000000..685313f --- /dev/null +++ b/org/ao_grid.f90 @@ -0,0 +1,114 @@ +subroutine qmckl_check_error(rc, message) + use qmckl + implicit none + integer(qmckl_exit_code), intent(in) :: rc + character(len=*) , intent(in) :: message + character(len=128) :: str_buffer + if (rc /= QMCKL_SUCCESS) then + print *, message + call qmckl_string_of_error(rc, str_buffer) + print *, str_buffer + call exit(rc) + end if +end subroutine qmckl_check_error + +program ao_grid + use qmckl + implicit none + + integer(qmckl_context) :: qmckl_ctx ! QMCkl context + integer(qmckl_exit_code) :: rc ! Exit code of QMCkl functions + + character(len=128) :: trexio_filename + character(len=128) :: str_buffer + integer :: ao_id + integer :: point_num_x + + integer(c_int64_t) :: nucl_num + double precision, allocatable :: nucl_coord(:,:) + + integer(c_int64_t) :: point_num + integer(c_int64_t) :: ao_num + integer(c_int64_t) :: ipoint, i, j, k + double precision :: x, y, z, dr(3) + double precision :: rmin(3), rmax(3) + double precision, allocatable :: points(:,:) + double precision, allocatable :: ao_vgl(:,:,:) + +if (iargc() /= 3) then + print *, 'Syntax: ao_grid ' + call exit(-1) +end if +call getarg(1, trexio_filename) +call getarg(2, str_buffer) +read(str_buffer, *) ao_id +call getarg(3, str_buffer) +read(str_buffer, *) point_num_x + +if (point_num_x < 0 .or. point_num_x > 300) then + print *, 'Error: 0 < point_num < 300' + call exit(-1) +end if + +qmckl_ctx = qmckl_context_create() +rc = qmckl_trexio_read(qmckl_ctx, trexio_filename, 1_8*len(trim(trexio_filename))) +call qmckl_check_error(rc, 'Read TREXIO') + +rc = qmckl_get_ao_basis_ao_num(qmckl_ctx, ao_num) +call qmckl_check_error(rc, 'Getting ao_num') + +if (ao_id < 0 .or. ao_id > ao_num) then + print *, 'Error: 0 < ao_id < ', ao_num + call exit(-1) +end if + +rc = qmckl_get_nucleus_num(qmckl_ctx, nucl_num) +call qmckl_check_error(rc, 'Get nucleus num') + +allocate( nucl_coord(3, nucl_num) ) +rc = qmckl_get_nucleus_coord(qmckl_ctx, 'N', nucl_coord, 3_8*nucl_num) +call qmckl_check_error(rc, 'Get nucleus coord') + +rmin(1) = minval( nucl_coord(1,:) ) - 5.d0 +rmin(2) = minval( nucl_coord(2,:) ) - 5.d0 +rmin(3) = minval( nucl_coord(3,:) ) - 5.d0 + +rmax(1) = maxval( nucl_coord(1,:) ) + 5.d0 +rmax(2) = maxval( nucl_coord(2,:) ) + 5.d0 +rmax(3) = maxval( nucl_coord(3,:) ) + 5.d0 + +dr(1:3) = (rmax(1:3) - rmin(1:3)) / dble(point_num_x-1) + +point_num = point_num_x**3 +allocate( points(point_num, 3) ) +ipoint=0 +z = rmin(3) +do k=1,point_num_x + y = rmin(2) + do j=1,point_num_x + x = rmin(1) + do i=1,point_num_x + ipoint = ipoint+1 + points(ipoint,1) = x + points(ipoint,2) = y + points(ipoint,3) = z + x = x + dr(1) + end do + y = y + dr(2) + end do + z = z + dr(3) +end do + +rc = qmckl_set_point(qmckl_ctx, 'T', points, point_num) +call qmckl_check_error(rc, 'Setting points') + +allocate( ao_vgl(ao_num, 5, point_num) ) +rc = qmckl_get_ao_basis_ao_vgl(qmckl_ctx, ao_vgl, ao_num*5_8*point_num) +call qmckl_check_error(rc, 'Setting points') + +do ipoint=1, point_num + print '(3(F16.10,X),E20.10)', points(ipoint, 1:3), ao_vgl(ao_id,1,ipoint) +end do + +deallocate( nucl_coord, points, ao_vgl ) +end program ao_grid diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 61062af..6a2c2a2 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -327,7 +327,14 @@ kappa_inv = 1.0/kappa ** Data structure - #+begin_src c :comments org :tangle (eval h_private_type) +#+begin_src c :comments org :tangle (eval h_type) +typedef enum qmckl_jastrow_offload_type{ + OFFLOAD_NONE, + OFFLOAD_OPENMP +} qmckl_jastrow_offload_type; +#+end_src + +#+begin_src c :comments org :tangle (eval h_private_type) typedef struct qmckl_jastrow_struct{ int32_t uninitialized; int64_t aord_num; @@ -372,6 +379,7 @@ typedef struct qmckl_jastrow_struct{ uint64_t een_rescaled_n_deriv_e_date; bool provided; char * type; + qmckl_jastrow_offload_type offload_type; } qmckl_jastrow_struct; #+end_src @@ -416,6 +424,7 @@ qmckl_exit_code qmckl_get_jastrow_type_nucl_vector (qmckl_context context, int qmckl_exit_code qmckl_get_jastrow_aord_vector (qmckl_context context, double * const aord_vector, const int64_t size_max); qmckl_exit_code qmckl_get_jastrow_bord_vector (qmckl_context context, double * const bord_vector, const int64_t size_max); qmckl_exit_code qmckl_get_jastrow_cord_vector (qmckl_context context, double * const cord_vector, const int64_t size_max); +qmckl_exit_code qmckl_get_jastrow_offload_type (qmckl_context context, qmckl_jastrow_offload_type * const offload_type); #+end_src Along with these core functions, calculation of the jastrow factor @@ -713,6 +722,32 @@ qmckl_get_jastrow_cord_vector (const qmckl_context context, return QMCKL_SUCCESS; } +qmckl_exit_code qmckl_get_jastrow_offload_type (const qmckl_context context, qmckl_jastrow_offload_type* const offload_type) { + + if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { + return (char) 0; + } + + if (offload_type == NULL) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_2, + "qmckl_get_jastrow_offload_type", + "offload_type is a null pointer"); + } + + qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; + assert (ctx != NULL); + + int32_t mask = 1 << 0; + + if ( (ctx->jastrow.uninitialized & mask) != 0) { + return QMCKL_NOT_PROVIDED; + } + + *offload_type = ctx->jastrow.offload_type; + return QMCKL_SUCCESS; +} + #+end_src ** Initialization functions @@ -727,6 +762,7 @@ qmckl_exit_code qmckl_set_jastrow_type_nucl_vector (qmckl_context context, con qmckl_exit_code qmckl_set_jastrow_aord_vector (qmckl_context context, const double * aord_vector, const int64_t size_max); qmckl_exit_code qmckl_set_jastrow_bord_vector (qmckl_context context, const double * bord_vector, const int64_t size_max); qmckl_exit_code qmckl_set_jastrow_cord_vector (qmckl_context context, const double * cord_vector, const int64_t size_max); +qmckl_exit_code qmckl_set_jastrow_offload_type (qmckl_context context, const qmckl_jastrow_offload_type offload_type); #+end_src #+NAME:pre2 @@ -1063,6 +1099,14 @@ qmckl_set_jastrow_cord_vector(qmckl_context context, <> } +qmckl_exit_code +qmckl_set_jastrow_offload_type(qmckl_context context, const qmckl_jastrow_offload_type offload_type) +{ +<> + ctx->jastrow.offload_type = offload_type; + return QMCKL_SUCCESS; +} + #+end_src When the required information is completely entered, other data structures are @@ -6093,6 +6137,30 @@ qmckl_exit_code qmckl_provide_factor_een_deriv_e(qmckl_context context) ctx->jastrow.factor_een_deriv_e = factor_een_deriv_e; } + /* Choose the correct compute function (depending on offload type) */ + bool default_compute = true; + +#ifdef HAVE_OPENMP_OFFLOAD + if(ctx->jastrow.offload_type == OFFLOAD_OPENMP) { + qmckl_exit_code rc = + qmckl_compute_factor_een_deriv_e_omp_offload(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->jastrow.cord_num, + ctx->jastrow.dim_cord_vect, + ctx->jastrow.cord_vect_full, + ctx->jastrow.lkpm_combined_index, + ctx->jastrow.tmp_c, + ctx->jastrow.dtmp_c, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.een_rescaled_n_deriv_e, + ctx->jastrow.factor_een_deriv_e); + default_compute = false; + } +#endif + + if(default_compute) { qmckl_exit_code rc = qmckl_compute_factor_een_deriv_e(context, ctx->electron.walk_num, @@ -6107,6 +6175,8 @@ qmckl_exit_code qmckl_provide_factor_een_deriv_e(qmckl_context context) ctx->jastrow.een_rescaled_n, ctx->jastrow.een_rescaled_n_deriv_e, ctx->jastrow.factor_een_deriv_e); + } + if (rc != QMCKL_SUCCESS) { return rc; } @@ -6507,6 +6577,203 @@ end function qmckl_compute_factor_een_deriv_e_f end function qmckl_compute_factor_een_deriv_e #+end_src +*** Compute (OpenMP offload)... + :PROPERTIES: + :Name: qmckl_compute_factor_een_deriv_e + :CRetType: qmckl_exit_code + :FRetType: qmckl_exit_code + :END: + + #+NAME: qmckl_factor_een_deriv_e_omp_offload_args + | Variable | Type | In/Out | Description | + |--------------------------+---------------------------------------------------------------------+--------+------------------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~walk_num~ | ~int64_t~ | in | Number of walkers | + | ~elec_num~ | ~int64_t~ | in | Number of electrons | + | ~nucl_num~ | ~int64_t~ | in | Number of nucleii | + | ~cord_num~ | ~int64_t~ | in | order of polynomials | + | ~dim_cord_vect~ | ~int64_t~ | in | dimension of full coefficient vector | + | ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | in | full coefficient vector | + | ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | in | combined indices | + | ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | in | Temporary intermediate tensor | + | ~dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][4][elec_num]~ | in | vector of non-zero coefficients | + | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor | + | ~een_rescaled_n_deriv_e~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | in | Derivative of Electron-nucleus rescaled factor | + | ~factor_een_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Derivative of Electron-nucleus jastrow | + + + #+begin_src f90 :comments org :tangle (eval f) :noweb yes +#ifdef HAVE_OPENMP_OFFLOAD +integer function qmckl_compute_factor_een_deriv_e_omp_offload_f(context, walk_num, elec_num, nucl_num, cord_num, dim_cord_vect, & + cord_vect_full, lkpm_combined_index, & + tmp_c, dtmp_c, een_rescaled_n, een_rescaled_n_deriv_e, factor_een_deriv_e) & + result(info) + use qmckl + implicit none + integer(qmckl_context), intent(in) :: context + integer*8 , intent(in) :: walk_num, elec_num, cord_num, nucl_num, dim_cord_vect + integer*8 , intent(in) :: lkpm_combined_index(dim_cord_vect,4) + double precision , intent(in) :: cord_vect_full(nucl_num, dim_cord_vect) + double precision , intent(in) :: tmp_c(elec_num, nucl_num,0:cord_num, 0:cord_num-1, walk_num) + double precision , intent(in) :: dtmp_c(elec_num, 4, nucl_num,0:cord_num, 0:cord_num-1, walk_num) + double precision , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num) + double precision , intent(in) :: een_rescaled_n_deriv_e(elec_num, 4, nucl_num, 0:cord_num, walk_num) + double precision , intent(out) :: factor_een_deriv_e(elec_num,4,walk_num) + + integer*8 :: i, a, j, l, k, p, m, n, nw, ii + double precision :: accu, accu2, cn + + info = QMCKL_SUCCESS + + if (context == QMCKL_NULL_CONTEXT) then + info = QMCKL_INVALID_CONTEXT + return + endif + + if (walk_num <= 0) then + info = QMCKL_INVALID_ARG_2 + return + endif + + if (elec_num <= 0) then + info = QMCKL_INVALID_ARG_3 + return + endif + + if (nucl_num <= 0) then + info = QMCKL_INVALID_ARG_4 + return + endif + + if (cord_num <= 0) then + info = QMCKL_INVALID_ARG_5 + return + endif + + factor_een_deriv_e = 0.0d0 + + do nw =1, walk_num + do n = 1, dim_cord_vect + l = lkpm_combined_index(n, 1) + k = lkpm_combined_index(n, 2) + p = lkpm_combined_index(n, 3) + m = lkpm_combined_index(n, 4) + + do a = 1, nucl_num + cn = cord_vect_full(a, n) + if(cn == 0.d0) cycle + + do ii = 1, 4 + do j = 1, elec_num + factor_een_deriv_e(j,ii,nw) = factor_een_deriv_e(j,ii,nw) + (& + tmp_c(j,a,m,k,nw) * een_rescaled_n_deriv_e(j,ii,a,m+l,nw) + & + (dtmp_c(j,ii,a,m,k,nw)) * een_rescaled_n(j,a,m+l,nw) + & + (dtmp_c(j,ii,a,m+l,k,nw)) * een_rescaled_n(j,a,m ,nw) + & + tmp_c(j,a,m+l,k,nw) * een_rescaled_n_deriv_e(j,ii,a,m,nw) & + ) * cn + end do + end do + + cn = cn + cn + do j = 1, elec_num + factor_een_deriv_e(j,4,nw) = factor_een_deriv_e(j,4,nw) + (& + (dtmp_c(j,1,a,m ,k,nw)) * een_rescaled_n_deriv_e(j,1,a,m+l,nw) + & + (dtmp_c(j,2,a,m ,k,nw)) * een_rescaled_n_deriv_e(j,2,a,m+l,nw) + & + (dtmp_c(j,3,a,m ,k,nw)) * een_rescaled_n_deriv_e(j,3,a,m+l,nw) + & + (dtmp_c(j,1,a,m+l,k,nw)) * een_rescaled_n_deriv_e(j,1,a,m ,nw) + & + (dtmp_c(j,2,a,m+l,k,nw)) * een_rescaled_n_deriv_e(j,2,a,m ,nw) + & + (dtmp_c(j,3,a,m+l,k,nw)) * een_rescaled_n_deriv_e(j,3,a,m ,nw) & + ) * cn + end do + end do + end do + end do + +end function qmckl_compute_factor_een_deriv_e_omp_offload_f +#endif + #+end_src + + #+CALL: generate_c_header(table=qmckl_factor_een_deriv_e_omp_offload_args,rettyp=get_value("CRetType"),fname=get_value("Name")) + + #+RESULTS: + #+begin_src c :tangle (eval h_func) :comments org +#ifdef HAVE_OPENMP_OFFLOAD + qmckl_exit_code qmckl_compute_factor_een_deriv_e_omp_offload ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t cord_num, + const int64_t dim_cord_vect, + const double* cord_vect_full, + const int64_t* lkpm_combined_index, + const double* tmp_c, + const double* dtmp_c, + const double* een_rescaled_n, + const double* een_rescaled_n_deriv_e, + double* const factor_een_deriv_e ); +#endif + #+end_src + + + #+CALL: generate_c_interface(table=qmckl_factor_een_deriv_e_omp_offload_args,rettyp=get_value("CRetType"),fname=get_value("Name")) + + #+RESULTS: + #+begin_src f90 :tangle (eval f) :comments org :exports none +#ifdef HAVE_OPENMP_OFFLOAD + integer(c_int32_t) function qmckl_compute_factor_een_deriv_e_omp_offload & + (context, & + walk_num, & + elec_num, & + nucl_num, & + cord_num, & + dim_cord_vect, & + cord_vect_full, & + lkpm_combined_index, & + tmp_c, & + dtmp_c, & + een_rescaled_n, & + een_rescaled_n_deriv_e, & + factor_een_deriv_e) & + bind(C) result(info) + + use, intrinsic :: iso_c_binding + implicit none + + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) , value :: walk_num + integer (c_int64_t) , intent(in) , value :: elec_num + integer (c_int64_t) , intent(in) , value :: nucl_num + integer (c_int64_t) , intent(in) , value :: cord_num + integer (c_int64_t) , intent(in) , value :: dim_cord_vect + real (c_double ) , intent(in) :: cord_vect_full(nucl_num,dim_cord_vect) + integer (c_int64_t) , intent(in) :: lkpm_combined_index(dim_cord_vect,4) + real (c_double ) , intent(in) :: tmp_c(elec_num,nucl_num,0:cord_num,0:cord_num-1,walk_num) + real (c_double ) , intent(in) :: dtmp_c(elec_num,4,nucl_num,0:cord_num,0:cord_num-1,walk_num) + real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num) + real (c_double ) , intent(in) :: een_rescaled_n_deriv_e(elec_num,4,nucl_num,0:cord_num,walk_num) + real (c_double ) , intent(out) :: factor_een_deriv_e(elec_num,4,walk_num) + + integer(c_int32_t), external :: qmckl_compute_factor_een_deriv_e_omp_offload_f + info = qmckl_compute_factor_een_deriv_e_omp_offload_f & + (context, & + walk_num, & + elec_num, & + nucl_num, & + cord_num, & + dim_cord_vect, & + cord_vect_full, & + lkpm_combined_index, & + tmp_c, & + dtmp_c, & + een_rescaled_n, & + een_rescaled_n_deriv_e, & + factor_een_deriv_e) + + end function qmckl_compute_factor_een_deriv_e_omp_offload +#endif + #+end_src + *** Test #+begin_src python :results output :exports none :noweb yes import numpy as np From bcc49ca31215e6bc6456bf30153395e2e5b6d697 Mon Sep 17 00:00:00 2001 From: Aurelien Delval Date: Fri, 25 Mar 2022 13:03:35 +0100 Subject: [PATCH 019/111] Minor fixes to previous commit TODO Start modifying dedicated function to implement offloading Also, as of now, Fortran preprocessor flags should be passed manually, we need to manage this in the configure.ac in the future. For now, when using gfortran, you should pass FCFLAGS="-cpp -DWITH_OPENMP_OFFLOAD" to enable offloading. --- org/qmckl_jastrow.org | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 6a2c2a2..f97464b 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -6604,7 +6604,8 @@ end function qmckl_compute_factor_een_deriv_e_f #+begin_src f90 :comments org :tangle (eval f) :noweb yes #ifdef HAVE_OPENMP_OFFLOAD -integer function qmckl_compute_factor_een_deriv_e_omp_offload_f(context, walk_num, elec_num, nucl_num, cord_num, dim_cord_vect, & +! TODO Add some offload statements +integer function qmckl_compute_factor_een_deriv_e_omp_offload_f(context, walk_num, elec_num, nucl_num, cord_num, dim_cord_vect, & cord_vect_full, lkpm_combined_index, & tmp_c, dtmp_c, een_rescaled_n, een_rescaled_n_deriv_e, factor_een_deriv_e) & result(info) @@ -6715,8 +6716,7 @@ end function qmckl_compute_factor_een_deriv_e_omp_offload_f #endif #+end_src - - #+CALL: generate_c_interface(table=qmckl_factor_een_deriv_e_omp_offload_args,rettyp=get_value("CRetType"),fname=get_value("Name")) +#+CALL: generate_c_interface(table=qmckl_factor_een_deriv_e_omp_offload_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none From 383c6ac78af4eaa0b4dc869aba9f4b80c9aad5d7 Mon Sep 17 00:00:00 2001 From: Aurelien Delval Date: Mon, 28 Mar 2022 07:58:01 +0200 Subject: [PATCH 020/111] Add OFFLOAD_FLAGS, OFFLOAD_CFLAGS and OFFLOAD_FCFLAGS vars to configure --- configure.ac | 3 +++ org/qmckl_jastrow.org | 2 ++ 2 files changed, 5 insertions(+) diff --git a/configure.ac b/configure.ac index 668fe2a..2993873 100644 --- a/configure.ac +++ b/configure.ac @@ -235,10 +235,13 @@ if test "$FC" = "verificarlo-f"; then fi # Enable GPU offloading + # OpenMP offloading AC_ARG_ENABLE(openmp-offload, [AS_HELP_STRING([--openmp-offload],[Use OpenMP-offloaded functions])], HAVE_OPENMP_OFFLOAD=$enableval, HAVE_OPENMP_OFFLOAD=no) AS_IF([test "$HAVE_OPENMP_OFFLOAD" = "yes"], [ AC_DEFINE([HAVE_OPENMP_OFFLOAD], [1], [If defined, activate OpenMP-offloaded routines]) + CFLAGS="$OFFLOAD_FLAGS $OFFLOAD_CFLAGS $CFLAGS" + FCFLAGS="$OFFLOAD_FLAGS $OFFLOAD_FCFLAGS -DHAVE_OPENMP_OFFLOAD $FCFLAGS" ]) AC_ARG_ENABLE(debug, [AS_HELP_STRING([--enable-debug],[compile for debugging])], ok=$enableval, ok=no) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index f97464b..cf0903c 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -6654,6 +6654,7 @@ integer function qmckl_compute_factor_een_deriv_e_omp_offload_f(context, walk_nu factor_een_deriv_e = 0.0d0 do nw =1, walk_num + !$omp target do n = 1, dim_cord_vect l = lkpm_combined_index(n, 1) k = lkpm_combined_index(n, 2) @@ -6688,6 +6689,7 @@ integer function qmckl_compute_factor_een_deriv_e_omp_offload_f(context, walk_nu end do end do end do + !$omp end target end do end function qmckl_compute_factor_een_deriv_e_omp_offload_f From 99306473a4cb418c81faf9656ccf8ec40c34bbea Mon Sep 17 00:00:00 2001 From: Aurelien Delval Date: Wed, 30 Mar 2022 09:01:32 +0200 Subject: [PATCH 021/111] Start OpenACC implementation in Jastro, including compute_dtmp_c --- configure.ac | 12 +-- org/qmckl_jastrow.org | 240 ++++++++++++++++++++++++++++++++++++------ 2 files changed, 214 insertions(+), 38 deletions(-) diff --git a/configure.ac b/configure.ac index 2993873..8bd6747 100644 --- a/configure.ac +++ b/configure.ac @@ -236,12 +236,12 @@ fi # Enable GPU offloading -# OpenMP offloading -AC_ARG_ENABLE(openmp-offload, [AS_HELP_STRING([--openmp-offload],[Use OpenMP-offloaded functions])], HAVE_OPENMP_OFFLOAD=$enableval, HAVE_OPENMP_OFFLOAD=no) -AS_IF([test "$HAVE_OPENMP_OFFLOAD" = "yes"], [ - AC_DEFINE([HAVE_OPENMP_OFFLOAD], [1], [If defined, activate OpenMP-offloaded routines]) +# OpenACC offloading +AC_ARG_ENABLE(openacc-offload, [AS_HELP_STRING([--openacc-offload],[Use OpenACC-offloaded functions])], HAVE_OPENACC_OFFLOAD=$enableval, HAVE_OPENACC_OFFLOAD=no) +AS_IF([test "$HAVE_OPENACC_OFFLOAD" = "yes"], [ + AC_DEFINE([HAVE_OPENACC_OFFLOAD], [1], [If defined, activate OpenACC-offloaded routines]) CFLAGS="$OFFLOAD_FLAGS $OFFLOAD_CFLAGS $CFLAGS" - FCFLAGS="$OFFLOAD_FLAGS $OFFLOAD_FCFLAGS -DHAVE_OPENMP_OFFLOAD $FCFLAGS" + FCFLAGS="$OFFLOAD_FLAGS $OFFLOAD_FCFLAGS -DHAVE_OPENACC_OFFLOAD $FCFLAGS" ]) AC_ARG_ENABLE(debug, [AS_HELP_STRING([--enable-debug],[compile for debugging])], ok=$enableval, ok=no) @@ -374,7 +374,7 @@ LDFLAGS:........: ${LDFLAGS} LIBS............: ${LIBS} USE CHAMELEON...: ${with_chameleon} HPC version.....: ${HAVE_HPC} -OpenMP offload .: ${HAVE_OPENMP_OFFLOAD} +OpenACC offload : ${HAVE_OPENACC_OFFLOAD} Package features: ${ARGS} diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index cf0903c..70e1a8b 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -330,7 +330,7 @@ kappa_inv = 1.0/kappa #+begin_src c :comments org :tangle (eval h_type) typedef enum qmckl_jastrow_offload_type{ OFFLOAD_NONE, - OFFLOAD_OPENMP + OFFLOAD_OPENACC } qmckl_jastrow_offload_type; #+end_src @@ -4851,7 +4851,7 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = (ctx->jastrow.cord_num) * (ctx->jastrow.cord_num + 1) - * 4 * ctx->electron.num * ctx->nucleus.num * ctx->electron.walk_num * sizeof(double); + ,* 4 * ctx->electron.num * ctx->nucleus.num * ctx->electron.walk_num * sizeof(double); double* dtmp_c = (double*) qmckl_malloc(context, mem_info); if (dtmp_c == NULL) { @@ -4863,8 +4863,13 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) ctx->jastrow.dtmp_c = dtmp_c; } - qmckl_exit_code rc = - qmckl_compute_dtmp_c(context, + /* Choose the correct compute function (depending on offload type) */ + bool default_compute = true; + + #ifdef HAVE_OPENACC_OFFLOAD + if(ctx->jastrow.offload_type == OFFLOAD_OPENACC) { + qmckl_exit_code rc = + qmckl_compute_dtmp_c_acc_offload(context, ctx->jastrow.cord_num, ctx->electron.num, ctx->nucleus.num, @@ -4872,8 +4877,26 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) ctx->jastrow.een_rescaled_e_deriv_e, ctx->jastrow.een_rescaled_n, ctx->jastrow.dtmp_c); - if (rc != QMCKL_SUCCESS) { - return rc; + default_compute = false; + if (rc != QMCKL_SUCCESS) { + return rc; + } + } + #endif + + if(default_compute) { + qmckl_exit_code rc = + qmckl_compute_dtmp_c(context, + ctx->jastrow.cord_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->electron.walk_num, + ctx->jastrow.een_rescaled_e_deriv_e, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.dtmp_c); + if (rc != QMCKL_SUCCESS) { + return rc; + } } ctx->jastrow.dtmp_c_date = ctx->date; @@ -5439,6 +5462,156 @@ end function qmckl_compute_dtmp_c_f end function qmckl_compute_dtmp_c #+end_src +*** Compute dtmp_c (OpenACC offload) + :PROPERTIES: + :Name: qmckl_compute_dtmp_c_acc_offload + :CRetType: qmckl_exit_code + :FRetType: qmckl_exit_code + :END: + + #+NAME: qmckl_factor_dtmp_c_acc_offload_args + | Variable | Type | In/Out | Description | + |--------------------------+------------------------------------------------------------------+--------+-----------------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~cord_num~ | ~int64_t~ | in | Order of polynomials | + | ~elec_num~ | ~int64_t~ | in | Number of electrons | + | ~nucl_num~ | ~int64_t~ | in | Number of nucleii | + | ~walk_num~ | ~int64_t~ | in | Number of walkers | + | ~een_rescaled_e_deriv_e~ | ~double[walk_num][0:cord_num][elec_num][4][elec_num]~ | in | Electron-electron rescaled factor derivatives | + | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor | + | ~dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | out | vector of non-zero coefficients | + + #+begin_src f90 :comments org :tangle (eval f) :noweb yes +integer function qmckl_compute_dtmp_c_acc_offload_f(context, cord_num, elec_num, nucl_num, & + walk_num, een_rescaled_e_deriv_e, een_rescaled_n, dtmp_c) & + result(info) + use qmckl + implicit none + integer(qmckl_context), intent(in) :: context + integer*8 , intent(in) :: cord_num + integer*8 , intent(in) :: elec_num + integer*8 , intent(in) :: nucl_num + integer*8 , intent(in) :: walk_num + double precision , intent(in) :: een_rescaled_e_deriv_e(elec_num, 4, elec_num, 0:cord_num, walk_num) + double precision , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num) + double precision , intent(out) :: dtmp_c(elec_num, 4, nucl_num,0:cord_num, 0:cord_num-1, walk_num) + double precision :: x, tmp + integer*8 :: i, j, jj, k2, a, l, kk, p, lmax, nw, ii + character :: TransA, TransB + double precision :: alpha, beta + integer*8 :: M, N, K, LDA, LDB, LDC + + TransA = 'N' + TransB = 'N' + alpha = 1.0d0 + beta = 0.0d0 + + info = QMCKL_SUCCESS + + if (context == QMCKL_NULL_CONTEXT) then + info = QMCKL_INVALID_CONTEXT + return + endif + + if (cord_num <= 0) then + info = QMCKL_INVALID_ARG_2 + return + endif + + if (elec_num <= 0) then + info = QMCKL_INVALID_ARG_3 + return + endif + + if (nucl_num <= 0) then + info = QMCKL_INVALID_ARG_4 + return + endif + + M = 4*elec_num + N = nucl_num*(cord_num + 1) + K = elec_num + LDA = 4*size(een_rescaled_e_deriv_e,1) + LDB = size(een_rescaled_n,1) + LDC = 4*size(dtmp_c,1) + + do nw=1, walk_num + do i=0, cord_num-1 + + ! Single DGEMM + do j=0,cord_num + do jj=1,nucl_num + do k2=1,4 + do kk=1,elec_num + + tmp = 0.0 + do l=1,K + tmp = tmp + & + een_rescaled_e_deriv_e(kk, k2, l, i, nw) * een_rescaled_n(l, jj, j, nw) + enddo + ! affect tmp + dtmp_c(kk, k2, jj, j, i, nw ) = tmp + + enddo + enddo + enddo + enddo + + + !info = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & + ! een_rescaled_e_deriv_e(1,1,1,i,nw),LDA*1_8, & + ! een_rescaled_n(1,1,0,nw),LDB*1_8, & + ! beta, & + ! dtmp_c(1,1,1,0,i,nw),LDC) + end do + end do + +end function qmckl_compute_dtmp_c_acc_offload_f + #+end_src + + #+CALL: generate_c_header(table=qmckl_factor_dtmp_c_acc_offload_args,rettyp=get_value("CRetType"),fname=get_value("Name")) + + #+RESULTS: + #+begin_src c :tangle (eval h_func) :comments org + qmckl_exit_code qmckl_compute_dtmp_c_acc_offload ( + const qmckl_context context, + const int64_t cord_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t walk_num, + const double* een_rescaled_e_deriv_e, + const double* een_rescaled_n, + double* const dtmp_c ); + #+end_src + + + #+CALL: generate_c_interface(table=qmckl_factor_dtmp_c_acc_offload_args,rettyp=get_value("CRetType"),fname=get_value("Name")) + + #+RESULTS: + #+begin_src f90 :tangle (eval f) :comments org :exports none + integer(c_int32_t) function qmckl_compute_dtmp_c_acc_offload & + (context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e_deriv_e, een_rescaled_n, dtmp_c) & + bind(C) result(info) + + use, intrinsic :: iso_c_binding + implicit none + + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) , value :: cord_num + integer (c_int64_t) , intent(in) , value :: elec_num + integer (c_int64_t) , intent(in) , value :: nucl_num + integer (c_int64_t) , intent(in) , value :: walk_num + real (c_double ) , intent(in) :: een_rescaled_e_deriv_e(elec_num,4,elec_num,0:cord_num,walk_num) + real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num) + real (c_double ) , intent(out) :: dtmp_c(elec_num,nucl_num,0:cord_num,0:cord_num-1,walk_num) + + integer(c_int32_t), external :: qmckl_compute_dtmp_c_f + info = qmckl_compute_dtmp_c_f & + (context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e_deriv_e, een_rescaled_n, dtmp_c) + + end function qmckl_compute_dtmp_c_acc_offload + #+end_src + *** Test #+name: helper_funcs @@ -6140,10 +6313,10 @@ qmckl_exit_code qmckl_provide_factor_een_deriv_e(qmckl_context context) /* Choose the correct compute function (depending on offload type) */ bool default_compute = true; -#ifdef HAVE_OPENMP_OFFLOAD - if(ctx->jastrow.offload_type == OFFLOAD_OPENMP) { + #ifdef HAVE_OPENACC_OFFLOAD + if(ctx->jastrow.offload_type == OFFLOAD_OPENACC) { qmckl_exit_code rc = - qmckl_compute_factor_een_deriv_e_omp_offload(context, + qmckl_compute_factor_een_deriv_e_acc_offload(context, ctx->electron.walk_num, ctx->electron.num, ctx->nucleus.num, @@ -6157,8 +6330,11 @@ qmckl_exit_code qmckl_provide_factor_een_deriv_e(qmckl_context context) ctx->jastrow.een_rescaled_n_deriv_e, ctx->jastrow.factor_een_deriv_e); default_compute = false; + if (rc != QMCKL_SUCCESS) { + return rc; + } } -#endif + #endif if(default_compute) { qmckl_exit_code rc = @@ -6175,10 +6351,9 @@ qmckl_exit_code qmckl_provide_factor_een_deriv_e(qmckl_context context) ctx->jastrow.een_rescaled_n, ctx->jastrow.een_rescaled_n_deriv_e, ctx->jastrow.factor_een_deriv_e); - } - - if (rc != QMCKL_SUCCESS) { - return rc; + if (rc != QMCKL_SUCCESS) { + return rc; + } } ctx->jastrow.factor_een_deriv_e_date = ctx->date; @@ -6577,14 +6752,14 @@ end function qmckl_compute_factor_een_deriv_e_f end function qmckl_compute_factor_een_deriv_e #+end_src -*** Compute (OpenMP offload)... +*** Compute (OpenACC offload) :PROPERTIES: :Name: qmckl_compute_factor_een_deriv_e :CRetType: qmckl_exit_code :FRetType: qmckl_exit_code :END: - #+NAME: qmckl_factor_een_deriv_e_omp_offload_args + #+NAME: qmckl_factor_een_deriv_e_acc_offload_args | Variable | Type | In/Out | Description | |--------------------------+---------------------------------------------------------------------+--------+------------------------------------------------| | ~context~ | ~qmckl_context~ | in | Global state | @@ -6603,9 +6778,8 @@ end function qmckl_compute_factor_een_deriv_e_f #+begin_src f90 :comments org :tangle (eval f) :noweb yes -#ifdef HAVE_OPENMP_OFFLOAD -! TODO Add some offload statements -integer function qmckl_compute_factor_een_deriv_e_omp_offload_f(context, walk_num, elec_num, nucl_num, cord_num, dim_cord_vect, & +#ifdef HAVE_OPENACC_OFFLOAD +integer function qmckl_compute_factor_een_deriv_e_acc_offload_f(context, walk_num, elec_num, nucl_num, cord_num, dim_cord_vect, & cord_vect_full, lkpm_combined_index, & tmp_c, dtmp_c, een_rescaled_n, een_rescaled_n_deriv_e, factor_een_deriv_e) & result(info) @@ -6653,8 +6827,8 @@ integer function qmckl_compute_factor_een_deriv_e_omp_offload_f(context, walk_nu factor_een_deriv_e = 0.0d0 + !$acc parallel do nw =1, walk_num - !$omp target do n = 1, dim_cord_vect l = lkpm_combined_index(n, 1) k = lkpm_combined_index(n, 2) @@ -6665,6 +6839,7 @@ integer function qmckl_compute_factor_een_deriv_e_omp_offload_f(context, walk_nu cn = cord_vect_full(a, n) if(cn == 0.d0) cycle + !$acc loop collapse(2) do ii = 1, 4 do j = 1, elec_num factor_een_deriv_e(j,ii,nw) = factor_een_deriv_e(j,ii,nw) + (& @@ -6677,6 +6852,8 @@ integer function qmckl_compute_factor_een_deriv_e_omp_offload_f(context, walk_nu end do cn = cn + cn + + !$acc loop do j = 1, elec_num factor_een_deriv_e(j,4,nw) = factor_een_deriv_e(j,4,nw) + (& (dtmp_c(j,1,a,m ,k,nw)) * een_rescaled_n_deriv_e(j,1,a,m+l,nw) + & @@ -6689,19 +6866,18 @@ integer function qmckl_compute_factor_een_deriv_e_omp_offload_f(context, walk_nu end do end do end do - !$omp end target end do - -end function qmckl_compute_factor_een_deriv_e_omp_offload_f + !$acc end parallel +end function qmckl_compute_factor_een_deriv_e_acc_offload_f #endif #+end_src - #+CALL: generate_c_header(table=qmckl_factor_een_deriv_e_omp_offload_args,rettyp=get_value("CRetType"),fname=get_value("Name")) + #+CALL: generate_c_header(table=qmckl_factor_een_deriv_e_acc_offload_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org -#ifdef HAVE_OPENMP_OFFLOAD - qmckl_exit_code qmckl_compute_factor_een_deriv_e_omp_offload ( +#ifdef HAVE_OPENACC_OFFLOAD + qmckl_exit_code qmckl_compute_factor_een_deriv_e_acc_offload ( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, @@ -6718,12 +6894,12 @@ end function qmckl_compute_factor_een_deriv_e_omp_offload_f #endif #+end_src -#+CALL: generate_c_interface(table=qmckl_factor_een_deriv_e_omp_offload_args,rettyp=get_value("CRetType"),fname=get_value("Name")) +#+CALL: generate_c_interface(table=qmckl_factor_een_deriv_e_acc_offload_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none -#ifdef HAVE_OPENMP_OFFLOAD - integer(c_int32_t) function qmckl_compute_factor_een_deriv_e_omp_offload & +#ifdef HAVE_OPENACC_OFFLOAD + integer(c_int32_t) function qmckl_compute_factor_een_deriv_e_acc_offload & (context, & walk_num, & elec_num, & @@ -6756,8 +6932,8 @@ end function qmckl_compute_factor_een_deriv_e_omp_offload_f real (c_double ) , intent(in) :: een_rescaled_n_deriv_e(elec_num,4,nucl_num,0:cord_num,walk_num) real (c_double ) , intent(out) :: factor_een_deriv_e(elec_num,4,walk_num) - integer(c_int32_t), external :: qmckl_compute_factor_een_deriv_e_omp_offload_f - info = qmckl_compute_factor_een_deriv_e_omp_offload_f & + integer(c_int32_t), external :: qmckl_compute_factor_een_deriv_e_acc_offload_f + info = qmckl_compute_factor_een_deriv_e_acc_offload_f & (context, & walk_num, & elec_num, & @@ -6772,7 +6948,7 @@ end function qmckl_compute_factor_een_deriv_e_omp_offload_f een_rescaled_n_deriv_e, & factor_een_deriv_e) - end function qmckl_compute_factor_een_deriv_e_omp_offload + end function qmckl_compute_factor_een_deriv_e_acc_offload #endif #+end_src From 9428eaa19e628906ae456fc57680e41652210b41 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aur=C3=A9lien=20Delval?= Date: Wed, 30 Mar 2022 16:16:06 +0200 Subject: [PATCH 022/111] Implement computation of tmp_c and dtmp_c in OpenACC These 2 kernels seem to give good speedup compared to the CPU BLAS versions. However, the current GPU implementation of factor_een_deriv seems to be slightly slower (on the tested machine). TODO: - Try to improve factor_een_deriv GPU implem - Try out a cuBLAS implementation of tmp_c and dtmp_c --- org/qmckl_jastrow.org | 235 +++++++++++++++++++++++++++++++++--------- 1 file changed, 184 insertions(+), 51 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 70e1a8b..ccf0c4e 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -4809,19 +4809,41 @@ qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context) } ctx->jastrow.tmp_c = tmp_c; } + /* Choose the correct compute function (depending on offload type) */ + bool default_compute = true; - qmckl_exit_code rc = - qmckl_compute_tmp_c(context, - ctx->jastrow.cord_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->electron.walk_num, - ctx->jastrow.een_rescaled_e, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.tmp_c); - if (rc != QMCKL_SUCCESS) { - return rc; + #ifdef HAVE_OPENACC_OFFLOAD + if(ctx->jastrow.offload_type == OFFLOAD_OPENACC) { + qmckl_exit_code rc = + qmckl_compute_tmp_c_acc_offload(context, + ctx->jastrow.cord_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->electron.walk_num, + ctx->jastrow.een_rescaled_e, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.tmp_c); + if (rc != QMCKL_SUCCESS) { + return rc; + } } + #endif + + if(default_compute) { + qmckl_exit_code rc = + qmckl_compute_tmp_c(context, + ctx->jastrow.cord_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->electron.walk_num, + ctx->jastrow.een_rescaled_e, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.tmp_c); + if (rc != QMCKL_SUCCESS) { + return rc; + } + } + ctx->jastrow.tmp_c_date = ctx->date; } @@ -5332,6 +5354,134 @@ end function qmckl_compute_tmp_c_f end function qmckl_compute_tmp_c #+end_src +*** Compute tmp_c (OpenACC offload) + :PROPERTIES: + :Name: qmckl_compute_tmp_c + :CRetType: qmckl_exit_code + :FRetType: qmckl_exit_code + :END: + + #+NAME: qmckl_factor_tmp_c_acc_offload_args + | Variable | Type | In/Out | Description | + |------------------+------------------------------------------------------------------+--------+-----------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~cord_num~ | ~int64_t~ | in | Order of polynomials | + | ~elec_num~ | ~int64_t~ | in | Number of electrons | + | ~nucl_num~ | ~int64_t~ | in | Number of nucleii | + | ~walk_num~ | ~int64_t~ | in | Number of walkers | + | ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | in | Electron-electron rescaled factor | + | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor | + | ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | out | vector of non-zero coefficients | + + #+begin_src f90 :comments org :tangle (eval f) :noweb yes +integer function qmckl_compute_tmp_c_acc_offload_f(context, cord_num, elec_num, nucl_num, & + walk_num, een_rescaled_e, een_rescaled_n, tmp_c) & + result(info) + use qmckl + implicit none + integer(qmckl_context), intent(in) :: context + integer*8 , intent(in) :: cord_num + integer*8 , intent(in) :: elec_num + integer*8 , intent(in) :: nucl_num + integer*8 , intent(in) :: walk_num + double precision , intent(in) :: een_rescaled_e(elec_num, elec_num, 0:cord_num, walk_num) + double precision , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num) + double precision , intent(out) :: tmp_c(elec_num, nucl_num,0:cord_num, 0:cord_num-1, walk_num) + double precision :: tmp + integer*8 :: i, j, jj, k, l, p, lmax, nw + + + info = QMCKL_SUCCESS + if (context == QMCKL_NULL_CONTEXT) then + info = QMCKL_INVALID_CONTEXT + return + endif + + if (cord_num <= 0) then + info = QMCKL_INVALID_ARG_2 + return + endif + + if (elec_num <= 0) then + info = QMCKL_INVALID_ARG_3 + return + endif + + if (nucl_num <= 0) then + info = QMCKL_INVALID_ARG_4 + return + endif + + !$acc parallel + !$acc loop independent gang worker vector collapse(5) + do nw=1, walk_num + do i=0, cord_num-1 + + do j=0,cord_num + do jj=1,nucl_num + do k=1,elec_num + + tmp = 0.0 + do l=1,elec_num + tmp = tmp + & + een_rescaled_e(k, l, i, nw) * een_rescaled_n(l, jj, j, nw) + end do + tmp_c(k, jj, j, i, nw) = tmp + + end do + end do + end do + + end do + end do + !$acc end parallel + + +end function qmckl_compute_tmp_c_acc_offload_f + #+end_src + + #+CALL: generate_c_header(table=qmckl_factor_tmp_c_acc_offload_args,rettyp=get_value("CRetType"),fname=get_value("Name")) + + #+RESULTS: + #+begin_src c :tangle (eval h_func) :comments org + qmckl_exit_code qmckl_compute_tmp_c_acc_offload ( + const qmckl_context context, + const int64_t cord_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t walk_num, + const double* een_rescaled_e, + const double* een_rescaled_n, + double* const tmp_c ); + #+end_src + + + #+CALL: generate_c_interface(table=qmckl_factor_tmp_c_acc_offload_args,rettyp=get_value("CRetType"),fname=get_value("Name")) + + #+RESULTS: + #+begin_src f90 :tangle (eval f) :comments org :exports none + integer(c_int32_t) function qmckl_compute_tmp_c_acc_offload & + (context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e, een_rescaled_n, tmp_c) & + bind(C) result(info) + + use, intrinsic :: iso_c_binding + implicit none + + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) , value :: cord_num + integer (c_int64_t) , intent(in) , value :: elec_num + integer (c_int64_t) , intent(in) , value :: nucl_num + integer (c_int64_t) , intent(in) , value :: walk_num + real (c_double ) , intent(in) :: een_rescaled_e(elec_num,elec_num,0:cord_num,walk_num) + real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num) + real (c_double ) , intent(out) :: tmp_c(elec_num,nucl_num,0:cord_num,0:cord_num-1,walk_num) + + integer(c_int32_t), external :: qmckl_compute_tmp_c_acc_offload_f + info = qmckl_compute_tmp_c_acc_offload_f & + (context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e, een_rescaled_n, tmp_c) + + end function qmckl_compute_tmp_c_acc_offload + #+end_src *** Compute dtmp_c :PROPERTIES: @@ -5495,19 +5645,10 @@ integer function qmckl_compute_dtmp_c_acc_offload_f(context, cord_num, elec_num, double precision , intent(in) :: een_rescaled_e_deriv_e(elec_num, 4, elec_num, 0:cord_num, walk_num) double precision , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num) double precision , intent(out) :: dtmp_c(elec_num, 4, nucl_num,0:cord_num, 0:cord_num-1, walk_num) - double precision :: x, tmp - integer*8 :: i, j, jj, k2, a, l, kk, p, lmax, nw, ii - character :: TransA, TransB - double precision :: alpha, beta - integer*8 :: M, N, K, LDA, LDB, LDC - - TransA = 'N' - TransB = 'N' - alpha = 1.0d0 - beta = 0.0d0 + double precision :: tmp + integer*8 :: nw, i, j, jj, k, kk, l info = QMCKL_SUCCESS - if (context == QMCKL_NULL_CONTEXT) then info = QMCKL_INVALID_CONTEXT return @@ -5528,44 +5669,32 @@ integer function qmckl_compute_dtmp_c_acc_offload_f(context, cord_num, elec_num, return endif - M = 4*elec_num - N = nucl_num*(cord_num + 1) - K = elec_num - LDA = 4*size(een_rescaled_e_deriv_e,1) - LDB = size(een_rescaled_n,1) - LDC = 4*size(dtmp_c,1) - + !$acc parallel + !$acc loop independent gang worker vector collapse(6) do nw=1, walk_num do i=0, cord_num-1 - ! Single DGEMM - do j=0,cord_num + do j=0,cord_num do jj=1,nucl_num - do k2=1,4 + do k=1,4 do kk=1,elec_num tmp = 0.0 - do l=1,K + do l=1,elec_num tmp = tmp + & - een_rescaled_e_deriv_e(kk, k2, l, i, nw) * een_rescaled_n(l, jj, j, nw) - enddo - ! affect tmp - dtmp_c(kk, k2, jj, j, i, nw ) = tmp + een_rescaled_e_deriv_e(kk, k, l, i, nw) * een_rescaled_n(l, jj, j, nw) + end do + dtmp_c(kk, k, jj, j, i, nw ) = tmp - enddo - enddo - enddo - enddo - - - !info = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ! een_rescaled_e_deriv_e(1,1,1,i,nw),LDA*1_8, & - ! een_rescaled_n(1,1,0,nw),LDB*1_8, & - ! beta, & - ! dtmp_c(1,1,1,0,i,nw),LDC) + end do + end do end do end do + end do + end do + !$acc end parallel + end function qmckl_compute_dtmp_c_acc_offload_f #+end_src @@ -5605,8 +5734,8 @@ end function qmckl_compute_dtmp_c_acc_offload_f real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num) real (c_double ) , intent(out) :: dtmp_c(elec_num,nucl_num,0:cord_num,0:cord_num-1,walk_num) - integer(c_int32_t), external :: qmckl_compute_dtmp_c_f - info = qmckl_compute_dtmp_c_f & + integer(c_int32_t), external :: qmckl_compute_dtmp_c_acc_offload_f + info = qmckl_compute_dtmp_c_acc_offload_f & (context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e_deriv_e, een_rescaled_n, dtmp_c) end function qmckl_compute_dtmp_c_acc_offload @@ -6316,7 +6445,11 @@ qmckl_exit_code qmckl_provide_factor_een_deriv_e(qmckl_context context) #ifdef HAVE_OPENACC_OFFLOAD if(ctx->jastrow.offload_type == OFFLOAD_OPENACC) { qmckl_exit_code rc = - qmckl_compute_factor_een_deriv_e_acc_offload(context, + // CPU version + qmckl_compute_factor_een_deriv_e(context, + + // GPU version : No speedup on this kernel yet + // qmckl_compute_factor_een_deriv_e_acc_offload(context, ctx->electron.walk_num, ctx->electron.num, ctx->nucleus.num, From 26bbd6f3412aedac48c55d1a9fbc7325df74d568 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aur=C3=A9lien=20Delval?= Date: Fri, 1 Apr 2022 09:19:56 +0200 Subject: [PATCH 023/111] Start work on cuBLAS implementation TODO Replace CPU BLAS calls by cuBLAS calls (will probably require to write a Fortran to the functions we're interested in, at least DGEMMs) --- org/qmckl_jastrow.org | 297 +++++++++++++++++++++++++++++++++++++++++- 1 file changed, 296 insertions(+), 1 deletion(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index ccf0c4e..8e2a00c 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -330,7 +330,8 @@ kappa_inv = 1.0/kappa #+begin_src c :comments org :tangle (eval h_type) typedef enum qmckl_jastrow_offload_type{ OFFLOAD_NONE, - OFFLOAD_OPENACC + OFFLOAD_OPENACC, + OFFLOAD_CUBLAS } qmckl_jastrow_offload_type; #+end_src @@ -4829,6 +4830,23 @@ qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context) } #endif + #ifdef HAVE_CUBLAS_OFFLOAD + if(ctx->jastrow.offload_type == OFFLOAD_CUBLAS) { + qmckl_exit_code rc = + qmckl_compute_tmp_c_cublas_offload(context, + ctx->jastrow.cord_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->electron.walk_num, + ctx->jastrow.een_rescaled_e, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.tmp_c); + if (rc != QMCKL_SUCCESS) { + return rc; + } + } + #endif + if(default_compute) { qmckl_exit_code rc = qmckl_compute_tmp_c(context, @@ -4906,6 +4924,24 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) } #endif + #ifdef HAVE_CUBLAS_OFFLOAD + if(ctx->jastrow.offload_type == OFFLOAD_CUBLAS) { + qmckl_exit_code rc = + qmckl_compute_dtmp_c_cublas_offload(context, + ctx->jastrow.cord_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->electron.walk_num, + ctx->jastrow.een_rescaled_e_deriv_e, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.dtmp_c); + default_compute = false; + if (rc != QMCKL_SUCCESS) { + return rc; + } + } + #endif + if(default_compute) { qmckl_exit_code rc = qmckl_compute_dtmp_c(context, @@ -5483,6 +5519,137 @@ end function qmckl_compute_tmp_c_acc_offload_f end function qmckl_compute_tmp_c_acc_offload #+end_src +*** Compute tmp_c (cuBLAS offload) + :PROPERTIES: + :Name: qmckl_compute_tmp_c_cublas_offload + :CRetType: qmckl_exit_code + :FRetType: qmckl_exit_code + :END: + + #+NAME: qmckl_factor_tmp_c_cublas_offload_args + | Variable | Type | In/Out | Description | + |------------------+------------------------------------------------------------------+--------+-----------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~cord_num~ | ~int64_t~ | in | Order of polynomials | + | ~elec_num~ | ~int64_t~ | in | Number of electrons | + | ~nucl_num~ | ~int64_t~ | in | Number of nucleii | + | ~walk_num~ | ~int64_t~ | in | Number of walkers | + | ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | in | Electron-electron rescaled factor | + | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor | + | ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | out | vector of non-zero coefficients | + + #+begin_src f90 :comments org :tangle (eval f) :noweb yes +integer function qmckl_compute_tmp_c_cublas_offload_f(context, cord_num, elec_num, nucl_num, & + walk_num, een_rescaled_e, een_rescaled_n, tmp_c) & + result(info) + use qmckl + implicit none + integer(qmckl_context), intent(in) :: context + integer*8 , intent(in) :: cord_num + integer*8 , intent(in) :: elec_num + integer*8 , intent(in) :: nucl_num + integer*8 , intent(in) :: walk_num + double precision , intent(in) :: een_rescaled_e(elec_num, elec_num, 0:cord_num, walk_num) + double precision , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num) + double precision , intent(out) :: tmp_c(elec_num, nucl_num,0:cord_num, 0:cord_num-1, walk_num) + double precision :: x + integer*8 :: i, j, a, l, kk, p, lmax, nw + character :: TransA, TransB + double precision :: alpha, beta + integer*8 :: M, N, K, LDA, LDB, LDC + + TransA = 'N' + TransB = 'N' + alpha = 1.0d0 + beta = 0.0d0 + + info = QMCKL_SUCCESS + + if (context == QMCKL_NULL_CONTEXT) then + info = QMCKL_INVALID_CONTEXT + return + endif + + if (cord_num <= 0) then + info = QMCKL_INVALID_ARG_2 + return + endif + + if (elec_num <= 0) then + info = QMCKL_INVALID_ARG_3 + return + endif + + if (nucl_num <= 0) then + info = QMCKL_INVALID_ARG_4 + return + endif + + M = elec_num + N = nucl_num*(cord_num + 1) + K = elec_num + LDA = size(een_rescaled_e,1) + LDB = size(een_rescaled_n,1) + LDC = size(tmp_c,1) + + ! Alloc and copy memory on device + + do nw=1, walk_num + do i=0, cord_num-1 + info = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & + een_rescaled_e(1,1,i,nw),LDA*1_8, & + een_rescaled_n(1,1,0,nw),LDB*1_8, & + beta, & + tmp_c(1,1,0,i,nw),LDC) + end do + end do + +end function qmckl_compute_tmp_c_cublas_offload_f + #+end_src + + #+CALL: generate_c_header(table=qmckl_factor_tmp_c_cublas_offload_args,rettyp=get_value("CRetType"),fname=get_value("Name")) + + #+RESULTS: + #+begin_src c :tangle (eval h_func) :comments org + qmckl_exit_code qmckl_compute_tmp_c_cublas_offload ( + const qmckl_context context, + const int64_t cord_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t walk_num, + const double* een_rescaled_e, + const double* een_rescaled_n, + double* const tmp_c ); + #+end_src + + + #+CALL: generate_c_interface(table=qmckl_factor_tmp_c_cublas_offload_args,rettyp=get_value("CRetType"),fname=get_value("Name")) + + #+RESULTS: + #+begin_src f90 :tangle (eval f) :comments org :exports none + integer(c_int32_t) function qmckl_compute_tmp_c_cublas_offload & + (context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e, een_rescaled_n, tmp_c) & + bind(C) result(info) + + use, intrinsic :: iso_c_binding + implicit none + + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) , value :: cord_num + integer (c_int64_t) , intent(in) , value :: elec_num + integer (c_int64_t) , intent(in) , value :: nucl_num + integer (c_int64_t) , intent(in) , value :: walk_num + real (c_double ) , intent(in) :: een_rescaled_e(elec_num,elec_num,0:cord_num,walk_num) + real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num) + real (c_double ) , intent(out) :: tmp_c(elec_num,nucl_num,0:cord_num,0:cord_num-1,walk_num) + + integer(c_int32_t), external :: qmckl_compute_tmp_c_cublas_offload_f + info = qmckl_compute_tmp_c_cublas_offload_f & + (context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e, een_rescaled_n, tmp_c) + + end function qmckl_compute_tmp_c_cublas_offload + #+end_src + *** Compute dtmp_c :PROPERTIES: :Name: qmckl_compute_dtmp_c @@ -5740,6 +5907,134 @@ end function qmckl_compute_dtmp_c_acc_offload_f end function qmckl_compute_dtmp_c_acc_offload #+end_src +*** Compute dtmp_c (cuBLAS offload) + :PROPERTIES: + :Name: qmckl_compute_dtmp_c + :CRetType: qmckl_exit_code + :FRetType: qmckl_exit_code + :END: + + #+NAME: qmckl_factor_dtmp_c_cublas_offload_args + | Variable | Type | In/Out | Description | + |--------------------------+------------------------------------------------------------------+--------+-----------------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~cord_num~ | ~int64_t~ | in | Order of polynomials | + | ~elec_num~ | ~int64_t~ | in | Number of electrons | + | ~nucl_num~ | ~int64_t~ | in | Number of nucleii | + | ~walk_num~ | ~int64_t~ | in | Number of walkers | + | ~een_rescaled_e_deriv_e~ | ~double[walk_num][0:cord_num][elec_num][4][elec_num]~ | in | Electron-electron rescaled factor derivatives | + | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor | + | ~dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | out | vector of non-zero coefficients | + + #+begin_src f90 :comments org :tangle (eval f) :noweb yes +integer function qmckl_compute_dtmp_c_cublas_offload_f(context, cord_num, elec_num, nucl_num, & + walk_num, een_rescaled_e_deriv_e, een_rescaled_n, dtmp_c) & + result(info) + use qmckl + implicit none + integer(qmckl_context), intent(in) :: context + integer*8 , intent(in) :: cord_num + integer*8 , intent(in) :: elec_num + integer*8 , intent(in) :: nucl_num + integer*8 , intent(in) :: walk_num + double precision , intent(in) :: een_rescaled_e_deriv_e(elec_num, 4, elec_num, 0:cord_num, walk_num) + double precision , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num) + double precision , intent(out) :: dtmp_c(elec_num, 4, nucl_num,0:cord_num, 0:cord_num-1, walk_num) + double precision :: x + integer*8 :: i, j, a, l, kk, p, lmax, nw, ii + character :: TransA, TransB + double precision :: alpha, beta + integer*8 :: M, N, K, LDA, LDB, LDC + + TransA = 'N' + TransB = 'N' + alpha = 1.0d0 + beta = 0.0d0 + + info = QMCKL_SUCCESS + + if (context == QMCKL_NULL_CONTEXT) then + info = QMCKL_INVALID_CONTEXT + return + endif + + if (cord_num <= 0) then + info = QMCKL_INVALID_ARG_2 + return + endif + + if (elec_num <= 0) then + info = QMCKL_INVALID_ARG_3 + return + endif + + if (nucl_num <= 0) then + info = QMCKL_INVALID_ARG_4 + return + endif + + M = 4*elec_num + N = nucl_num*(cord_num + 1) + K = elec_num + LDA = 4*size(een_rescaled_e_deriv_e,1) + LDB = size(een_rescaled_n,1) + LDC = 4*size(dtmp_c,1) + + do nw=1, walk_num + do i=0, cord_num-1 + info = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & + een_rescaled_e_deriv_e(1,1,1,i,nw),LDA*1_8, & + een_rescaled_n(1,1,0,nw),LDB*1_8, & + beta, & + dtmp_c(1,1,1,0,i,nw),LDC) + end do + end do + +end function qmckl_compute_dtmp_c_cublas_offload_f + #+end_src + + #+CALL: generate_c_header(table=qmckl_factor_dtmp_c_cublas_offload_args,rettyp=get_value("CRetType"),fname=get_value("Name")) + + #+RESULTS: + #+begin_src c :tangle (eval h_func) :comments org + qmckl_exit_code qmckl_compute_dtmp_c_cublas_offload ( + const qmckl_context context, + const int64_t cord_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t walk_num, + const double* een_rescaled_e_deriv_e, + const double* een_rescaled_n, + double* const dtmp_c ); + #+end_src + + + #+CALL: generate_c_interface(table=qmckl_factor_dtmp_c_cublas_offload_args,rettyp=get_value("CRetType"),fname=get_value("Name")) + + #+RESULTS: + #+begin_src f90 :tangle (eval f) :comments org :exports none + integer(c_int32_t) function qmckl_compute_dtmp_c_cublas_offload & + (context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e_deriv_e, een_rescaled_n, dtmp_c) & + bind(C) result(info) + + use, intrinsic :: iso_c_binding + implicit none + + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) , value :: cord_num + integer (c_int64_t) , intent(in) , value :: elec_num + integer (c_int64_t) , intent(in) , value :: nucl_num + integer (c_int64_t) , intent(in) , value :: walk_num + real (c_double ) , intent(in) :: een_rescaled_e_deriv_e(elec_num,4,elec_num,0:cord_num,walk_num) + real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num) + real (c_double ) , intent(out) :: dtmp_c(elec_num,nucl_num,0:cord_num,0:cord_num-1,walk_num) + + integer(c_int32_t), external :: qmckl_compute_dtmp_c_cublas_offload_f + info = qmckl_compute_dtmp_c_cublas_offload_f & + (context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e_deriv_e, een_rescaled_n, dtmp_c) + + end function qmckl_compute_dtmp_c_cublas_offload + #+end_src *** Test From 1173bb2586ad8938eede917595d216b793a508a3 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aur=C3=A9lien=20Delval?= Date: Fri, 1 Apr 2022 17:56:27 +0200 Subject: [PATCH 024/111] Update configure.ac with cuBLAS support (forgotten in last commit) --- configure.ac | 20 ++++++++++++++++++-- 1 file changed, 18 insertions(+), 2 deletions(-) diff --git a/configure.ac b/configure.ac index 8bd6747..d2ac039 100644 --- a/configure.ac +++ b/configure.ac @@ -234,7 +234,7 @@ if test "$FC" = "verificarlo-f"; then FCFLAGS="-Mpreprocess $FCFLAGS" fi -# Enable GPU offloading +## Enable GPU offloading # OpenACC offloading AC_ARG_ENABLE(openacc-offload, [AS_HELP_STRING([--openacc-offload],[Use OpenACC-offloaded functions])], HAVE_OPENACC_OFFLOAD=$enableval, HAVE_OPENACC_OFFLOAD=no) @@ -244,6 +244,21 @@ AS_IF([test "$HAVE_OPENACC_OFFLOAD" = "yes"], [ FCFLAGS="$OFFLOAD_FLAGS $OFFLOAD_FCFLAGS -DHAVE_OPENACC_OFFLOAD $FCFLAGS" ]) +# cuBLAS offloading +AC_ARG_ENABLE(cublas-offload, [AS_HELP_STRING([--cublas-offload],[Use cuBLAS-offloaded functions])], HAVE_CUBLAS_OFFLOAD=$enableval, HAVE_CUBLAS_OFFLOAD=no) +AS_IF([test "$HAVE_CUBLAS_OFFLOAD" = "yes"], [ + AC_DEFINE([HAVE_CUBLAS_OFFLOAD], [1], [If defined, activate cuBLAS-offloaded routines]) + FCFLAGS="-DHAVE_CUBLAS_OFFLOAD" +]) + +# General offload +AS_IF([test "$HAVE_OPENACC_OFFLOAD" = "yes" || test "$HAVE_CUBLAS_OFFLOAD" = "yes"], [ + CFLAGS="$OFFLOAD_FLAGS $OFFLOAD_CFLAGS $CFLAGS" + FCFLAGS="$OFFLOAD_FLAGS $OFFLOAD_FCFLAGS $FCFLAGS" +]) + +## + AC_ARG_ENABLE(debug, [AS_HELP_STRING([--enable-debug],[compile for debugging])], ok=$enableval, ok=no) if test "$ok" = "yes"; then if test "$GCC" = "yes"; then @@ -374,7 +389,8 @@ LDFLAGS:........: ${LDFLAGS} LIBS............: ${LIBS} USE CHAMELEON...: ${with_chameleon} HPC version.....: ${HAVE_HPC} -OpenACC offload : ${HAVE_OPENACC_OFFLOAD} +OpenACC offload.: ${HAVE_OPENACC_OFFLOAD} +cuBLAS offload..: ${HAVE_CUBLAS_OFFLOAD} Package features: ${ARGS} From 84013a5f760cd044e43d3144671a0a266cb65e04 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aur=C3=A9lien=20Delval?= Date: Mon, 4 Apr 2022 12:12:11 +0200 Subject: [PATCH 025/111] Cleanup before merging into QMCkl's GPU branch --- org/qmckl_blas.org | 92 +++++++++++++++++++++++++++++++++++++++++++ org/qmckl_jastrow.org | 2 +- 2 files changed, 93 insertions(+), 1 deletion(-) diff --git a/org/qmckl_blas.org b/org/qmckl_blas.org index 9cd7e18..0a83b34 100644 --- a/org/qmckl_blas.org +++ b/org/qmckl_blas.org @@ -2288,6 +2288,98 @@ qmckl_transpose (qmckl_context context, #+end_src +* cuBLAS interface (optional) +We propose a cuBLAS version of some QMCkl kernels. However, because cuBLAS is written in C, we need to define a Fortran interface for it. We start by defining functions to manage the cuBLAS handle structure from Fortran, before writing interfaces for the specific cuBLAS functions we are interested in. + +TODO These are the C functions that are supposed to be called from Fortran. We still need to write the interfaces themselves. + +#+begin_src c :tangle (eval h_private_func) :comments org +#ifdef HAVE_CUBLAS_OFFLOAD +#include +#endif +#+end_src + +#+begin_src c :tangle (eval h_private_func) :comments org +#ifdef HAVE_CUBLAS_OFFLOAD +cublasHandle_t* get_cublas_handle_interfaced(); +#endif +#+end_src + +#+begin_src c :comments org :tangle (eval c) :exports none +#ifdef HAVE_CUBLAS_OFFLOAD +cublasHandle_t* get_cublas_handle_interfaced() { + cublasHandle_t* handle = malloc(sizeof(cublasHandle_t)); + + cublasStatus_t status = cublasCreate(handle); + if (status != CUBLAS_STATUS_SUCCESS){ + fprintf(stderr, "Error while initializing cuBLAS\n"); + exit(1); + } + + return handle; +} +#endif +#+end_src + +#+begin_src c :tangle (eval h_private_func) :comments org +#ifdef HAVE_CUBLAS_OFFLOAD +void destroy_cublas_handle_interfaced(cublasHandle_t* handle); +#endif +#+end_src + +#+begin_src c :comments org :tangle (eval c) :exports none +#ifdef HAVE_CUBLAS_OFFLOAD +void destroy_cublas_handle_interfaced(cublasHandle_t* handle) { + if(handle != NULL) { + free(handle); + } +} +#endif +#+end_src + +** DGEMM + +#+begin_src c :tangle (eval h_private_func) :comments org +#ifdef HAVE_CUBLAS_OFFLOAD +cublasStatus_t cublasDgemm_f( + cublasHandle_t* handle, + cublasOperation_t* transa, cublasOperation_t* transb, + int* m, int* n, int* k, + const double* alpha, + const double*A, int* lda, + const double* B, int* ldb, + const double* beta, + double*C, int* ldc +); +#endif +#+end_src + +#+begin_src c :comments org :tangle (eval c) :exports none + +#ifdef HAVE_CUBLAS_OFFLOAD +cublasStatus_t cublasDgemm_f( + cublasHandle_t* handle, + cublasOperation_t* transa, cublasOperation_t* transb, + int* m, int* n, int* k, + const double* alpha, + const double*A, int* lda, + const double* B, int* ldb, + const double* beta, + double*C, int* ldc +) { + return cublasDgemm_f( + handle, + transa, transb, + m, n, k, + alpha, A, lda, B,ldb, + beta, C, ldc + ); +} +#endif +#+end_src + + + * End of files :noexport: diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 8e2a00c..e1a7a18 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -5592,7 +5592,7 @@ integer function qmckl_compute_tmp_c_cublas_offload_f(context, cord_num, elec_nu LDB = size(een_rescaled_n,1) LDC = size(tmp_c,1) - ! Alloc and copy memory on device + ! TODO Replace with calls to cuBLAS do nw=1, walk_num do i=0, cord_num-1 From 31a05c47e2de79162743a2feb4b04f0f3681d630 Mon Sep 17 00:00:00 2001 From: hoffer Date: Mon, 4 Apr 2022 12:41:00 +0200 Subject: [PATCH 026/111] Add flags for nvc and nvfortran to support offload --- configure.ac | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/configure.ac b/configure.ac index fdae5dc..c746a41 100644 --- a/configure.ac +++ b/configure.ac @@ -201,11 +201,11 @@ AS_IF([test "$BLAS_LIBS" == "$LAPACK_LIBS"], [BLAS_LIBS=""]) case $FC in *ifort*) - FCFLAGS="$FCFLAGS -nofor-main" + FCFLAGS="$FCFLAGS -nofor-main -mp -target=gpu" ;; *nvfortran*) - FCFLAGS="$FCFLAGS -fPIC -Mnomain" + FCFLAGS="$FCFLAGS -fPIC -Mnomain -mp -target=gpu" ;; esac From 1f9ea610d44265813dd89bd31fe2a35564da9d42 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 4 Apr 2022 16:56:33 +0200 Subject: [PATCH 027/111] Moved C version of Jastrow into HPC --- org/qmckl_jastrow.org | 349 +++++++++++++++++++++++++++++++----------- 1 file changed, 256 insertions(+), 93 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 9b0370c..d4eaaa8 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -1727,7 +1727,7 @@ integer function qmckl_compute_factor_ee_f(context, walk_num, elec_num, up_num, double precision , intent(out) :: factor_ee(walk_num) integer*8 :: i, j, p, ipar, nw - double precision :: pow_ser, x, spin_fact, power_ser + double precision :: x, power_ser, spin_fact info = QMCKL_SUCCESS @@ -1766,7 +1766,7 @@ integer function qmckl_compute_factor_ee_f(context, walk_num, elec_num, up_num, power_ser = power_ser + bord_vector(p + 1) * x end do - if(j .LE. up_num .OR. i .GT. up_num) then + if(j <= up_num .OR. i > up_num) then spin_fact = 0.5d0 ipar = 2 endif @@ -1785,7 +1785,7 @@ end function qmckl_compute_factor_ee_f #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes - qmckl_exit_code qmckl_compute_factor_ee ( +qmckl_exit_code qmckl_compute_factor_ee ( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, @@ -1797,7 +1797,7 @@ end function qmckl_compute_factor_ee_f double* const factor_ee ) { int ipar; // can we use a smaller integer? - double pow_ser, x, x1, spin_fact, power_ser; + double x, x1, spin_fact, power_ser; if (context == QMCKL_NULL_CONTEXT) { return QMCKL_INVALID_CONTEXT; @@ -2493,8 +2493,8 @@ integer function qmckl_compute_factor_en_f(context, walk_num, elec_num, nucl_num double precision , intent(in) :: en_distance_rescaled(elec_num, nucl_num, walk_num) double precision , intent(out) :: factor_en(walk_num) - integer*8 :: i, a, p, ipar, nw - double precision :: x, spin_fact, power_ser + integer*8 :: i, a, p, nw + double precision :: x, power_ser info = QMCKL_SUCCESS @@ -2563,10 +2563,7 @@ qmckl_exit_code qmckl_compute_factor_en ( const double* en_distance_rescaled, double* const factor_en ) { - - int ipar; - double x, x1, spin_fact, power_ser; - + double x, x1, power_ser; if (context == QMCKL_NULL_CONTEXT) { return QMCKL_INVALID_CONTEXT; @@ -2584,10 +2581,30 @@ qmckl_exit_code qmckl_compute_factor_en ( return QMCKL_INVALID_ARG_4; } + if (type_nucl_num <= 0) { + return QMCKL_INVALID_ARG_5; + } + + if (type_nucl_vector == NULL) { + return QMCKL_INVALID_ARG_6; + } + if (aord_num <= 0) { return QMCKL_INVALID_ARG_7; } + if (aord_vector == NULL) { + return QMCKL_INVALID_ARG_8; + } + + if (en_distance_rescaled == NULL) { + return QMCKL_INVALID_ARG_9; + } + + if (factor_en == NULL) { + return QMCKL_INVALID_ARG_10; + } + for (int nw = 0; nw < walk_num; ++nw ) { // init array @@ -2826,7 +2843,7 @@ integer function qmckl_compute_factor_en_deriv_e_f(context, walk_num, elec_num, double precision , intent(out) :: factor_en_deriv_e(elec_num,4,walk_num) integer*8 :: i, a, p, ipar, nw, ii - double precision :: x, spin_fact, den, invden, invden2, invden3, xinv + double precision :: x, den, invden, invden2, invden3, xinv double precision :: y, lap1, lap2, lap3, third double precision, dimension(3) :: power_ser_g double precision, dimension(4) :: dx @@ -5264,7 +5281,7 @@ qmckl_exit_code qmckl_compute_lkpm_combined_index ( | ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | out | vector of non-zero coefficients | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_tmp_c_f(context, cord_num, elec_num, nucl_num, & +integer function qmckl_compute_tmp_c_doc_f(context, cord_num, elec_num, nucl_num, & walk_num, een_rescaled_e, een_rescaled_n, tmp_c) & result(info) use qmckl @@ -5319,7 +5336,7 @@ integer function qmckl_compute_tmp_c_f(context, cord_num, elec_num, nucl_num, & do nw=1, walk_num do i=0, cord_num-1 - info = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & + info = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha, & een_rescaled_e(1,1,i,nw),LDA*1_8, & een_rescaled_n(1,1,0,nw),LDB*1_8, & beta, & @@ -5327,11 +5344,39 @@ integer function qmckl_compute_tmp_c_f(context, cord_num, elec_num, nucl_num, & end do end do -end function qmckl_compute_tmp_c_f +end function qmckl_compute_tmp_c_doc_f #+end_src +#+CALL: generate_c_interface(table=qmckl_factor_tmp_c_args,rettyp=get_value("FRetType"),fname="qmckl_compute_tmp_c_doc") + +#+RESULTS: +#+begin_src f90 :tangle (eval f) :comments org :exports none +integer(c_int32_t) function qmckl_compute_tmp_c_doc & + (context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e, een_rescaled_n, tmp_c) & + bind(C) result(info) + + use, intrinsic :: iso_c_binding + implicit none + + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) , value :: cord_num + integer (c_int64_t) , intent(in) , value :: elec_num + integer (c_int64_t) , intent(in) , value :: nucl_num + integer (c_int64_t) , intent(in) , value :: walk_num + real (c_double ) , intent(in) :: een_rescaled_e(elec_num,elec_num,0:cord_num,walk_num) + real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num) + real (c_double ) , intent(out) :: tmp_c(elec_num,nucl_num,0:cord_num,0:cord_num-1,walk_num) + + integer(c_int32_t), external :: qmckl_compute_tmp_c_doc_f + info = qmckl_compute_tmp_c_doc_f & + (context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e, een_rescaled_n, tmp_c) + +end function qmckl_compute_tmp_c_doc +#+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes -qmckl_exit_code qmckl_compute_tmp_c ( +qmckl_exit_code qmckl_compute_tmp_c_hpc ( const qmckl_context context, const int64_t cord_num, const int64_t elec_num, @@ -5341,17 +5386,6 @@ qmckl_exit_code qmckl_compute_tmp_c ( const double* een_rescaled_n, double* const tmp_c ) { - qmckl_exit_code info; - int i, j, a, l, kk, p, lmax, nw; - char TransA, TransB; - double alpha, beta; - int M, N, K, LDA, LDB, LDC; - - TransA = 'N'; - TransB = 'N'; - alpha = 1.0; - beta = 0.0; - if (context == QMCKL_NULL_CONTEXT) { return QMCKL_INVALID_CONTEXT; } @@ -5368,26 +5402,37 @@ qmckl_exit_code qmckl_compute_tmp_c ( return QMCKL_INVALID_ARG_4; } - M = elec_num; - N = nucl_num*(cord_num + 1); - K = elec_num; - - LDA = sizeof(een_rescaled_e)/sizeof(double); - LDB = sizeof(een_rescaled_n)/sizeof(double); - LDC = sizeof(tmp_c)/sizeof(double); + if (walk_num <= 0) { + return QMCKL_INVALID_ARG_5; + } - for (int nw=0; nw < walk_num; ++nw) { - for (int i=0; i Date: Mon, 4 Apr 2022 17:30:38 +0200 Subject: [PATCH 028/111] Fixed documentation --- org/qmckl_electron.org | 28 ++++++++++++++-------------- org/qmckl_jastrow.org | 38 +++++++++++++++++++------------------- org/qmckl_point.org | 2 +- 3 files changed, 34 insertions(+), 34 deletions(-) diff --git a/org/qmckl_electron.org b/org/qmckl_electron.org index 33ac366..360d1bf 100644 --- a/org/qmckl_electron.org +++ b/org/qmckl_electron.org @@ -97,8 +97,8 @@ int main() { | ~ee_distance_rescaled_deriv_e_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives | | ~ee_pot~ | ~double[walk_num]~ | Electron-electron rescaled distances derivatives | | ~ee_pot_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives | - | ~en_pot~ | double[walk_num] | Electron-nucleus potential energy | - | ~en_pot_date~ | int64_t | Date when the electron-nucleus potential energy was computed | + | ~en_pot~ | ~double[walk_num]~ | Electron-nucleus potential energy | + | ~en_pot_date~ | ~int64_t~ | Date when the electron-nucleus potential energy was computed | | ~en_distance_rescaled~ | ~double[walk_num][nucl_num][num]~ | Electron-nucleus distances | | ~en_distance_rescaled_date~ | ~uint64_t~ | Last modification date of the electron-electron distances | | ~en_distance_rescaled_deriv_e~ | ~double[walk_num][4][nucl_num][num]~ | Electron-electron rescaled distances derivatives | @@ -1218,7 +1218,7 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled(qmckl_context context) | ~elec_num~ | ~int64_t~ | in | Number of electrons | | ~rescale_factor_kappa_ee~ | ~double~ | in | Factor to rescale ee distances | | ~walk_num~ | ~int64_t~ | in | Number of walkers | - | ~coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates | + | ~coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates | | ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | out | Electron-electron rescaled distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes @@ -1231,7 +1231,7 @@ integer function qmckl_compute_ee_distance_rescaled_f(context, elec_num, rescale integer*8 , intent(in) :: elec_num double precision , intent(in) :: rescale_factor_kappa_ee integer*8 , intent(in) :: walk_num - double precision , intent(in) :: coord(elec_num,3,walk_num) + double precision , intent(in) :: coord(elec_num,walk_num,3) double precision , intent(out) :: ee_distance_rescaled(elec_num,elec_num,walk_num) integer*8 :: k @@ -1357,7 +1357,7 @@ assert(fabs(ee_distance_rescaled[elec_num*elec_num+1]-0.9985724058042633) < 1.e- #+end_src -** Electron-electron rescaled distance gradients and laplacian with respect to electron coords +** Electron-electron rescaled distance gradients and Laplacian with respect to electron coords The rescaled distances which is given as $R = (1 - \exp{-\kappa r})/\kappa$ needs to be perturbed with respect to the electorn coordinates. @@ -1464,7 +1464,7 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled_deriv_e(qmckl_context context | ~elec_num~ | ~int64_t~ | in | Number of electrons | | ~rescale_factor_kappa_ee~ | ~double~ | in | Factor to rescale ee distances | | ~walk_num~ | ~int64_t~ | in | Number of walkers | - | ~coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates | + | ~coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates | | ~ee_distance_deriv_e~ | ~double[walk_num][4][elec_num][elec_num]~ | out | Electron-electron rescaled distance derivatives | #+begin_src f90 :comments org :tangle (eval f) :noweb yes @@ -1477,7 +1477,7 @@ integer function qmckl_compute_ee_distance_rescaled_deriv_e_f(context, elec_num, integer*8 , intent(in) :: elec_num double precision , intent(in) :: rescale_factor_kappa_ee integer*8 , intent(in) :: walk_num - double precision , intent(in) :: coord(elec_num,3,walk_num) + double precision , intent(in) :: coord(elec_num,walk_num,3) double precision , intent(out) :: ee_distance_rescaled_deriv_e(4,elec_num,elec_num,walk_num) integer*8 :: k @@ -1501,8 +1501,8 @@ integer function qmckl_compute_ee_distance_rescaled_deriv_e_f(context, elec_num, do k=1,walk_num info = qmckl_distance_rescaled_deriv_e(context, 'T', 'T', elec_num, elec_num, & - coord(1,1,k), elec_num, & - coord(1,1,k), elec_num, & + coord(1,k,1), elec_num*walk_num, & + coord(1,k,1), elec_num*walk_num, & ee_distance_rescaled_deriv_e(1,1,1,k), elec_num, rescale_factor_kappa_ee) if (info /= QMCKL_SUCCESS) then exit @@ -1905,7 +1905,7 @@ qmckl_exit_code qmckl_provide_en_distance(qmckl_context context) | ~elec_num~ | ~int64_t~ | in | Number of electrons | | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | | ~walk_num~ | ~int64_t~ | in | Number of walkers | - | ~elec_coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates | + | ~elec_coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates | | ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates | | ~en_distance~ | ~double[walk_num][nucl_num][elec_num]~ | out | Electron-nucleus distances | @@ -2183,7 +2183,7 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled(qmckl_context context) | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | | ~rescale_factor_kappa_en~ | ~double~ | in | The factor for rescaled distances | | ~walk_num~ | ~int64_t~ | in | Number of walkers | - | ~elec_coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates | + | ~elec_coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates | | ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates | | ~en_distance_rescaled~ | ~double[walk_num][nucl_num][elec_num]~ | out | Electron-nucleus distances | @@ -2471,9 +2471,9 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled_deriv_e(qmckl_context context | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | | ~rescale_factor_kappa_en~ | ~double~ | in | The factor for rescaled distances | | ~walk_num~ | ~int64_t~ | in | Number of walkers | - | ~elec_coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates | + | ~elec_coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates | | ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates | - | ~en_distance_rescaled_deriv_e~ | ~double[walk_num][4][nucl_num][elec_num]~ | out | Electron-nucleus distance derivatives | + | ~en_distance_rescaled_deriv_e~ | ~double[walk_num][nucl_num][elec_num][4]~ | out | Electron-nucleus distance derivatives | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_en_distance_rescaled_deriv_e_f(context, elec_num, nucl_num, & @@ -2843,7 +2843,7 @@ assert (rc == QMCKL_SUCCESS); *** Compute :noexport: - # begin_src f90 :comments org :tangle (eval f) :noweb yes + # begin_src f90 :comments org :tangle (eval f) :noweb yes subroutine draw_init_points implicit none BEGIN_DOC diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index d4eaaa8..ff94f28 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -154,25 +154,25 @@ int main() { computed data: - | Variable | Type | In/Out | Description | - |----------------------------+---------------------------------------------------------------------+-------------------------------------------------+---------------------------------| - | ~dim_cord_vect~ | ~int64_t~ | Number of unique C coefficients | | - | ~dim_cord_vect_date~ | ~uint64_t~ | Number of unique C coefficients | | - | ~asymp_jasb~ | ~double[2]~ | Asymptotic component | | - | ~asymp_jasb_date~ | ~uint64_t~ | Asymptotic component | | - | ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | vector of non-zero coefficients | | - | ~cord_vect_full_date~ | ~uint64_t~ | Keep track of changes here | | - | ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | Transform l,k,p, and m into consecutive indices | | - | ~lkpm_combined_index_date~ | ~uint64_t~ | Transform l,k,p, and m into consecutive indices | | - | ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | out | vector of non-zero coefficients | - | ~dtmp_c~ | ~double[walk_num][elec_num][4][nucl_num][0:cord_num][0:cord_num-1]~ | vector of non-zero coefficients | | + | Variable | Type | In/Out | + |----------------------------+-----------------------------------------------------------------+-------------------------------------------------| + | ~dim_cord_vect~ | ~int64_t~ | Number of unique C coefficients | + | ~dim_cord_vect_date~ | ~uint64_t~ | Number of unique C coefficients | + | ~asymp_jasb~ | ~double[2]~ | Asymptotic component | + | ~asymp_jasb_date~ | ~uint64_t~ | Asymptotic component | + | ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | vector of non-zero coefficients | + | ~cord_vect_full_date~ | ~uint64_t~ | Keep track of changes here | + | ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | Transform l,k,p, and m into consecutive indices | + | ~lkpm_combined_index_date~ | ~uint64_t~ | Transform l,k,p, and m into consecutive indices | + | ~tmp_c~ | ~double[walk_num][cord_num][cord_num+1][nucl_num][elec_num]~ | vector of non-zero coefficients | + | ~dtmp_c~ | ~double[walk_num][elec_num][4][nucl_num][cord_num+1][cord_num]~ | vector of non-zero coefficients | - | ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord | | - | ~een_rescaled_n_date~ | ~uint64_t~ | Keep track of the date of creation | | - | ~een_rescaled_e_deriv_e~ | ~double[walk_num][elec_num][4][elec_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons | | - | ~een_rescaled_e_deriv_e_date~ | ~uint64_t~ | Keep track of the date of creation | | - | ~een_rescaled_n_deriv_e~ | ~double[walk_num][elec_num][4][nucl_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons | | - | ~een_rescaled_n_deriv_e_date~ | ~uint64_t~ | Keep track of the date of creation | | + | ~een_rescaled_n~ | ~double[walk_num][cord_num+1][nucl_num][elec_num]~ | The electron-electron rescaled distances raised to the powers defined by cord | + | ~een_rescaled_n_date~ | ~uint64_t~ | Keep track of the date of creation | + | ~een_rescaled_e_deriv_e~ | ~double[walk_num][cord_num+1][elec_num][4][elec_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons | + | ~een_rescaled_e_deriv_e_date~ | ~uint64_t~ | Keep track of the date of creation | + | ~een_rescaled_n_deriv_e~ | ~double[walk_num][cord_num+1][nucl_num][4][elec_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons | + | ~een_rescaled_n_deriv_e_date~ | ~uint64_t~ | Keep track of the date of creation | #+NAME: jastrow_data #+BEGIN_SRC python :results none :exports none @@ -5731,7 +5731,7 @@ qmckl_exit_code qmckl_compute_dtmp_c (const qmckl_context context, #+end_src #+begin_src c :tangle (eval h_private_func) :comments org - qmckl_exit_code qmckl_compute_dtmp_c_hpc ( +qmckl_exit_code qmckl_compute_dtmp_c_hpc ( const qmckl_context context, const int64_t cord_num, const int64_t elec_num, diff --git a/org/qmckl_point.org b/org/qmckl_point.org index 07b0863..e9ce0b7 100644 --- a/org/qmckl_point.org +++ b/org/qmckl_point.org @@ -81,7 +81,7 @@ int main() { |----------+----------------+-------------------------------------------| | ~num~ | ~int64_t~ | Total number of points | | ~date~ | ~uint64_t~ | Last modification date of the coordinates | - | ~coord~ | ~qmckl_matrix~ | ~num~ \times 3 matrix3 | + | ~coord~ | ~qmckl_matrix~ | ~num~ \times 3 matrix | We consider that the matrix is stored 'transposed' and 'normal' corresponds to the 3 \times ~num~ matrix. From bcdbc49d5fdbabbb493a7cb140586e3a1372a07f Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 4 Apr 2022 23:53:58 +0200 Subject: [PATCH 029/111] Cleaning --- org/qmckl_jastrow.org | 91 +++++++++++++++++++++++++------------------ 1 file changed, 53 insertions(+), 38 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index ff94f28..659f23a 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -2058,9 +2058,10 @@ qmckl_exit_code qmckl_provide_factor_ee_deriv_e(qmckl_context context) | ~factor_ee_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Electron-electron distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_factor_ee_deriv_e_f(context, walk_num, elec_num, up_num, bord_num, & - bord_vector, ee_distance_rescaled, ee_distance_rescaled_deriv_e, & - asymp_jasb, factor_ee_deriv_e) & +integer function qmckl_compute_factor_ee_deriv_e_f( & + context, walk_num, elec_num, up_num, bord_num, & + bord_vector, ee_distance_rescaled, ee_distance_rescaled_deriv_e, & + asymp_jasb, factor_ee_deriv_e) & result(info) use qmckl implicit none @@ -2068,7 +2069,7 @@ integer function qmckl_compute_factor_ee_deriv_e_f(context, walk_num, elec_num, integer*8 , intent(in) :: walk_num, elec_num, bord_num, up_num double precision , intent(in) :: bord_vector(bord_num + 1) double precision , intent(in) :: ee_distance_rescaled(elec_num, elec_num,walk_num) - double precision , intent(in) :: ee_distance_rescaled_deriv_e(4,elec_num, elec_num,walk_num) + double precision , intent(in) :: ee_distance_rescaled_deriv_e(4,elec_num, elec_num,walk_num) !TODO double precision , intent(in) :: asymp_jasb(2) double precision , intent(out) :: factor_ee_deriv_e(elec_num,4,walk_num) @@ -2183,7 +2184,7 @@ end function qmckl_compute_factor_ee_deriv_e_f #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none - integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e & +integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e & (context, & walk_num, & elec_num, & @@ -2480,9 +2481,10 @@ qmckl_exit_code qmckl_provide_factor_en(qmckl_context context) | ~factor_en~ | ~double[walk_num]~ | out | Electron-nucleus jastrow | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_factor_en_f(context, walk_num, elec_num, nucl_num, type_nucl_num, & - type_nucl_vector, aord_num, aord_vector, & - en_distance_rescaled, factor_en) & +integer function qmckl_compute_factor_en_f( & + context, walk_num, elec_num, nucl_num, type_nucl_num, & + type_nucl_vector, aord_num, aord_vector, & + en_distance_rescaled, factor_en) & result(info) use qmckl implicit none @@ -2828,9 +2830,10 @@ qmckl_exit_code qmckl_provide_factor_en_deriv_e(qmckl_context context) | ~factor_en_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Electron-nucleus jastrow | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_factor_en_deriv_e_f(context, walk_num, elec_num, nucl_num, type_nucl_num, & - type_nucl_vector, aord_num, aord_vector, & - en_distance_rescaled, en_distance_rescaled_deriv_e, factor_en_deriv_e) & +integer function qmckl_compute_factor_en_deriv_e_f( & + context, walk_num, elec_num, nucl_num, type_nucl_num, & + type_nucl_vector, aord_num, aord_vector, & + en_distance_rescaled, en_distance_rescaled_deriv_e, factor_en_deriv_e) & result(info) use qmckl implicit none @@ -2910,7 +2913,7 @@ integer function qmckl_compute_factor_en_deriv_e_f(context, walk_num, elec_num, lap3 = lap3 - 2.0d0 * aord_vector(2, type_nucl_vector(a)) * dx(ii) * dx(ii) factor_en_deriv_e(i, ii, nw) = factor_en_deriv_e(i, ii, nw) + aord_vector(1, type_nucl_vector(a)) & - * dx(ii) * invden2 & + ,* dx(ii) * invden2 & + power_ser_g(ii) end do @@ -3238,7 +3241,8 @@ qmckl_exit_code qmckl_provide_een_rescaled_e(qmckl_context context) | ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | out | Electron-electron rescaled distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_een_rescaled_e_f(context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, & +integer function qmckl_compute_een_rescaled_e_f( & + context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, & ee_distance, een_rescaled_e) & result(info) use qmckl @@ -3343,7 +3347,8 @@ end function qmckl_compute_een_rescaled_e_f #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_een_rescaled_e & - (context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, ee_distance, een_rescaled_e) & + (context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, & + ee_distance, een_rescaled_e) & bind(C) result(info) use, intrinsic :: iso_c_binding @@ -3574,7 +3579,8 @@ qmckl_exit_code qmckl_provide_een_rescaled_e_deriv_e(qmckl_context context) | ~een_rescaled_e_deriv_e~ | ~double[walk_num][0:cord_num][elec_num][4][elec_num]~ | out | Electron-electron rescaled distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_factor_een_rescaled_e_deriv_e_f(context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, & +integer function qmckl_compute_factor_een_rescaled_e_deriv_e_f( & + context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, & coord_new, ee_distance, een_rescaled_e, een_rescaled_e_deriv_e) & result(info) use qmckl @@ -3951,7 +3957,8 @@ qmckl_exit_code qmckl_provide_een_rescaled_n(qmckl_context context) | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | out | Electron-nucleus rescaled distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_een_rescaled_n_f(context, walk_num, elec_num, nucl_num, cord_num, rescale_factor_kappa_en, & +integer function qmckl_compute_een_rescaled_n_f( & + context, walk_num, elec_num, nucl_num, cord_num, rescale_factor_kappa_en, & en_distance, een_rescaled_n) & result(info) use qmckl @@ -4295,9 +4302,10 @@ qmckl_exit_code qmckl_provide_een_rescaled_n_deriv_e(qmckl_context context) | ~een_rescaled_n_deriv_e~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | out | Electron-nucleus rescaled distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_factor_een_rescaled_n_deriv_e_f(context, walk_num, elec_num, nucl_num, & - cord_num, rescale_factor_kappa_en, & - coord_new, coord, en_distance, een_rescaled_n, een_rescaled_n_deriv_e) & +integer function qmckl_compute_factor_een_rescaled_n_deriv_e_f( & + context, walk_num, elec_num, nucl_num, & + cord_num, rescale_factor_kappa_en, & + coord_new, coord, en_distance, een_rescaled_n, een_rescaled_n_deriv_e) & result(info) use qmckl implicit none @@ -4938,7 +4946,8 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) | ~dim_cord_vect~ | ~int64_t~ | out | dimension of cord_vect_full table | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_dim_cord_vect_f(context, cord_num, dim_cord_vect) & +integer function qmckl_compute_dim_cord_vect_f( & + context, cord_num, dim_cord_vect) & result(info) use qmckl implicit none @@ -5046,7 +5055,8 @@ qmckl_exit_code qmckl_compute_dim_cord_vect ( | ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | out | Full list of coefficients | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_cord_vect_full_f(context, nucl_num, dim_cord_vect, type_nucl_num, & +integer function qmckl_compute_cord_vect_full_f( & + context, nucl_num, dim_cord_vect, type_nucl_num, & type_nucl_vector, cord_vector, cord_vect_full) & result(info) use qmckl @@ -5148,8 +5158,8 @@ end function qmckl_compute_cord_vect_full_f | ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | out | Full list of combined indices | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_lkpm_combined_index_f(context, cord_num, dim_cord_vect, & - lkpm_combined_index) & +integer function qmckl_compute_lkpm_combined_index_f( & + context, cord_num, dim_cord_vect, lkpm_combined_index) & result(info) use qmckl implicit none @@ -5281,7 +5291,8 @@ qmckl_exit_code qmckl_compute_lkpm_combined_index ( | ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | out | vector of non-zero coefficients | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_tmp_c_doc_f(context, cord_num, elec_num, nucl_num, & +integer function qmckl_compute_tmp_c_doc_f( & + context, cord_num, elec_num, nucl_num, & walk_num, een_rescaled_e, een_rescaled_n, tmp_c) & result(info) use qmckl @@ -5525,7 +5536,8 @@ qmckl_exit_code qmckl_compute_tmp_c (const qmckl_context context, | ~dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | out | vector of non-zero coefficients | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_dtmp_c_doc_f(context, cord_num, elec_num, nucl_num, & +integer function qmckl_compute_dtmp_c_doc_f( & + context, cord_num, elec_num, nucl_num, & walk_num, een_rescaled_e_deriv_e, een_rescaled_n, dtmp_c) & result(info) use qmckl @@ -5975,9 +5987,10 @@ qmckl_exit_code qmckl_provide_factor_een(qmckl_context context) | ~factor_een~ | ~double[walk_num]~ | out | Electron-nucleus jastrow | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_factor_een_naive_f(context, walk_num, elec_num, nucl_num, cord_num,& - dim_cord_vect, cord_vect_full, lkpm_combined_index, & - een_rescaled_e, een_rescaled_n, factor_een) & +integer function qmckl_compute_factor_een_naive_f( & + context, walk_num, elec_num, nucl_num, cord_num,& + dim_cord_vect, cord_vect_full, lkpm_combined_index, & + een_rescaled_e, een_rescaled_n, factor_een) & result(info) use qmckl implicit none @@ -6142,9 +6155,10 @@ end function qmckl_compute_factor_een_naive_f | ~factor_een~ | ~double[walk_num]~ | out | Electron-nucleus jastrow | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_factor_een_f(context, walk_num, elec_num, nucl_num, cord_num, & - dim_cord_vect, cord_vect_full, lkpm_combined_index, & - tmp_c, een_rescaled_n, factor_een) & +integer function qmckl_compute_factor_een_f( & + context, walk_num, elec_num, nucl_num, cord_num, & + dim_cord_vect, cord_vect_full, lkpm_combined_index, & + tmp_c, een_rescaled_n, factor_een) & result(info) use qmckl implicit none @@ -6490,10 +6504,10 @@ qmckl_exit_code qmckl_provide_factor_een_deriv_e(qmckl_context context) | ~factor_een_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Electron-nucleus jastrow | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_factor_een_deriv_e_naive_f(context, walk_num, elec_num, nucl_num, cord_num, & - dim_cord_vect, cord_vect_full, lkpm_combined_index, & - een_rescaled_e, een_rescaled_n, & - een_rescaled_e_deriv_e, een_rescaled_n_deriv_e, factor_een_deriv_e)& +integer function qmckl_compute_factor_een_deriv_e_naive_f( & + context, walk_num, elec_num, nucl_num, cord_num, dim_cord_vect, & + cord_vect_full, lkpm_combined_index, een_rescaled_e, een_rescaled_n, & + een_rescaled_e_deriv_e, een_rescaled_n_deriv_e, factor_een_deriv_e)& result(info) use qmckl implicit none @@ -6689,9 +6703,10 @@ end function qmckl_compute_factor_een_deriv_e_naive_f #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_factor_een_deriv_e_f(context, walk_num, elec_num, nucl_num, cord_num, dim_cord_vect, & - cord_vect_full, lkpm_combined_index, & - tmp_c, dtmp_c, een_rescaled_n, een_rescaled_n_deriv_e, factor_een_deriv_e) & +integer function qmckl_compute_factor_een_deriv_e_f( & + context, walk_num, elec_num, nucl_num, & + cord_num, dim_cord_vect, cord_vect_full, lkpm_combined_index, & + tmp_c, dtmp_c, een_rescaled_n, een_rescaled_n_deriv_e, factor_een_deriv_e)& result(info) use qmckl implicit none From 511eba58430cc1e448f64fc83ab63c15e6b1eb71 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 5 Apr 2022 09:56:13 +0200 Subject: [PATCH 030/111] Fixed dgemm bug --- org/qmckl_jastrow.org | 28 +++++++++++++++------------- 1 file changed, 15 insertions(+), 13 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 659f23a..5d600f6 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -5432,18 +5432,19 @@ qmckl_exit_code qmckl_compute_tmp_c_hpc ( const int64_t LDB = elec_num; const int64_t LDC = elec_num; + const int64_t af = elec_num*elec_num; + const int64_t bf = elec_num*nucl_num*(cord_num+1); + const int64_t cf = bf; + for (int64_t nw=0; nw < walk_num; ++nw) { for (int64_t i=0; i Date: Tue, 5 Apr 2022 10:07:25 +0200 Subject: [PATCH 031/111] Fix flag for nvc and nvfortran --- configure.ac | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/configure.ac b/configure.ac index c746a41..fe54fc2 100644 --- a/configure.ac +++ b/configure.ac @@ -201,7 +201,7 @@ AS_IF([test "$BLAS_LIBS" == "$LAPACK_LIBS"], [BLAS_LIBS=""]) case $FC in *ifort*) - FCFLAGS="$FCFLAGS -nofor-main -mp -target=gpu" + FCFLAGS="$FCFLAGS -nofor-main" ;; *nvfortran*) @@ -213,7 +213,7 @@ esac case $CC in *nvc*) - CFLAGS="$CFLAGS -fPIC" + CFLAGS="$CFLAGS -fPIC -mp -target=gpu" ;; esac From 98097e8fa738011f5bc6e156968a82c28e20417e Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aur=C3=A9lien=20Delval?= Date: Tue, 5 Apr 2022 11:02:08 +0200 Subject: [PATCH 032/111] Convert GPU implementations to C TODO : Fix naive implementation which seems to be incorrect (probably an issue with indexing) --- org/qmckl_jastrow.org | 1488 +++++++++++++++++++---------------------- 1 file changed, 683 insertions(+), 805 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index e1a7a18..8736c0b 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -151,6 +151,7 @@ int main() { | ~factor_en_deriv_e_date~ | ~uint64_t~ | out | Keep track of the date for the en derivative | | ~factor_een_deriv_e~ | ~double[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part | | ~factor_een_deriv_e_date~ | ~uint64_t~ | out | Keep track of the date for the een derivative | + | ~offload_type~ | ~qmckl_jastrow_offload_type~ | in | Enum type to change offload type at runtime | computed data: @@ -335,7 +336,7 @@ typedef enum qmckl_jastrow_offload_type{ } qmckl_jastrow_offload_type; #+end_src -#+begin_src c :comments org :tangle (eval h_private_type) + #+begin_src c :comments org :tangle (eval h_private_type) typedef struct qmckl_jastrow_struct{ int32_t uninitialized; int64_t aord_num; @@ -1829,6 +1830,72 @@ integer function qmckl_compute_factor_ee_f(context, walk_num, elec_num, up_num, end function qmckl_compute_factor_ee_f #+end_src +#+begin_src c :comments org :tangle (eval c) :noweb yes + qmckl_exit_code qmckl_compute_factor_ee ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t up_num, + const int64_t bord_num, + const double* bord_vector, + const double* ee_distance_rescaled, + const double* asymp_jasb, + double* const factor_ee ) { + + int ipar; // can we use a smaller integer? + double pow_ser, x, x1, spin_fact, power_ser; + + if (context == QMCKL_NULL_CONTEXT) { + return QMCKL_INVALID_CONTEXT; + } + + if (walk_num <= 0) { + return QMCKL_INVALID_ARG_2; + } + + if (elec_num <= 0) { + return QMCKL_INVALID_ARG_3; + } + + if (bord_num <= 0) { + return QMCKL_INVALID_ARG_4; + } + + for (int nw = 0; nw < walk_num; ++nw) { + factor_ee[nw] = 0.0; // put init array here. + for (int i = 0; i < elec_num; ++i ) { + for (int j = 0; j < i; ++j) { + //x = ee_distance_rescaled[j * (walk_num * elec_num) + i * (walk_num) + nw]; + x = ee_distance_rescaled[j + i * elec_num + nw*(elec_num * elec_num)]; + x1 = x; + power_ser = 0.0; + spin_fact = 1.0; + ipar = 0; // index of asymp_jasb + + for (int p = 1; p < bord_num; ++p) { + x = x * x1; + power_ser = power_ser + bord_vector[p + 1] * x; + } + + if(i < up_num || j >= up_num) { + spin_fact = 0.5; + ipar = 1; + } + + factor_ee[nw] = factor_ee[nw] + spin_fact * bord_vector[0] * \ + x1 / \ + (1.0 + bord_vector[1] * \ + x1) \ + -asymp_jasb[ipar] + power_ser; + + } + } + } + + return QMCKL_SUCCESS; +} +#+end_src + #+CALL: generate_c_header(table=qmckl_factor_ee_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+RESULTS: @@ -1846,49 +1913,7 @@ end function qmckl_compute_factor_ee_f #+end_src - #+CALL: generate_c_interface(table=qmckl_factor_ee_args,rettyp=get_value("CRetType"),fname=get_value("Name")) - #+RESULTS: - #+begin_src f90 :tangle (eval f) :comments org :exports none - integer(c_int32_t) function qmckl_compute_factor_ee & - (context, & - walk_num, & - elec_num, & - up_num, & - bord_num, & - bord_vector, & - ee_distance_rescaled, & - asymp_jasb, & - factor_ee) & - bind(C) result(info) - - use, intrinsic :: iso_c_binding - implicit none - - integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) , value :: walk_num - integer (c_int64_t) , intent(in) , value :: elec_num - integer (c_int64_t) , intent(in) , value :: up_num - integer (c_int64_t) , intent(in) , value :: bord_num - real (c_double ) , intent(in) :: bord_vector(bord_num + 1) - real (c_double ) , intent(in) :: ee_distance_rescaled(elec_num,elec_num,walk_num) - real (c_double ) , intent(in) :: asymp_jasb(2) - real (c_double ) , intent(out) :: factor_ee(walk_num) - - integer(c_int32_t), external :: qmckl_compute_factor_ee_f - info = qmckl_compute_factor_ee_f & - (context, & - walk_num, & - elec_num, & - up_num, & - bord_num, & - bord_vector, & - ee_distance_rescaled, & - asymp_jasb, & - factor_ee) - - end function qmckl_compute_factor_ee - #+end_src *** Test #+begin_src python :results output :exports none :noweb yes @@ -2569,6 +2594,74 @@ integer function qmckl_compute_factor_en_f(context, walk_num, elec_num, nucl_num end function qmckl_compute_factor_en_f #+end_src + + + #+begin_src c :comments org :tangle (eval c) :noweb yes +qmckl_exit_code qmckl_compute_factor_en ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t type_nucl_num, + const int64_t* type_nucl_vector, + const int64_t aord_num, + const double* aord_vector, + const double* en_distance_rescaled, + double* const factor_en ) { + + + int ipar; + double x, x1, spin_fact, power_ser; + + + if (context == QMCKL_NULL_CONTEXT) { + return QMCKL_INVALID_CONTEXT; + } + + if (walk_num <= 0) { + return QMCKL_INVALID_ARG_2; + } + + if (elec_num <= 0) { + return QMCKL_INVALID_ARG_3; + } + + if (nucl_num <= 0) { + return QMCKL_INVALID_ARG_4; + } + + if (aord_num <= 0) { + return QMCKL_INVALID_ARG_7; + } + + + for (int nw = 0; nw < walk_num; ++nw ) { + // init array + factor_en[nw] = 0.0; + for (int a = 0; a < nucl_num; ++a ) { + for (int i = 0; i < elec_num; ++i ) { + // x = ee_distance_rescaled[j * (walk_num * elec_num) + i * (walk_num) + nw]; + x = en_distance_rescaled[i + a * elec_num + nw * (elec_num * nucl_num)]; + x1 = x; + power_ser = 0.0; + + for (int p = 2; p < aord_num+1; ++p) { + x = x * x1; + power_ser = power_ser + aord_vector[(p+1)-1 + (type_nucl_vector[a]-1) * aord_num] * x; + } + + factor_en[nw] = factor_en[nw] + aord_vector[0 + (type_nucl_vector[a]-1)*aord_num] * x1 / \ + (1.0 + aord_vector[1 + (type_nucl_vector[a]-1) * aord_num] * x1) + \ + power_ser; + + } + } + } + + return QMCKL_SUCCESS; +} + #+end_src + #+CALL: generate_c_header(table=qmckl_factor_en_args,rettyp=get_value("CRetType"),fname=get_value("Name")) @@ -2588,53 +2681,6 @@ end function qmckl_compute_factor_en_f #+end_src - #+CALL: generate_c_interface(table=qmckl_factor_en_args,rettyp=get_value("CRetType"),fname=get_value("Name")) - - #+RESULTS: - #+begin_src f90 :tangle (eval f) :comments org :exports none - integer(c_int32_t) function qmckl_compute_factor_en & - (context, & - walk_num, & - elec_num, & - nucl_num, & - type_nucl_num, & - type_nucl_vector, & - aord_num, & - aord_vector, & - en_distance_rescaled, & - factor_en) & - bind(C) result(info) - - use, intrinsic :: iso_c_binding - implicit none - - integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) , value :: walk_num - integer (c_int64_t) , intent(in) , value :: elec_num - integer (c_int64_t) , intent(in) , value :: nucl_num - integer (c_int64_t) , intent(in) , value :: type_nucl_num - integer (c_int64_t) , intent(in) :: type_nucl_vector(nucl_num) - integer (c_int64_t) , intent(in) , value :: aord_num - real (c_double ) , intent(in) :: aord_vector(aord_num + 1, type_nucl_num) - real (c_double ) , intent(in) :: en_distance_rescaled(elec_num, nucl_num, walk_num) - real (c_double ) , intent(out) :: factor_en(walk_num) - - integer(c_int32_t), external :: qmckl_compute_factor_en_f - info = qmckl_compute_factor_en_f & - (context, & - walk_num, & - elec_num, & - nucl_num, & - type_nucl_num, & - type_nucl_vector, & - aord_num, & - aord_vector, & - en_distance_rescaled, & - factor_en) - - end function qmckl_compute_factor_en - #+end_src - *** Test #+begin_src python :results output :exports none :noweb yes import numpy as np @@ -4002,6 +4048,70 @@ integer function qmckl_compute_een_rescaled_n_f(context, walk_num, elec_num, nuc end function qmckl_compute_een_rescaled_n_f #+end_src + #+begin_src c :comments org :tangle (eval c) :noweb yes +qmckl_exit_code qmckl_compute_een_rescaled_n ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t cord_num, + const double rescale_factor_kappa_en, + const double* en_distance, + double* const een_rescaled_n ) { + + + if (context == QMCKL_NULL_CONTEXT) { + return QMCKL_INVALID_CONTEXT; + } + + if (walk_num <= 0) { + return QMCKL_INVALID_ARG_2; + } + + if (elec_num <= 0) { + return QMCKL_INVALID_ARG_3; + } + + if (nucl_num <= 0) { + return QMCKL_INVALID_ARG_4; + } + + if (cord_num <= 0) { + return QMCKL_INVALID_ARG_5; + } + + // Prepare table of exponentiated distances raised to appropriate power + for (int i = 0; i < (walk_num*(cord_num+1)*nucl_num*elec_num); ++i) { + een_rescaled_n[i] = 17.0; + } + + for (int nw = 0; nw < walk_num; ++nw) { + for (int a = 0; a < nucl_num; ++a) { + for (int i = 0; i < elec_num; ++i) { + // prepare the actual een table + //een_rescaled_n(:, :, 0, nw) = 1.0d0 + een_rescaled_n[i + a * elec_num + 0 + nw * elec_num*nucl_num*(cord_num+1)] = 1.0; + //een_rescaled_n(i, a, 1, nw) = dexp(-rescale_factor_kappa_en * en_distance(i, a, nw)) + een_rescaled_n[i + a*elec_num + elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)] = exp(-rescale_factor_kappa_en * \ + en_distance[i + a*elec_num + nw*elec_num*nucl_num]); + } + } + + for (int l = 2; l < (cord_num+1); ++l){ + for (int a = 0; a < nucl_num; ++a) { + for (int i = 0; i < elec_num; ++i) { + een_rescaled_n[i + a*elec_num + l*elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)] = een_rescaled_n[i + a*elec_num + (l-1)*elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)] *\ + een_rescaled_n[i + a*elec_num + elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)]; + } + } + } + + } + + return QMCKL_SUCCESS; +} + #+end_src + #+CALL: generate_c_header(table=qmckl_factor_een_rescaled_n_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+RESULTS: @@ -4017,47 +4127,6 @@ end function qmckl_compute_een_rescaled_n_f double* const een_rescaled_n ); #+end_src - #+CALL: generate_c_interface(table=qmckl_factor_een_rescaled_n_args,rettyp=get_value("CRetType"),fname=get_value("Name")) - - #+RESULTS: - #+begin_src f90 :tangle (eval f) :comments org :exports none - integer(c_int32_t) function qmckl_compute_een_rescaled_n & - (context, & - walk_num, & - elec_num, & - nucl_num, & - cord_num, & - rescale_factor_kappa_en, & - en_distance, & - een_rescaled_n) & - bind(C) result(info) - - use, intrinsic :: iso_c_binding - implicit none - - integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) , value :: walk_num - integer (c_int64_t) , intent(in) , value :: elec_num - integer (c_int64_t) , intent(in) , value :: nucl_num - integer (c_int64_t) , intent(in) , value :: cord_num - real (c_double ) , intent(in) , value :: rescale_factor_kappa_en - real (c_double ) , intent(in) :: en_distance(nucl_num,elec_num,walk_num) - real (c_double ) , intent(out) :: een_rescaled_n(nucl_num,elec_num,0:cord_num,walk_num) - - integer(c_int32_t), external :: qmckl_compute_een_rescaled_n_f - info = qmckl_compute_een_rescaled_n_f & - (context, & - walk_num, & - elec_num, & - nucl_num, & - cord_num, & - rescale_factor_kappa_en, & - en_distance, & - een_rescaled_n) - - end function qmckl_compute_een_rescaled_n - #+end_src - *** Test #+begin_src python :results output :exports none :noweb yes @@ -4116,7 +4185,6 @@ assert(fabs(een_rescaled_n[0][1][0][4]-0.023391817607642338) < 1.e-12); assert(fabs(een_rescaled_n[0][2][1][3]-0.880957224822116) < 1.e-12); assert(fabs(een_rescaled_n[0][2][1][4]-0.027185942659395074) < 1.e-12); assert(fabs(een_rescaled_n[0][2][1][5]-0.01343938025140174) < 1.e-12); - #+end_src ** Electron-nucleus rescaled distances for each order and derivatives @@ -4779,7 +4847,6 @@ qmckl_exit_code qmckl_provide_lkpm_combined_index(qmckl_context context) qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context) { - if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } @@ -4824,6 +4891,7 @@ qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context) ctx->jastrow.een_rescaled_e, ctx->jastrow.een_rescaled_n, ctx->jastrow.tmp_c); + default_compute = false; if (rc != QMCKL_SUCCESS) { return rc; } @@ -4841,6 +4909,7 @@ qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context) ctx->jastrow.een_rescaled_e, ctx->jastrow.een_rescaled_n, ctx->jastrow.tmp_c); + default_compute = false; if (rc != QMCKL_SUCCESS) { return rc; } @@ -4871,7 +4940,6 @@ qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context) qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) { - if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } @@ -5020,6 +5088,43 @@ integer function qmckl_compute_dim_cord_vect_f(context, cord_num, dim_cord_vect) end function qmckl_compute_dim_cord_vect_f #+end_src + #+begin_src c :comments org :tangle (eval c) :noweb yes +qmckl_exit_code qmckl_compute_dim_cord_vect ( + const qmckl_context context, + const int64_t cord_num, + int64_t* const dim_cord_vect){ + + int lmax; + + + if (context == QMCKL_NULL_CONTEXT) { + return QMCKL_INVALID_CONTEXT; + } + + if (cord_num <= 0) { + return QMCKL_INVALID_ARG_2; + } + + *dim_cord_vect = 0; + + for (int p=2; p <= cord_num; ++p){ + for (int k=p-1; k >= 0; --k) { + if (k != 0) { + lmax = p - k; + } else { + lmax = p - k - 2; + } + for (int l = lmax; l >= 0; --l) { + if ( ((p - k - l) & 1)==1) continue; + *dim_cord_vect=*dim_cord_vect+1; + } + } + } + + return QMCKL_SUCCESS; +} + #+end_src + #+CALL: generate_c_header(table=qmckl_factor_dim_cord_vect_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+RESULTS: @@ -5031,28 +5136,6 @@ end function qmckl_compute_dim_cord_vect_f #+end_src - #+CALL: generate_c_interface(table=qmckl_factor_dim_cord_vect_args,rettyp=get_value("CRetType"),fname=get_value("Name")) - - #+RESULTS: - #+begin_src f90 :tangle (eval f) :comments org :exports none - integer(c_int32_t) function qmckl_compute_dim_cord_vect & - (context, cord_num, dim_cord_vect) & - bind(C) result(info) - - use, intrinsic :: iso_c_binding - implicit none - - integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) , value :: cord_num - integer (c_int64_t) , intent(out) :: dim_cord_vect - - integer(c_int32_t), external :: qmckl_compute_dim_cord_vect_f - info = qmckl_compute_dim_cord_vect_f & - (context, cord_num, dim_cord_vect) - - end function qmckl_compute_dim_cord_vect - #+end_src - *** Compute cord_vect_full :PROPERTIES: :Name: qmckl_compute_cord_vect_full @@ -5171,7 +5254,7 @@ end function qmckl_compute_cord_vect_full_f | ~context~ | ~qmckl_context~ | in | Global state | | ~cord_num~ | ~int64_t~ | in | Order of polynomials | | ~dim_cord_vect~ | ~int64_t~ | in | dimension of cord full table | - | ~lpkm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | out | Full list of combined indices | + | ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | out | Full list of combined indices | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_lkpm_combined_index_f(context, cord_num, dim_cord_vect, & @@ -5227,6 +5310,53 @@ integer function qmckl_compute_lkpm_combined_index_f(context, cord_num, dim_cord end function qmckl_compute_lkpm_combined_index_f #+end_src + #+begin_src c :comments org :tangle (eval c) :noweb yes +qmckl_exit_code qmckl_compute_lkpm_combined_index ( + const qmckl_context context, + const int64_t cord_num, + const int64_t dim_cord_vect, + int64_t* const lkpm_combined_index ) { + + int kk, lmax, m; + + if (context == QMCKL_NULL_CONTEXT) { + return QMCKL_INVALID_CONTEXT; + } + + if (cord_num <= 0) { + return QMCKL_INVALID_ARG_2; + } + + if (dim_cord_vect <= 0) { + return QMCKL_INVALID_ARG_3; + } + +/* +*/ + kk = 0; + for (int p = 2; p <= cord_num; ++p) { + for (int k=(p-1); k >= 0; --k) { + if (k != 0) { + lmax = p - k; + } else { + lmax = p - k - 2; + } + for (int l=lmax; l >= 0; --l) { + if (((p - k - l) & 1) == 1) continue; + m = (p - k - l)/2; + lkpm_combined_index[kk ] = l; + lkpm_combined_index[kk + dim_cord_vect] = k; + lkpm_combined_index[kk + 2*dim_cord_vect] = p; + lkpm_combined_index[kk + 3*dim_cord_vect] = m; + kk = kk + 1; + } + } + } + + return QMCKL_SUCCESS; +} + #+end_src + #+CALL: generate_c_header(table=qmckl_factor_lkpm_combined_index_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+RESULTS: @@ -5235,32 +5365,10 @@ end function qmckl_compute_lkpm_combined_index_f const qmckl_context context, const int64_t cord_num, const int64_t dim_cord_vect, - int64_t* const lpkm_combined_index ); + int64_t* const lkpm_combined_index ); #+end_src - #+CALL: generate_c_interface(table=qmckl_factor_lkpm_combined_index_args,rettyp=get_value("CRetType"),fname=get_value("Name")) - - #+RESULTS: - #+begin_src f90 :tangle (eval f) :comments org :exports none - integer(c_int32_t) function qmckl_compute_lkpm_combined_index & - (context, cord_num, dim_cord_vect, lpkm_combined_index) & - bind(C) result(info) - - use, intrinsic :: iso_c_binding - implicit none - - integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) , value :: cord_num - integer (c_int64_t) , intent(in) , value :: dim_cord_vect - integer (c_int64_t) , intent(out) :: lpkm_combined_index(dim_cord_vect,4) - - integer(c_int32_t), external :: qmckl_compute_lkpm_combined_index_f - info = qmckl_compute_lkpm_combined_index_f & - (context, cord_num, dim_cord_vect, lpkm_combined_index) - - end function qmckl_compute_lkpm_combined_index - #+end_src *** Compute tmp_c :PROPERTIES: @@ -5348,6 +5456,73 @@ integer function qmckl_compute_tmp_c_f(context, cord_num, elec_num, nucl_num, & end function qmckl_compute_tmp_c_f #+end_src + #+begin_src c :comments org :tangle (eval c) :noweb yes +qmckl_exit_code qmckl_compute_tmp_c ( + const qmckl_context context, + const int64_t cord_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t walk_num, + const double* een_rescaled_e, + const double* een_rescaled_n, + double* const tmp_c ) { + + qmckl_exit_code info; + int i, j, a, l, kk, p, lmax, nw; + char TransA, TransB; + double alpha, beta; + int M, N, K, LDA, LDB, LDC; + + TransA = 'N'; + TransB = 'N'; + alpha = 1.0; + beta = 0.0; + + if (context == QMCKL_NULL_CONTEXT) { + return QMCKL_INVALID_CONTEXT; + } + + if (cord_num <= 0) { + return QMCKL_INVALID_ARG_2; + } + + if (elec_num <= 0) { + return QMCKL_INVALID_ARG_3; + } + + if (nucl_num <= 0) { + return QMCKL_INVALID_ARG_4; + } + + M = elec_num; + N = nucl_num*(cord_num + 1); + K = elec_num; + + LDA = sizeof(een_rescaled_e)/sizeof(double); + LDB = sizeof(een_rescaled_n)/sizeof(double); + LDC = sizeof(tmp_c)/sizeof(double); + + for (int nw=0; nw < walk_num; ++nw) { + for (int i=0; ijastrow.factor_een_deriv_e = factor_een_deriv_e; } - /* Choose the correct compute function (depending on offload type) */ - bool default_compute = true; - - #ifdef HAVE_OPENACC_OFFLOAD - if(ctx->jastrow.offload_type == OFFLOAD_OPENACC) { - qmckl_exit_code rc = - // CPU version - qmckl_compute_factor_een_deriv_e(context, - - // GPU version : No speedup on this kernel yet - // qmckl_compute_factor_een_deriv_e_acc_offload(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->jastrow.cord_num, - ctx->jastrow.dim_cord_vect, - ctx->jastrow.cord_vect_full, - ctx->jastrow.lkpm_combined_index, - ctx->jastrow.tmp_c, - ctx->jastrow.dtmp_c, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.een_rescaled_n_deriv_e, - ctx->jastrow.factor_een_deriv_e); - default_compute = false; - if (rc != QMCKL_SUCCESS) { - return rc; - } - } - #endif - - if(default_compute) { qmckl_exit_code rc = qmckl_compute_factor_een_deriv_e(context, ctx->electron.walk_num, @@ -6779,9 +6858,8 @@ qmckl_exit_code qmckl_provide_factor_een_deriv_e(qmckl_context context) ctx->jastrow.een_rescaled_n, ctx->jastrow.een_rescaled_n_deriv_e, ctx->jastrow.factor_een_deriv_e); - if (rc != QMCKL_SUCCESS) { - return rc; - } + if (rc != QMCKL_SUCCESS) { + return rc; } ctx->jastrow.factor_een_deriv_e_date = ctx->date; @@ -7180,206 +7258,6 @@ end function qmckl_compute_factor_een_deriv_e_f end function qmckl_compute_factor_een_deriv_e #+end_src -*** Compute (OpenACC offload) - :PROPERTIES: - :Name: qmckl_compute_factor_een_deriv_e - :CRetType: qmckl_exit_code - :FRetType: qmckl_exit_code - :END: - - #+NAME: qmckl_factor_een_deriv_e_acc_offload_args - | Variable | Type | In/Out | Description | - |--------------------------+---------------------------------------------------------------------+--------+------------------------------------------------| - | ~context~ | ~qmckl_context~ | in | Global state | - | ~walk_num~ | ~int64_t~ | in | Number of walkers | - | ~elec_num~ | ~int64_t~ | in | Number of electrons | - | ~nucl_num~ | ~int64_t~ | in | Number of nucleii | - | ~cord_num~ | ~int64_t~ | in | order of polynomials | - | ~dim_cord_vect~ | ~int64_t~ | in | dimension of full coefficient vector | - | ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | in | full coefficient vector | - | ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | in | combined indices | - | ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | in | Temporary intermediate tensor | - | ~dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][4][elec_num]~ | in | vector of non-zero coefficients | - | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor | - | ~een_rescaled_n_deriv_e~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | in | Derivative of Electron-nucleus rescaled factor | - | ~factor_een_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Derivative of Electron-nucleus jastrow | - - - #+begin_src f90 :comments org :tangle (eval f) :noweb yes -#ifdef HAVE_OPENACC_OFFLOAD -integer function qmckl_compute_factor_een_deriv_e_acc_offload_f(context, walk_num, elec_num, nucl_num, cord_num, dim_cord_vect, & - cord_vect_full, lkpm_combined_index, & - tmp_c, dtmp_c, een_rescaled_n, een_rescaled_n_deriv_e, factor_een_deriv_e) & - result(info) - use qmckl - implicit none - integer(qmckl_context), intent(in) :: context - integer*8 , intent(in) :: walk_num, elec_num, cord_num, nucl_num, dim_cord_vect - integer*8 , intent(in) :: lkpm_combined_index(dim_cord_vect,4) - double precision , intent(in) :: cord_vect_full(nucl_num, dim_cord_vect) - double precision , intent(in) :: tmp_c(elec_num, nucl_num,0:cord_num, 0:cord_num-1, walk_num) - double precision , intent(in) :: dtmp_c(elec_num, 4, nucl_num,0:cord_num, 0:cord_num-1, walk_num) - double precision , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num) - double precision , intent(in) :: een_rescaled_n_deriv_e(elec_num, 4, nucl_num, 0:cord_num, walk_num) - double precision , intent(out) :: factor_een_deriv_e(elec_num,4,walk_num) - - integer*8 :: i, a, j, l, k, p, m, n, nw, ii - double precision :: accu, accu2, cn - - info = QMCKL_SUCCESS - - if (context == QMCKL_NULL_CONTEXT) then - info = QMCKL_INVALID_CONTEXT - return - endif - - if (walk_num <= 0) then - info = QMCKL_INVALID_ARG_2 - return - endif - - if (elec_num <= 0) then - info = QMCKL_INVALID_ARG_3 - return - endif - - if (nucl_num <= 0) then - info = QMCKL_INVALID_ARG_4 - return - endif - - if (cord_num <= 0) then - info = QMCKL_INVALID_ARG_5 - return - endif - - factor_een_deriv_e = 0.0d0 - - !$acc parallel - do nw =1, walk_num - do n = 1, dim_cord_vect - l = lkpm_combined_index(n, 1) - k = lkpm_combined_index(n, 2) - p = lkpm_combined_index(n, 3) - m = lkpm_combined_index(n, 4) - - do a = 1, nucl_num - cn = cord_vect_full(a, n) - if(cn == 0.d0) cycle - - !$acc loop collapse(2) - do ii = 1, 4 - do j = 1, elec_num - factor_een_deriv_e(j,ii,nw) = factor_een_deriv_e(j,ii,nw) + (& - tmp_c(j,a,m,k,nw) * een_rescaled_n_deriv_e(j,ii,a,m+l,nw) + & - (dtmp_c(j,ii,a,m,k,nw)) * een_rescaled_n(j,a,m+l,nw) + & - (dtmp_c(j,ii,a,m+l,k,nw)) * een_rescaled_n(j,a,m ,nw) + & - tmp_c(j,a,m+l,k,nw) * een_rescaled_n_deriv_e(j,ii,a,m,nw) & - ) * cn - end do - end do - - cn = cn + cn - - !$acc loop - do j = 1, elec_num - factor_een_deriv_e(j,4,nw) = factor_een_deriv_e(j,4,nw) + (& - (dtmp_c(j,1,a,m ,k,nw)) * een_rescaled_n_deriv_e(j,1,a,m+l,nw) + & - (dtmp_c(j,2,a,m ,k,nw)) * een_rescaled_n_deriv_e(j,2,a,m+l,nw) + & - (dtmp_c(j,3,a,m ,k,nw)) * een_rescaled_n_deriv_e(j,3,a,m+l,nw) + & - (dtmp_c(j,1,a,m+l,k,nw)) * een_rescaled_n_deriv_e(j,1,a,m ,nw) + & - (dtmp_c(j,2,a,m+l,k,nw)) * een_rescaled_n_deriv_e(j,2,a,m ,nw) + & - (dtmp_c(j,3,a,m+l,k,nw)) * een_rescaled_n_deriv_e(j,3,a,m ,nw) & - ) * cn - end do - end do - end do - end do - !$acc end parallel -end function qmckl_compute_factor_een_deriv_e_acc_offload_f -#endif - #+end_src - - #+CALL: generate_c_header(table=qmckl_factor_een_deriv_e_acc_offload_args,rettyp=get_value("CRetType"),fname=get_value("Name")) - - #+RESULTS: - #+begin_src c :tangle (eval h_func) :comments org -#ifdef HAVE_OPENACC_OFFLOAD - qmckl_exit_code qmckl_compute_factor_een_deriv_e_acc_offload ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t cord_num, - const int64_t dim_cord_vect, - const double* cord_vect_full, - const int64_t* lkpm_combined_index, - const double* tmp_c, - const double* dtmp_c, - const double* een_rescaled_n, - const double* een_rescaled_n_deriv_e, - double* const factor_een_deriv_e ); -#endif - #+end_src - -#+CALL: generate_c_interface(table=qmckl_factor_een_deriv_e_acc_offload_args,rettyp=get_value("CRetType"),fname=get_value("Name")) - - #+RESULTS: - #+begin_src f90 :tangle (eval f) :comments org :exports none -#ifdef HAVE_OPENACC_OFFLOAD - integer(c_int32_t) function qmckl_compute_factor_een_deriv_e_acc_offload & - (context, & - walk_num, & - elec_num, & - nucl_num, & - cord_num, & - dim_cord_vect, & - cord_vect_full, & - lkpm_combined_index, & - tmp_c, & - dtmp_c, & - een_rescaled_n, & - een_rescaled_n_deriv_e, & - factor_een_deriv_e) & - bind(C) result(info) - - use, intrinsic :: iso_c_binding - implicit none - - integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) , value :: walk_num - integer (c_int64_t) , intent(in) , value :: elec_num - integer (c_int64_t) , intent(in) , value :: nucl_num - integer (c_int64_t) , intent(in) , value :: cord_num - integer (c_int64_t) , intent(in) , value :: dim_cord_vect - real (c_double ) , intent(in) :: cord_vect_full(nucl_num,dim_cord_vect) - integer (c_int64_t) , intent(in) :: lkpm_combined_index(dim_cord_vect,4) - real (c_double ) , intent(in) :: tmp_c(elec_num,nucl_num,0:cord_num,0:cord_num-1,walk_num) - real (c_double ) , intent(in) :: dtmp_c(elec_num,4,nucl_num,0:cord_num,0:cord_num-1,walk_num) - real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num) - real (c_double ) , intent(in) :: een_rescaled_n_deriv_e(elec_num,4,nucl_num,0:cord_num,walk_num) - real (c_double ) , intent(out) :: factor_een_deriv_e(elec_num,4,walk_num) - - integer(c_int32_t), external :: qmckl_compute_factor_een_deriv_e_acc_offload_f - info = qmckl_compute_factor_een_deriv_e_acc_offload_f & - (context, & - walk_num, & - elec_num, & - nucl_num, & - cord_num, & - dim_cord_vect, & - cord_vect_full, & - lkpm_combined_index, & - tmp_c, & - dtmp_c, & - een_rescaled_n, & - een_rescaled_n_deriv_e, & - factor_een_deriv_e) - - end function qmckl_compute_factor_een_deriv_e_acc_offload -#endif - #+end_src - *** Test #+begin_src python :results output :exports none :noweb yes import numpy as np From 731fded4a80da4cf66380f6563da435c36a4b4c0 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 5 Apr 2022 10:50:51 +0200 Subject: [PATCH 033/111] warnings --- org/qmckl_determinant.org | 69 +++++++++++++++++---------------------- org/qmckl_nucleus.org | 37 ++++++++++----------- 2 files changed, 48 insertions(+), 58 deletions(-) diff --git a/org/qmckl_determinant.org b/org/qmckl_determinant.org index 0412db6..8c205fc 100644 --- a/org/qmckl_determinant.org +++ b/org/qmckl_determinant.org @@ -1134,36 +1134,28 @@ end function qmckl_compute_det_vgl_beta_f #+begin_src c :tangle (eval c_test) :exports none -#define walk_num chbrclf_walk_num -#define elec_num chbrclf_elec_num -#define shell_num chbrclf_shell_num -#define ao_num chbrclf_ao_num - -int64_t elec_up_num = chbrclf_elec_up_num; -int64_t elec_dn_num = chbrclf_elec_dn_num; double* elec_coord = &(chbrclf_elec_coord[0][0][0]); -const int64_t nucl_num = chbrclf_nucl_num; const double* nucl_charge = chbrclf_charge; const double* nucl_coord = &(chbrclf_nucl_coord[0][0]); -rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num); +rc = qmckl_set_electron_num (context, chbrclf_elec_up_num, chbrclf_elec_dn_num); assert (rc == QMCKL_SUCCESS); -rc = qmckl_set_electron_walk_num (context, walk_num); +rc = qmckl_set_electron_walk_num (context, chbrclf_walk_num); assert (rc == QMCKL_SUCCESS); assert(qmckl_electron_provided(context)); -rc = qmckl_set_electron_coord (context, 'N', elec_coord, walk_num*elec_num*3); +rc = qmckl_set_electron_coord (context, 'N', elec_coord, chbrclf_walk_num*chbrclf_elec_num*3); assert(rc == QMCKL_SUCCESS); -rc = qmckl_set_nucleus_num (context, nucl_num); +rc = qmckl_set_nucleus_num (context, chbrclf_nucl_num); assert(rc == QMCKL_SUCCESS); -rc = qmckl_set_nucleus_coord (context, 'T', &(nucl_coord[0]), nucl_num*3); +rc = qmckl_set_nucleus_coord (context, 'T', &(nucl_coord[0]), chbrclf_nucl_num*3); assert(rc == QMCKL_SUCCESS); -rc = qmckl_set_nucleus_charge(context, nucl_charge, nucl_num); +rc = qmckl_set_nucleus_charge(context, nucl_charge, chbrclf_nucl_num); assert(rc == QMCKL_SUCCESS); assert(qmckl_nucleus_provided(context)); @@ -1195,27 +1187,27 @@ rc = qmckl_set_ao_basis_prim_num (context, chbrclf_prim_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index, nucl_num); +rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index, chbrclf_nucl_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num, nucl_num); +rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num, chbrclf_nucl_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom, shell_num); +rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom, chbrclf_shell_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_shell_factor (context, shell_factor, shell_num); +rc = qmckl_set_ao_basis_shell_factor (context, shell_factor, chbrclf_shell_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num, shell_num); +rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num, chbrclf_shell_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index, shell_num); +rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index, chbrclf_shell_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); @@ -1239,14 +1231,13 @@ assert(rc == QMCKL_SUCCESS); assert(qmckl_ao_basis_provided(context)); -double ao_vgl[walk_num*elec_num][5][chbrclf_ao_num]; +double ao_vgl[chbrclf_walk_num*chbrclf_elec_num][5][chbrclf_ao_num]; -rc = qmckl_get_ao_basis_ao_vgl(context, &(ao_vgl[0][0][0]), (int64_t) 5*walk_num*elec_num*chbrclf_ao_num); +rc = qmckl_get_ao_basis_ao_vgl(context, &(ao_vgl[0][0][0]), (int64_t) 5*chbrclf_walk_num*chbrclf_elec_num*chbrclf_ao_num); assert (rc == QMCKL_SUCCESS); /* Set up MO data */ -const int64_t mo_num = chbrclf_mo_num; -rc = qmckl_set_mo_basis_mo_num(context, mo_num); +rc = qmckl_set_mo_basis_mo_num(context, chbrclf_mo_num); assert (rc == QMCKL_SUCCESS); const double * mo_coefficient = &(chbrclf_mo_coef[0]); @@ -1256,31 +1247,31 @@ assert (rc == QMCKL_SUCCESS); assert(qmckl_mo_basis_provided(context)); -double mo_vgl[walk_num*elec_num][5][chbrclf_mo_num]; -rc = qmckl_get_mo_basis_mo_vgl(context, &(mo_vgl[0][0][0]), 5*walk_num*elec_num*chbrclf_mo_num); +double mo_vgl[chbrclf_walk_num*chbrclf_elec_num][5][chbrclf_mo_num]; +rc = qmckl_get_mo_basis_mo_vgl(context, &(mo_vgl[0][0][0]), 5*chbrclf_walk_num*chbrclf_elec_num*chbrclf_mo_num); assert (rc == QMCKL_SUCCESS); /* Set up determinant data */ -const int64_t det_num_alpha = 1; -const int64_t det_num_beta = 1; -int64_t mo_index_alpha[det_num_alpha][walk_num][elec_up_num]; -int64_t mo_index_beta[det_num_alpha][walk_num][elec_dn_num]; +#define det_num_alpha 1 +#define det_num_beta 1 +int64_t mo_index_alpha[det_num_alpha][chbrclf_walk_num][chbrclf_elec_up_num]; +int64_t mo_index_beta[det_num_alpha][chbrclf_walk_num][chbrclf_elec_dn_num]; int i, j, k; for(k = 0; k < det_num_alpha; ++k) - for(i = 0; i < walk_num; ++i) - for(j = 0; j < elec_up_num; ++j) + for(i = 0; i < chbrclf_walk_num; ++i) + for(j = 0; j < chbrclf_elec_up_num; ++j) mo_index_alpha[k][i][j] = j + 1; for(k = 0; k < det_num_beta; ++k) - for(i = 0; i < walk_num; ++i) - for(j = 0; j < elec_up_num; ++j) + for(i = 0; i < chbrclf_walk_num; ++i) + for(j = 0; j < chbrclf_elec_up_num; ++j) mo_index_beta[k][i][j] = j + 1; rc = qmckl_set_determinant_type (context, typ); assert(rc == QMCKL_SUCCESS); -rc = qmckl_set_determinant_walk_num (context, walk_num); +rc = qmckl_set_determinant_walk_num (context, chbrclf_walk_num); assert (rc == QMCKL_SUCCESS); rc = qmckl_set_determinant_det_num_alpha (context, det_num_alpha); @@ -1297,8 +1288,8 @@ assert (rc == QMCKL_SUCCESS); // Get slater-determinant -double det_vgl_alpha[det_num_alpha][walk_num][5][elec_up_num][elec_up_num]; -double det_vgl_beta[det_num_beta][walk_num][5][elec_dn_num][elec_dn_num]; +double det_vgl_alpha[det_num_alpha][chbrclf_walk_num][5][chbrclf_elec_up_num][chbrclf_elec_up_num]; +double det_vgl_beta[det_num_beta][chbrclf_walk_num][5][chbrclf_elec_dn_num][chbrclf_elec_dn_num]; rc = qmckl_get_det_vgl_alpha(context, &(det_vgl_alpha[0][0][0][0][0])); assert (rc == QMCKL_SUCCESS); @@ -2047,8 +2038,8 @@ end function qmckl_compute_det_inv_matrix_beta_f #+begin_src c :tangle (eval c_test) :exports none // Get adjoint of the slater-determinant -double det_inv_matrix_alpha[det_num_alpha][walk_num][elec_up_num][elec_up_num]; -double det_inv_matrix_beta[det_num_beta][walk_num][elec_dn_num][elec_dn_num]; +double det_inv_matrix_alpha[det_num_alpha][chbrclf_walk_num][chbrclf_elec_up_num][chbrclf_elec_up_num]; +double det_inv_matrix_beta[det_num_beta][chbrclf_walk_num][chbrclf_elec_dn_num][chbrclf_elec_dn_num]; rc = qmckl_get_det_inv_matrix_alpha(context, &(det_inv_matrix_alpha[0][0][0][0])); assert (rc == QMCKL_SUCCESS); diff --git a/org/qmckl_nucleus.org b/org/qmckl_nucleus.org index 319d5d1..e191d3e 100644 --- a/org/qmckl_nucleus.org +++ b/org/qmckl_nucleus.org @@ -672,7 +672,6 @@ end interface ** Test #+begin_src c :tangle (eval c_test) -const int64_t nucl_num = chbrclf_nucl_num; const double* nucl_charge = chbrclf_charge; const double* nucl_coord = &(chbrclf_nucl_coord[0][0]); const double nucl_rescale_factor_kappa = 2.0; @@ -688,13 +687,13 @@ rc = qmckl_get_nucleus_num (context, &n); assert(rc == QMCKL_NOT_PROVIDED); -rc = qmckl_set_nucleus_num (context, nucl_num); +rc = qmckl_set_nucleus_num (context, chbrclf_nucl_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_nucleus_provided(context)); rc = qmckl_get_nucleus_num (context, &n); assert(rc == QMCKL_SUCCESS); -assert(n == nucl_num); +assert(n == chbrclf_nucl_num); double k; rc = qmckl_get_nucleus_rescale_factor (context, &k); @@ -709,41 +708,41 @@ rc = qmckl_get_nucleus_rescale_factor (context, &k); assert(rc == QMCKL_SUCCESS); assert(k == nucl_rescale_factor_kappa); -double nucl_coord2[3*nucl_num]; +double nucl_coord2[3*chbrclf_nucl_num]; -rc = qmckl_get_nucleus_coord (context, 'T', nucl_coord2, 3*nucl_num); +rc = qmckl_get_nucleus_coord (context, 'T', nucl_coord2, 3*chbrclf_nucl_num); assert(rc == QMCKL_NOT_PROVIDED); -rc = qmckl_set_nucleus_coord (context, 'T', &(nucl_coord[0]), 3*nucl_num); +rc = qmckl_set_nucleus_coord (context, 'T', &(nucl_coord[0]), 3*chbrclf_nucl_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_nucleus_provided(context)); -rc = qmckl_get_nucleus_coord (context, 'N', nucl_coord2, 3*nucl_num); +rc = qmckl_get_nucleus_coord (context, 'N', nucl_coord2, 3*chbrclf_nucl_num); assert(rc == QMCKL_SUCCESS); for (size_t k=0 ; k<3 ; ++k) { - for (int64_t i=0 ; i Date: Tue, 5 Apr 2022 11:44:17 +0200 Subject: [PATCH 034/111] Fixed cppcheck --- .github/workflows/test-build.yml | 1 - org/qmckl_ao.org | 3 +- org/qmckl_blas.org | 6 +- org/qmckl_jastrow.org | 300 +++++++++++------------- org/qmckl_mo.org | 14 +- org/qmckl_sherman_morrison_woodbury.org | 2 +- 6 files changed, 154 insertions(+), 172 deletions(-) diff --git a/.github/workflows/test-build.yml b/.github/workflows/test-build.yml index c7af73f..b4e5b6c 100644 --- a/.github/workflows/test-build.yml +++ b/.github/workflows/test-build.yml @@ -4,7 +4,6 @@ on: push: branches: [ master ] pull_request: - branches: [ master ] jobs: x86_ubuntu: diff --git a/org/qmckl_ao.org b/org/qmckl_ao.org index 8dd1067..8289aa4 100644 --- a/org/qmckl_ao.org +++ b/org/qmckl_ao.org @@ -2634,9 +2634,10 @@ qmckl_exit_code qmckl_finalize_basis(qmckl_context context) { } } - rc = QMCKL_SUCCESS; #ifdef HAVE_HPC rc = qmckl_finalize_basis_hpc(context); +#else + rc = QMCKL_SUCCESS; #endif return rc; diff --git a/org/qmckl_blas.org b/org/qmckl_blas.org index 9cd7e18..1cf76e4 100644 --- a/org/qmckl_blas.org +++ b/org/qmckl_blas.org @@ -84,8 +84,8 @@ are not intended to be passed to external codes. #+begin_src c :comments org :tangle (eval h_private_type) :exports none typedef struct qmckl_vector { - int64_t size; double* restrict data; + int64_t size; } qmckl_vector; #+end_src @@ -160,8 +160,8 @@ qmckl_vector_free( qmckl_context context, #+begin_src c :comments org :tangle (eval h_private_type) :exports none typedef struct qmckl_matrix { - int64_t size[2]; double* restrict data; + int64_t size[2]; } qmckl_matrix; #+end_src @@ -245,9 +245,9 @@ qmckl_matrix_free( qmckl_context context, #define QMCKL_TENSOR_ORDER_MAX 16 typedef struct qmckl_tensor { + double* restrict data; int64_t order; int64_t size[QMCKL_TENSOR_ORDER_MAX]; - double* restrict data; } qmckl_tensor; #+end_src diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index ffbf713..6eaad62 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -837,7 +837,7 @@ qmckl_set_jastrow_type_nucl_vector(qmckl_context context, } if (ctx->jastrow.type_nucl_vector != NULL) { - qmckl_exit_code rc = qmckl_free(context, ctx->jastrow.type_nucl_vector); + rc = qmckl_free(context, ctx->jastrow.type_nucl_vector); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_set_type_nucl_vector", @@ -896,7 +896,7 @@ qmckl_set_jastrow_aord_vector(qmckl_context context, } if (ctx->jastrow.aord_vector != NULL) { - qmckl_exit_code rc = qmckl_free(context, ctx->jastrow.aord_vector); + rc = qmckl_free(context, ctx->jastrow.aord_vector); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_set_ord_vector", @@ -959,7 +959,7 @@ qmckl_set_jastrow_bord_vector(qmckl_context context, } if (ctx->jastrow.bord_vector != NULL) { - qmckl_exit_code rc = qmckl_free(context, ctx->jastrow.bord_vector); + rc = qmckl_free(context, ctx->jastrow.bord_vector); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_set_ord_vector", @@ -1029,7 +1029,7 @@ qmckl_set_jastrow_cord_vector(qmckl_context context, } if (ctx->jastrow.cord_vector != NULL) { - qmckl_exit_code rc = qmckl_free(context, ctx->jastrow.cord_vector); + rc = qmckl_free(context, ctx->jastrow.cord_vector); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_set_ord_vector", @@ -1388,12 +1388,11 @@ qmckl_exit_code qmckl_provide_asymp_jasb(qmckl_context context) ctx->jastrow.asymp_jasb = asymp_jasb; } - qmckl_exit_code rc = - qmckl_compute_asymp_jasb(context, - ctx->jastrow.bord_num, - ctx->jastrow.bord_vector, - rescale_factor_kappa_ee, - ctx->jastrow.asymp_jasb); + rc = qmckl_compute_asymp_jasb(context, + ctx->jastrow.bord_num, + ctx->jastrow.bord_vector, + rescale_factor_kappa_ee, + ctx->jastrow.asymp_jasb); if (rc != QMCKL_SUCCESS) { return rc; } @@ -1470,10 +1469,6 @@ qmckl_exit_code qmckl_compute_asymp_jasb ( const double rescale_factor_kappa_ee, double* const asymp_jasb ) { - double kappa_inv, x, asym_one; - - kappa_inv = 1.0 / rescale_factor_kappa_ee; - if (context == QMCKL_NULL_CONTEXT){ return QMCKL_INVALID_CONTEXT; } @@ -1482,14 +1477,15 @@ qmckl_exit_code qmckl_compute_asymp_jasb ( return QMCKL_INVALID_ARG_2; } - asym_one = bord_vector[0] * kappa_inv / (1.0 + bord_vector[1] * kappa_inv); + const double kappa_inv = 1.0 / rescale_factor_kappa_ee; + const double asym_one = bord_vector[0] * kappa_inv / (1.0 + bord_vector[1] * kappa_inv); asymp_jasb[0] = asym_one; asymp_jasb[1] = 0.5 * asym_one; for (int i = 0 ; i <= 1; ++i) { - x = kappa_inv; + double x = kappa_inv; for (int p = 1; p < bord_num; ++p){ - x = x * kappa_inv; + x *= kappa_inv; asymp_jasb[i] = asymp_jasb[i] + bord_vector[p + 1] * x; } } @@ -1672,16 +1668,15 @@ qmckl_exit_code qmckl_provide_factor_ee(qmckl_context context) ctx->jastrow.factor_ee = factor_ee; } - qmckl_exit_code rc = - qmckl_compute_factor_ee(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->electron.up_num, - ctx->jastrow.bord_num, - ctx->jastrow.bord_vector, - ctx->electron.ee_distance_rescaled, - ctx->jastrow.asymp_jasb, - ctx->jastrow.factor_ee); + rc = qmckl_compute_factor_ee(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->electron.up_num, + ctx->jastrow.bord_num, + ctx->jastrow.bord_vector, + ctx->electron.ee_distance_rescaled, + ctx->jastrow.asymp_jasb, + ctx->jastrow.factor_ee); if (rc != QMCKL_SUCCESS) { return rc; } @@ -2014,17 +2009,16 @@ qmckl_exit_code qmckl_provide_factor_ee_deriv_e(qmckl_context context) ctx->jastrow.factor_ee_deriv_e = factor_ee_deriv_e; } - qmckl_exit_code rc = - qmckl_compute_factor_ee_deriv_e(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->electron.up_num, - ctx->jastrow.bord_num, - ctx->jastrow.bord_vector, - ctx->electron.ee_distance_rescaled, - ctx->electron.ee_distance_rescaled_deriv_e, - ctx->jastrow.asymp_jasb, - ctx->jastrow.factor_ee_deriv_e); + rc = qmckl_compute_factor_ee_deriv_e(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->electron.up_num, + ctx->jastrow.bord_num, + ctx->jastrow.bord_vector, + ctx->electron.ee_distance_rescaled, + ctx->electron.ee_distance_rescaled_deriv_e, + ctx->jastrow.asymp_jasb, + ctx->jastrow.factor_ee_deriv_e); if (rc != QMCKL_SUCCESS) { return rc; } @@ -2437,21 +2431,20 @@ qmckl_exit_code qmckl_provide_factor_en(qmckl_context context) ctx->jastrow.factor_en = factor_en; } - qmckl_exit_code rc = - qmckl_compute_factor_en(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->jastrow.type_nucl_num, - ctx->jastrow.type_nucl_vector, - ctx->jastrow.aord_num, - ctx->jastrow.aord_vector, - ctx->electron.en_distance_rescaled, - ctx->jastrow.factor_en); + rc = qmckl_compute_factor_en(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->jastrow.type_nucl_num, + ctx->jastrow.type_nucl_vector, + ctx->jastrow.aord_num, + ctx->jastrow.aord_vector, + ctx->electron.en_distance_rescaled, + ctx->jastrow.factor_en); if (rc != QMCKL_SUCCESS) { return rc; } - + ctx->jastrow.factor_en_date = ctx->date; } @@ -2784,18 +2777,17 @@ qmckl_exit_code qmckl_provide_factor_en_deriv_e(qmckl_context context) ctx->jastrow.factor_en_deriv_e = factor_en_deriv_e; } - qmckl_exit_code rc = - qmckl_compute_factor_en_deriv_e(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->jastrow.type_nucl_num, - ctx->jastrow.type_nucl_vector, - ctx->jastrow.aord_num, - ctx->jastrow.aord_vector, - ctx->electron.en_distance_rescaled, - ctx->electron.en_distance_rescaled_deriv_e, - ctx->jastrow.factor_en_deriv_e); + rc = qmckl_compute_factor_en_deriv_e(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->jastrow.type_nucl_num, + ctx->jastrow.type_nucl_vector, + ctx->jastrow.aord_num, + ctx->jastrow.aord_vector, + ctx->electron.en_distance_rescaled, + ctx->electron.en_distance_rescaled_deriv_e, + ctx->jastrow.factor_en_deriv_e); if (rc != QMCKL_SUCCESS) { return rc; } @@ -3203,14 +3195,13 @@ qmckl_exit_code qmckl_provide_een_rescaled_e(qmckl_context context) ctx->jastrow.een_rescaled_e = een_rescaled_e; } - qmckl_exit_code rc = - qmckl_compute_een_rescaled_e(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->jastrow.cord_num, - ctx->electron.rescale_factor_kappa_ee, - ctx->electron.ee_distance, - ctx->jastrow.een_rescaled_e); + rc = qmckl_compute_een_rescaled_e(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->jastrow.cord_num, + ctx->electron.rescale_factor_kappa_ee, + ctx->electron.ee_distance, + ctx->jastrow.een_rescaled_e); if (rc != QMCKL_SUCCESS) { return rc; } @@ -3537,16 +3528,15 @@ qmckl_exit_code qmckl_provide_een_rescaled_e_deriv_e(qmckl_context context) ctx->jastrow.een_rescaled_e_deriv_e = een_rescaled_e_deriv_e; } - qmckl_exit_code rc = - qmckl_compute_factor_een_rescaled_e_deriv_e(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->jastrow.cord_num, - ctx->electron.rescale_factor_kappa_ee, - ctx->electron.coord_new.data, - ctx->electron.ee_distance, - ctx->jastrow.een_rescaled_e, - ctx->jastrow.een_rescaled_e_deriv_e); + rc = qmckl_compute_factor_een_rescaled_e_deriv_e(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->jastrow.cord_num, + ctx->electron.rescale_factor_kappa_ee, + ctx->electron.coord_new.data, + ctx->electron.ee_distance, + ctx->jastrow.een_rescaled_e, + ctx->jastrow.een_rescaled_e_deriv_e); if (rc != QMCKL_SUCCESS) { return rc; } @@ -3917,15 +3907,14 @@ qmckl_exit_code qmckl_provide_een_rescaled_n(qmckl_context context) ctx->jastrow.een_rescaled_n = een_rescaled_n; } - qmckl_exit_code rc = - qmckl_compute_een_rescaled_n(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->jastrow.cord_num, - ctx->electron.rescale_factor_kappa_en, - ctx->electron.en_distance, - ctx->jastrow.een_rescaled_n); + rc = qmckl_compute_een_rescaled_n(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->jastrow.cord_num, + ctx->electron.rescale_factor_kappa_en, + ctx->electron.en_distance, + ctx->jastrow.een_rescaled_n); if (rc != QMCKL_SUCCESS) { return rc; } @@ -4256,18 +4245,17 @@ qmckl_exit_code qmckl_provide_een_rescaled_n_deriv_e(qmckl_context context) ctx->jastrow.een_rescaled_n_deriv_e = een_rescaled_n_deriv_e; } - qmckl_exit_code rc = - qmckl_compute_factor_een_rescaled_n_deriv_e(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->jastrow.cord_num, - ctx->electron.rescale_factor_kappa_en, - ctx->electron.coord_new.data, - ctx->nucleus.coord.data, - ctx->electron.en_distance, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.een_rescaled_n_deriv_e); + rc = qmckl_compute_factor_een_rescaled_n_deriv_e(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->jastrow.cord_num, + ctx->electron.rescale_factor_kappa_en, + ctx->electron.coord_new.data, + ctx->nucleus.coord.data, + ctx->electron.en_distance, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.een_rescaled_n_deriv_e); if (rc != QMCKL_SUCCESS) { return rc; } @@ -4758,14 +4746,13 @@ qmckl_exit_code qmckl_provide_cord_vect_full(qmckl_context context) ctx->jastrow.cord_vect_full = cord_vect_full; } - qmckl_exit_code rc = - qmckl_compute_cord_vect_full(context, - ctx->nucleus.num, - ctx->jastrow.dim_cord_vect, - ctx->jastrow.type_nucl_num, - ctx->jastrow.type_nucl_vector, - ctx->jastrow.cord_vector, - ctx->jastrow.cord_vect_full); + rc = qmckl_compute_cord_vect_full(context, + ctx->nucleus.num, + ctx->jastrow.dim_cord_vect, + ctx->jastrow.type_nucl_num, + ctx->jastrow.type_nucl_vector, + ctx->jastrow.cord_vector, + ctx->jastrow.cord_vect_full); if (rc != QMCKL_SUCCESS) { return rc; } @@ -4809,11 +4796,10 @@ qmckl_exit_code qmckl_provide_lkpm_combined_index(qmckl_context context) ctx->jastrow.lkpm_combined_index = lkpm_combined_index; } - qmckl_exit_code rc = - qmckl_compute_lkpm_combined_index(context, - ctx->jastrow.cord_num, - ctx->jastrow.dim_cord_vect, - ctx->jastrow.lkpm_combined_index); + rc = qmckl_compute_lkpm_combined_index(context, + ctx->jastrow.cord_num, + ctx->jastrow.dim_cord_vect, + ctx->jastrow.lkpm_combined_index); if (rc != QMCKL_SUCCESS) { return rc; } @@ -4858,15 +4844,14 @@ qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context) ctx->jastrow.tmp_c = tmp_c; } - qmckl_exit_code rc = - qmckl_compute_tmp_c(context, - ctx->jastrow.cord_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->electron.walk_num, - ctx->jastrow.een_rescaled_e, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.tmp_c); + rc = qmckl_compute_tmp_c(context, + ctx->jastrow.cord_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->electron.walk_num, + ctx->jastrow.een_rescaled_e, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.tmp_c); if (rc != QMCKL_SUCCESS) { return rc; } @@ -4899,7 +4884,7 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = (ctx->jastrow.cord_num) * (ctx->jastrow.cord_num + 1) - * 4 * ctx->electron.num * ctx->nucleus.num * ctx->electron.walk_num * sizeof(double); + ,* 4 * ctx->electron.num * ctx->nucleus.num * ctx->electron.walk_num * sizeof(double); double* dtmp_c = (double*) qmckl_malloc(context, mem_info); if (dtmp_c == NULL) { @@ -4911,15 +4896,14 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) ctx->jastrow.dtmp_c = dtmp_c; } - qmckl_exit_code rc = - qmckl_compute_dtmp_c(context, - ctx->jastrow.cord_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->electron.walk_num, - ctx->jastrow.een_rescaled_e_deriv_e, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.dtmp_c); + rc = qmckl_compute_dtmp_c(context, + ctx->jastrow.cord_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->electron.walk_num, + ctx->jastrow.een_rescaled_e_deriv_e, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.dtmp_c); if (rc != QMCKL_SUCCESS) { return rc; } @@ -5943,18 +5927,17 @@ qmckl_exit_code qmckl_provide_factor_een(qmckl_context context) ctx->jastrow.factor_een = factor_een; } - qmckl_exit_code rc = - qmckl_compute_factor_een(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->jastrow.cord_num, - ctx->jastrow.dim_cord_vect, - ctx->jastrow.cord_vect_full, - ctx->jastrow.lkpm_combined_index, - ctx->jastrow.tmp_c, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.factor_een); + rc = qmckl_compute_factor_een(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->jastrow.cord_num, + ctx->jastrow.dim_cord_vect, + ctx->jastrow.cord_vect_full, + ctx->jastrow.lkpm_combined_index, + ctx->jastrow.tmp_c, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.factor_een); if (rc != QMCKL_SUCCESS) { return rc; } @@ -6456,20 +6439,19 @@ qmckl_exit_code qmckl_provide_factor_een_deriv_e(qmckl_context context) ctx->jastrow.factor_een_deriv_e = factor_een_deriv_e; } - qmckl_exit_code rc = - qmckl_compute_factor_een_deriv_e(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->jastrow.cord_num, - ctx->jastrow.dim_cord_vect, - ctx->jastrow.cord_vect_full, - ctx->jastrow.lkpm_combined_index, - ctx->jastrow.tmp_c, - ctx->jastrow.dtmp_c, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.een_rescaled_n_deriv_e, - ctx->jastrow.factor_een_deriv_e); + rc = qmckl_compute_factor_een_deriv_e(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->jastrow.cord_num, + ctx->jastrow.dim_cord_vect, + ctx->jastrow.cord_vect_full, + ctx->jastrow.lkpm_combined_index, + ctx->jastrow.tmp_c, + ctx->jastrow.dtmp_c, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.een_rescaled_n_deriv_e, + ctx->jastrow.factor_een_deriv_e); if (rc != QMCKL_SUCCESS) { return rc; } diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index d920396..0928db6 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -849,13 +849,13 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context, int64_t n0 = nidx-4; n0 = n0 < 0 ? 0 : n0; - for (int64_t n=n0 ; n < nidx ; n+=1) { - const double* restrict ck = coef_normalized_t + idx[n]*mo_num; - const double a1 = av1[n]; - const double a2 = av2[n]; - const double a3 = av3[n]; - const double a4 = av4[n]; - const double a5 = av5[n]; + for (int64_t m=n0 ; m < nidx ; m+=1) { + const double* restrict ck = coef_normalized_t + idx[m]*mo_num; + const double a1 = av1[m]; + const double a2 = av2[m]; + const double a3 = av3[m]; + const double a4 = av4[m]; + const double a5 = av5[m]; #ifdef HAVE_OPENMP #pragma omp simd diff --git a/org/qmckl_sherman_morrison_woodbury.org b/org/qmckl_sherman_morrison_woodbury.org index 598ad32..ae358e8 100644 --- a/org/qmckl_sherman_morrison_woodbury.org +++ b/org/qmckl_sherman_morrison_woodbury.org @@ -965,7 +965,7 @@ qmckl_exit_code qmckl_sherman_morrison_smw32s(const qmckl_context context, rc = qmckl_woodbury_3(context, LDS, Dim, Updates_3block, Updates_index_3block, breakdown, Slater_inv, determinant); if (rc != 0) { // Send the entire block to slagel_splitting uint64_t l = 0; - rc = qmckl_slagel_splitting(LDS, Dim, 3, Updates_3block, Updates_index_3block, + (void) qmckl_slagel_splitting(LDS, Dim, 3, Updates_3block, Updates_index_3block, breakdown, Slater_inv, later_updates + (Dim * later), later_index + later, &l, determinant); later = later + l; } From 94035929e431eab6a475f287708a0fc5babb427a Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 5 Apr 2022 11:44:17 +0200 Subject: [PATCH 035/111] Fixed cppcheck --- .github/workflows/test-build.yml | 2 - org/qmckl_ao.org | 3 +- org/qmckl_blas.org | 6 +- org/qmckl_jastrow.org | 300 +++++++++++------------- org/qmckl_mo.org | 14 +- org/qmckl_sherman_morrison_woodbury.org | 2 +- 6 files changed, 154 insertions(+), 173 deletions(-) diff --git a/.github/workflows/test-build.yml b/.github/workflows/test-build.yml index c7af73f..12d4503 100644 --- a/.github/workflows/test-build.yml +++ b/.github/workflows/test-build.yml @@ -2,9 +2,7 @@ name: test-build on: push: - branches: [ master ] pull_request: - branches: [ master ] jobs: x86_ubuntu: diff --git a/org/qmckl_ao.org b/org/qmckl_ao.org index 8dd1067..8289aa4 100644 --- a/org/qmckl_ao.org +++ b/org/qmckl_ao.org @@ -2634,9 +2634,10 @@ qmckl_exit_code qmckl_finalize_basis(qmckl_context context) { } } - rc = QMCKL_SUCCESS; #ifdef HAVE_HPC rc = qmckl_finalize_basis_hpc(context); +#else + rc = QMCKL_SUCCESS; #endif return rc; diff --git a/org/qmckl_blas.org b/org/qmckl_blas.org index 9cd7e18..1cf76e4 100644 --- a/org/qmckl_blas.org +++ b/org/qmckl_blas.org @@ -84,8 +84,8 @@ are not intended to be passed to external codes. #+begin_src c :comments org :tangle (eval h_private_type) :exports none typedef struct qmckl_vector { - int64_t size; double* restrict data; + int64_t size; } qmckl_vector; #+end_src @@ -160,8 +160,8 @@ qmckl_vector_free( qmckl_context context, #+begin_src c :comments org :tangle (eval h_private_type) :exports none typedef struct qmckl_matrix { - int64_t size[2]; double* restrict data; + int64_t size[2]; } qmckl_matrix; #+end_src @@ -245,9 +245,9 @@ qmckl_matrix_free( qmckl_context context, #define QMCKL_TENSOR_ORDER_MAX 16 typedef struct qmckl_tensor { + double* restrict data; int64_t order; int64_t size[QMCKL_TENSOR_ORDER_MAX]; - double* restrict data; } qmckl_tensor; #+end_src diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index ffbf713..6eaad62 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -837,7 +837,7 @@ qmckl_set_jastrow_type_nucl_vector(qmckl_context context, } if (ctx->jastrow.type_nucl_vector != NULL) { - qmckl_exit_code rc = qmckl_free(context, ctx->jastrow.type_nucl_vector); + rc = qmckl_free(context, ctx->jastrow.type_nucl_vector); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_set_type_nucl_vector", @@ -896,7 +896,7 @@ qmckl_set_jastrow_aord_vector(qmckl_context context, } if (ctx->jastrow.aord_vector != NULL) { - qmckl_exit_code rc = qmckl_free(context, ctx->jastrow.aord_vector); + rc = qmckl_free(context, ctx->jastrow.aord_vector); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_set_ord_vector", @@ -959,7 +959,7 @@ qmckl_set_jastrow_bord_vector(qmckl_context context, } if (ctx->jastrow.bord_vector != NULL) { - qmckl_exit_code rc = qmckl_free(context, ctx->jastrow.bord_vector); + rc = qmckl_free(context, ctx->jastrow.bord_vector); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_set_ord_vector", @@ -1029,7 +1029,7 @@ qmckl_set_jastrow_cord_vector(qmckl_context context, } if (ctx->jastrow.cord_vector != NULL) { - qmckl_exit_code rc = qmckl_free(context, ctx->jastrow.cord_vector); + rc = qmckl_free(context, ctx->jastrow.cord_vector); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_set_ord_vector", @@ -1388,12 +1388,11 @@ qmckl_exit_code qmckl_provide_asymp_jasb(qmckl_context context) ctx->jastrow.asymp_jasb = asymp_jasb; } - qmckl_exit_code rc = - qmckl_compute_asymp_jasb(context, - ctx->jastrow.bord_num, - ctx->jastrow.bord_vector, - rescale_factor_kappa_ee, - ctx->jastrow.asymp_jasb); + rc = qmckl_compute_asymp_jasb(context, + ctx->jastrow.bord_num, + ctx->jastrow.bord_vector, + rescale_factor_kappa_ee, + ctx->jastrow.asymp_jasb); if (rc != QMCKL_SUCCESS) { return rc; } @@ -1470,10 +1469,6 @@ qmckl_exit_code qmckl_compute_asymp_jasb ( const double rescale_factor_kappa_ee, double* const asymp_jasb ) { - double kappa_inv, x, asym_one; - - kappa_inv = 1.0 / rescale_factor_kappa_ee; - if (context == QMCKL_NULL_CONTEXT){ return QMCKL_INVALID_CONTEXT; } @@ -1482,14 +1477,15 @@ qmckl_exit_code qmckl_compute_asymp_jasb ( return QMCKL_INVALID_ARG_2; } - asym_one = bord_vector[0] * kappa_inv / (1.0 + bord_vector[1] * kappa_inv); + const double kappa_inv = 1.0 / rescale_factor_kappa_ee; + const double asym_one = bord_vector[0] * kappa_inv / (1.0 + bord_vector[1] * kappa_inv); asymp_jasb[0] = asym_one; asymp_jasb[1] = 0.5 * asym_one; for (int i = 0 ; i <= 1; ++i) { - x = kappa_inv; + double x = kappa_inv; for (int p = 1; p < bord_num; ++p){ - x = x * kappa_inv; + x *= kappa_inv; asymp_jasb[i] = asymp_jasb[i] + bord_vector[p + 1] * x; } } @@ -1672,16 +1668,15 @@ qmckl_exit_code qmckl_provide_factor_ee(qmckl_context context) ctx->jastrow.factor_ee = factor_ee; } - qmckl_exit_code rc = - qmckl_compute_factor_ee(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->electron.up_num, - ctx->jastrow.bord_num, - ctx->jastrow.bord_vector, - ctx->electron.ee_distance_rescaled, - ctx->jastrow.asymp_jasb, - ctx->jastrow.factor_ee); + rc = qmckl_compute_factor_ee(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->electron.up_num, + ctx->jastrow.bord_num, + ctx->jastrow.bord_vector, + ctx->electron.ee_distance_rescaled, + ctx->jastrow.asymp_jasb, + ctx->jastrow.factor_ee); if (rc != QMCKL_SUCCESS) { return rc; } @@ -2014,17 +2009,16 @@ qmckl_exit_code qmckl_provide_factor_ee_deriv_e(qmckl_context context) ctx->jastrow.factor_ee_deriv_e = factor_ee_deriv_e; } - qmckl_exit_code rc = - qmckl_compute_factor_ee_deriv_e(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->electron.up_num, - ctx->jastrow.bord_num, - ctx->jastrow.bord_vector, - ctx->electron.ee_distance_rescaled, - ctx->electron.ee_distance_rescaled_deriv_e, - ctx->jastrow.asymp_jasb, - ctx->jastrow.factor_ee_deriv_e); + rc = qmckl_compute_factor_ee_deriv_e(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->electron.up_num, + ctx->jastrow.bord_num, + ctx->jastrow.bord_vector, + ctx->electron.ee_distance_rescaled, + ctx->electron.ee_distance_rescaled_deriv_e, + ctx->jastrow.asymp_jasb, + ctx->jastrow.factor_ee_deriv_e); if (rc != QMCKL_SUCCESS) { return rc; } @@ -2437,21 +2431,20 @@ qmckl_exit_code qmckl_provide_factor_en(qmckl_context context) ctx->jastrow.factor_en = factor_en; } - qmckl_exit_code rc = - qmckl_compute_factor_en(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->jastrow.type_nucl_num, - ctx->jastrow.type_nucl_vector, - ctx->jastrow.aord_num, - ctx->jastrow.aord_vector, - ctx->electron.en_distance_rescaled, - ctx->jastrow.factor_en); + rc = qmckl_compute_factor_en(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->jastrow.type_nucl_num, + ctx->jastrow.type_nucl_vector, + ctx->jastrow.aord_num, + ctx->jastrow.aord_vector, + ctx->electron.en_distance_rescaled, + ctx->jastrow.factor_en); if (rc != QMCKL_SUCCESS) { return rc; } - + ctx->jastrow.factor_en_date = ctx->date; } @@ -2784,18 +2777,17 @@ qmckl_exit_code qmckl_provide_factor_en_deriv_e(qmckl_context context) ctx->jastrow.factor_en_deriv_e = factor_en_deriv_e; } - qmckl_exit_code rc = - qmckl_compute_factor_en_deriv_e(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->jastrow.type_nucl_num, - ctx->jastrow.type_nucl_vector, - ctx->jastrow.aord_num, - ctx->jastrow.aord_vector, - ctx->electron.en_distance_rescaled, - ctx->electron.en_distance_rescaled_deriv_e, - ctx->jastrow.factor_en_deriv_e); + rc = qmckl_compute_factor_en_deriv_e(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->jastrow.type_nucl_num, + ctx->jastrow.type_nucl_vector, + ctx->jastrow.aord_num, + ctx->jastrow.aord_vector, + ctx->electron.en_distance_rescaled, + ctx->electron.en_distance_rescaled_deriv_e, + ctx->jastrow.factor_en_deriv_e); if (rc != QMCKL_SUCCESS) { return rc; } @@ -3203,14 +3195,13 @@ qmckl_exit_code qmckl_provide_een_rescaled_e(qmckl_context context) ctx->jastrow.een_rescaled_e = een_rescaled_e; } - qmckl_exit_code rc = - qmckl_compute_een_rescaled_e(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->jastrow.cord_num, - ctx->electron.rescale_factor_kappa_ee, - ctx->electron.ee_distance, - ctx->jastrow.een_rescaled_e); + rc = qmckl_compute_een_rescaled_e(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->jastrow.cord_num, + ctx->electron.rescale_factor_kappa_ee, + ctx->electron.ee_distance, + ctx->jastrow.een_rescaled_e); if (rc != QMCKL_SUCCESS) { return rc; } @@ -3537,16 +3528,15 @@ qmckl_exit_code qmckl_provide_een_rescaled_e_deriv_e(qmckl_context context) ctx->jastrow.een_rescaled_e_deriv_e = een_rescaled_e_deriv_e; } - qmckl_exit_code rc = - qmckl_compute_factor_een_rescaled_e_deriv_e(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->jastrow.cord_num, - ctx->electron.rescale_factor_kappa_ee, - ctx->electron.coord_new.data, - ctx->electron.ee_distance, - ctx->jastrow.een_rescaled_e, - ctx->jastrow.een_rescaled_e_deriv_e); + rc = qmckl_compute_factor_een_rescaled_e_deriv_e(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->jastrow.cord_num, + ctx->electron.rescale_factor_kappa_ee, + ctx->electron.coord_new.data, + ctx->electron.ee_distance, + ctx->jastrow.een_rescaled_e, + ctx->jastrow.een_rescaled_e_deriv_e); if (rc != QMCKL_SUCCESS) { return rc; } @@ -3917,15 +3907,14 @@ qmckl_exit_code qmckl_provide_een_rescaled_n(qmckl_context context) ctx->jastrow.een_rescaled_n = een_rescaled_n; } - qmckl_exit_code rc = - qmckl_compute_een_rescaled_n(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->jastrow.cord_num, - ctx->electron.rescale_factor_kappa_en, - ctx->electron.en_distance, - ctx->jastrow.een_rescaled_n); + rc = qmckl_compute_een_rescaled_n(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->jastrow.cord_num, + ctx->electron.rescale_factor_kappa_en, + ctx->electron.en_distance, + ctx->jastrow.een_rescaled_n); if (rc != QMCKL_SUCCESS) { return rc; } @@ -4256,18 +4245,17 @@ qmckl_exit_code qmckl_provide_een_rescaled_n_deriv_e(qmckl_context context) ctx->jastrow.een_rescaled_n_deriv_e = een_rescaled_n_deriv_e; } - qmckl_exit_code rc = - qmckl_compute_factor_een_rescaled_n_deriv_e(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->jastrow.cord_num, - ctx->electron.rescale_factor_kappa_en, - ctx->electron.coord_new.data, - ctx->nucleus.coord.data, - ctx->electron.en_distance, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.een_rescaled_n_deriv_e); + rc = qmckl_compute_factor_een_rescaled_n_deriv_e(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->jastrow.cord_num, + ctx->electron.rescale_factor_kappa_en, + ctx->electron.coord_new.data, + ctx->nucleus.coord.data, + ctx->electron.en_distance, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.een_rescaled_n_deriv_e); if (rc != QMCKL_SUCCESS) { return rc; } @@ -4758,14 +4746,13 @@ qmckl_exit_code qmckl_provide_cord_vect_full(qmckl_context context) ctx->jastrow.cord_vect_full = cord_vect_full; } - qmckl_exit_code rc = - qmckl_compute_cord_vect_full(context, - ctx->nucleus.num, - ctx->jastrow.dim_cord_vect, - ctx->jastrow.type_nucl_num, - ctx->jastrow.type_nucl_vector, - ctx->jastrow.cord_vector, - ctx->jastrow.cord_vect_full); + rc = qmckl_compute_cord_vect_full(context, + ctx->nucleus.num, + ctx->jastrow.dim_cord_vect, + ctx->jastrow.type_nucl_num, + ctx->jastrow.type_nucl_vector, + ctx->jastrow.cord_vector, + ctx->jastrow.cord_vect_full); if (rc != QMCKL_SUCCESS) { return rc; } @@ -4809,11 +4796,10 @@ qmckl_exit_code qmckl_provide_lkpm_combined_index(qmckl_context context) ctx->jastrow.lkpm_combined_index = lkpm_combined_index; } - qmckl_exit_code rc = - qmckl_compute_lkpm_combined_index(context, - ctx->jastrow.cord_num, - ctx->jastrow.dim_cord_vect, - ctx->jastrow.lkpm_combined_index); + rc = qmckl_compute_lkpm_combined_index(context, + ctx->jastrow.cord_num, + ctx->jastrow.dim_cord_vect, + ctx->jastrow.lkpm_combined_index); if (rc != QMCKL_SUCCESS) { return rc; } @@ -4858,15 +4844,14 @@ qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context) ctx->jastrow.tmp_c = tmp_c; } - qmckl_exit_code rc = - qmckl_compute_tmp_c(context, - ctx->jastrow.cord_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->electron.walk_num, - ctx->jastrow.een_rescaled_e, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.tmp_c); + rc = qmckl_compute_tmp_c(context, + ctx->jastrow.cord_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->electron.walk_num, + ctx->jastrow.een_rescaled_e, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.tmp_c); if (rc != QMCKL_SUCCESS) { return rc; } @@ -4899,7 +4884,7 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = (ctx->jastrow.cord_num) * (ctx->jastrow.cord_num + 1) - * 4 * ctx->electron.num * ctx->nucleus.num * ctx->electron.walk_num * sizeof(double); + ,* 4 * ctx->electron.num * ctx->nucleus.num * ctx->electron.walk_num * sizeof(double); double* dtmp_c = (double*) qmckl_malloc(context, mem_info); if (dtmp_c == NULL) { @@ -4911,15 +4896,14 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) ctx->jastrow.dtmp_c = dtmp_c; } - qmckl_exit_code rc = - qmckl_compute_dtmp_c(context, - ctx->jastrow.cord_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->electron.walk_num, - ctx->jastrow.een_rescaled_e_deriv_e, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.dtmp_c); + rc = qmckl_compute_dtmp_c(context, + ctx->jastrow.cord_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->electron.walk_num, + ctx->jastrow.een_rescaled_e_deriv_e, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.dtmp_c); if (rc != QMCKL_SUCCESS) { return rc; } @@ -5943,18 +5927,17 @@ qmckl_exit_code qmckl_provide_factor_een(qmckl_context context) ctx->jastrow.factor_een = factor_een; } - qmckl_exit_code rc = - qmckl_compute_factor_een(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->jastrow.cord_num, - ctx->jastrow.dim_cord_vect, - ctx->jastrow.cord_vect_full, - ctx->jastrow.lkpm_combined_index, - ctx->jastrow.tmp_c, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.factor_een); + rc = qmckl_compute_factor_een(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->jastrow.cord_num, + ctx->jastrow.dim_cord_vect, + ctx->jastrow.cord_vect_full, + ctx->jastrow.lkpm_combined_index, + ctx->jastrow.tmp_c, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.factor_een); if (rc != QMCKL_SUCCESS) { return rc; } @@ -6456,20 +6439,19 @@ qmckl_exit_code qmckl_provide_factor_een_deriv_e(qmckl_context context) ctx->jastrow.factor_een_deriv_e = factor_een_deriv_e; } - qmckl_exit_code rc = - qmckl_compute_factor_een_deriv_e(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->jastrow.cord_num, - ctx->jastrow.dim_cord_vect, - ctx->jastrow.cord_vect_full, - ctx->jastrow.lkpm_combined_index, - ctx->jastrow.tmp_c, - ctx->jastrow.dtmp_c, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.een_rescaled_n_deriv_e, - ctx->jastrow.factor_een_deriv_e); + rc = qmckl_compute_factor_een_deriv_e(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->jastrow.cord_num, + ctx->jastrow.dim_cord_vect, + ctx->jastrow.cord_vect_full, + ctx->jastrow.lkpm_combined_index, + ctx->jastrow.tmp_c, + ctx->jastrow.dtmp_c, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.een_rescaled_n_deriv_e, + ctx->jastrow.factor_een_deriv_e); if (rc != QMCKL_SUCCESS) { return rc; } diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index d920396..0928db6 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -849,13 +849,13 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context, int64_t n0 = nidx-4; n0 = n0 < 0 ? 0 : n0; - for (int64_t n=n0 ; n < nidx ; n+=1) { - const double* restrict ck = coef_normalized_t + idx[n]*mo_num; - const double a1 = av1[n]; - const double a2 = av2[n]; - const double a3 = av3[n]; - const double a4 = av4[n]; - const double a5 = av5[n]; + for (int64_t m=n0 ; m < nidx ; m+=1) { + const double* restrict ck = coef_normalized_t + idx[m]*mo_num; + const double a1 = av1[m]; + const double a2 = av2[m]; + const double a3 = av3[m]; + const double a4 = av4[m]; + const double a5 = av5[m]; #ifdef HAVE_OPENMP #pragma omp simd diff --git a/org/qmckl_sherman_morrison_woodbury.org b/org/qmckl_sherman_morrison_woodbury.org index 598ad32..ae358e8 100644 --- a/org/qmckl_sherman_morrison_woodbury.org +++ b/org/qmckl_sherman_morrison_woodbury.org @@ -965,7 +965,7 @@ qmckl_exit_code qmckl_sherman_morrison_smw32s(const qmckl_context context, rc = qmckl_woodbury_3(context, LDS, Dim, Updates_3block, Updates_index_3block, breakdown, Slater_inv, determinant); if (rc != 0) { // Send the entire block to slagel_splitting uint64_t l = 0; - rc = qmckl_slagel_splitting(LDS, Dim, 3, Updates_3block, Updates_index_3block, + (void) qmckl_slagel_splitting(LDS, Dim, 3, Updates_3block, Updates_index_3block, breakdown, Slater_inv, later_updates + (Dim * later), later_index + later, &l, determinant); later = later + l; } From 586eb928013f34376fc9ac8a4d54b2384fec2977 Mon Sep 17 00:00:00 2001 From: Gianfranco Abrusci Date: Tue, 5 Apr 2022 14:23:20 +0200 Subject: [PATCH 036/111] compute_cord_vect_full done --- org/qmckl_jastrow.org | 123 ++++++++++++++++++++++++++++++++++-------- 1 file changed, 101 insertions(+), 22 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 5d600f6..14e1f1e 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -5055,7 +5055,7 @@ qmckl_exit_code qmckl_compute_dim_cord_vect ( | ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | out | Full list of coefficients | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_cord_vect_full_f( & +integer function qmckl_compute_cord_vect_full_doc_f( & context, nucl_num, dim_cord_vect, type_nucl_num, & type_nucl_vector, cord_vector, cord_vect_full) & result(info) @@ -5098,29 +5098,14 @@ integer function qmckl_compute_cord_vect_full_f( & cord_vect_full(a,1:dim_cord_vect) = cord_vector(type_nucl_vector(a),1:dim_cord_vect) end do -end function qmckl_compute_cord_vect_full_f +end function qmckl_compute_cord_vect_full_doc_f #+end_src - #+CALL: generate_c_header(table=qmckl_factor_cord_vect_full_args,rettyp=get_value("CRetType"),fname=get_value("Name")) - - #+RESULTS: - #+begin_src c :tangle (eval h_func) :comments org - qmckl_exit_code qmckl_compute_cord_vect_full ( - const qmckl_context context, - const int64_t nucl_num, - const int64_t dim_cord_vect, - const int64_t type_nucl_num, - const int64_t* type_nucl_vector, - const double* cord_vector, - double* const cord_vect_full ); - #+end_src - - - #+CALL: generate_c_interface(table=qmckl_factor_cord_vect_full_args,rettyp=get_value("CRetType"),fname=get_value("Name")) + #+CALL: generate_c_interface(table=qmckl_factor_cord_vect_full_args,rettyp=get_value("CRetType"),fname="qmckl_compute_cord_vect_full_doc") #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none - integer(c_int32_t) function qmckl_compute_cord_vect_full & + integer(c_int32_t) function qmckl_compute_cord_vect_full_doc & (context, nucl_num, dim_cord_vect, type_nucl_num, type_nucl_vector, cord_vector, cord_vect_full) & bind(C) result(info) @@ -5135,13 +5120,106 @@ end function qmckl_compute_cord_vect_full_f real (c_double ) , intent(in) :: cord_vector(type_nucl_num,dim_cord_vect) real (c_double ) , intent(out) :: cord_vect_full(nucl_num,dim_cord_vect) - integer(c_int32_t), external :: qmckl_compute_cord_vect_full_f - info = qmckl_compute_cord_vect_full_f & + integer(c_int32_t), external :: qmckl_compute_cord_vect_full_doc_f + info = qmckl_compute_cord_vect_full_doc_f & (context, nucl_num, dim_cord_vect, type_nucl_num, type_nucl_vector, cord_vector, cord_vect_full) - end function qmckl_compute_cord_vect_full + end function qmckl_compute_cord_vect_full_doc #+end_src + #+begin_src c :comments org :tangle (eval c) :noweb yes +qmckl_exit_code qmckl_compute_cord_vect_full_hpc ( + const qmckl_context context, + const int64_t nucl_num, + const int64_t dim_cord_vect, + const int64_t type_nucl_num, + const int64_t* type_nucl_vector, + const double* cord_vector, + double* const cord_vect_full ) { + + if (context == QMCKL_NULL_CONTEXT) { + return QMCKL_INVALID_CONTEXT; + } + + if (nucl_num <= 0) { + return QMCKL_INVALID_ARG_2; + } + + if (type_nucl_num <= 0) { + return QMCKL_INVALID_ARG_4; + } + + if (dim_cord_vect <= 0) { + return QMCKL_INVALID_ARG_5; + } + + for (int i=0; i < dim_cord_vect; ++i) { + for (int a=0; a < nucl_num; ++a){ + cord_vect_full[a + i*nucl_num] = cord_vector[(type_nucl_vector[a]-1)+i*type_nucl_num]; + } + } + + return QMCKL_SUCCESS; + } + #+end_src + + + #+CALL: generate_c_header(table=qmckl_factor_cord_vect_full_args,rettyp=get_value("CRetType"),fname="qmckl_compute_cord_vect_full_doc") + + #+RESULTS: + #+begin_src c :tangle (eval h_func) :comments org + qmckl_exit_code qmckl_compute_cord_vect_full ( + const qmckl_context context, + const int64_t nucl_num, + const int64_t dim_cord_vect, + const int64_t type_nucl_num, + const int64_t* type_nucl_vector, + const double* cord_vector, + double* const cord_vect_full ); + #+end_src + + #+begin_src c :tangle (eval h_private_func) :comments org + qmckl_exit_code qmckl_compute_cord_vect_full_doc ( + const qmckl_context context, + const int64_t nucl_num, + const int64_t dim_cord_vect, + const int64_t type_nucl_num, + const int64_t* type_nucl_vector, + const double* cord_vector, + double* const cord_vect_full ); + #+end_src + + #+begin_src c :tangle (eval h_private_func) :comments org + qmckl_exit_code qmckl_compute_cord_vect_full_hpc ( + const qmckl_context context, + const int64_t nucl_num, + const int64_t dim_cord_vect, + const int64_t type_nucl_num, + const int64_t* type_nucl_vector, + const double* cord_vector, + double* const cord_vect_full ); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes +qmckl_exit_code qmckl_compute_cord_vect_full ( + const qmckl_context context, + const int64_t nucl_num, + const int64_t dim_cord_vect, + const int64_t type_nucl_num, + const int64_t* type_nucl_vector, + const double* cord_vector, + double* const cord_vect_full ) { + + #ifdef HAVE_HPC + return qmckl_compute_cord_vect_full_hpc(context, nucl_num, dim_cord_vect, type_nucl_num, type_nucl_vector, cord_vector, cord_vect_full); + #else + return qmckl_compute_cord_vect_full_doc(context, nucl_num, dim_cord_vect, type_nucl_num, type_nucl_vector, cord_vector, cord_vect_full); + #endif + } + #+end_src + + + *** Compute lkpm_combined_index :PROPERTIES: :Name: qmckl_compute_lkpm_combined_index @@ -6339,6 +6417,7 @@ double factor_een[walk_num]; rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]),walk_num); assert(fabs(factor_een[0] + 0.37407972141304213) < 1e-12); +return QMCKL_SUCCESS; #+end_src ** Electron-electron-nucleus Jastrow \(f_{een}\) derivative From eb71a752f5bfc8a3afa04d0f0995078163bd35c0 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aur=C3=A9lien=20Delval?= Date: Tue, 5 Apr 2022 14:28:35 +0200 Subject: [PATCH 037/111] Fixed naive GPU kernels and ignored variable issue --- org/ao_grid.f90 | 114 -------------------------- org/qmckl_jastrow.org | 186 +++++++++++++++++++++++++++--------------- 2 files changed, 120 insertions(+), 180 deletions(-) delete mode 100644 org/ao_grid.f90 diff --git a/org/ao_grid.f90 b/org/ao_grid.f90 deleted file mode 100644 index 685313f..0000000 --- a/org/ao_grid.f90 +++ /dev/null @@ -1,114 +0,0 @@ -subroutine qmckl_check_error(rc, message) - use qmckl - implicit none - integer(qmckl_exit_code), intent(in) :: rc - character(len=*) , intent(in) :: message - character(len=128) :: str_buffer - if (rc /= QMCKL_SUCCESS) then - print *, message - call qmckl_string_of_error(rc, str_buffer) - print *, str_buffer - call exit(rc) - end if -end subroutine qmckl_check_error - -program ao_grid - use qmckl - implicit none - - integer(qmckl_context) :: qmckl_ctx ! QMCkl context - integer(qmckl_exit_code) :: rc ! Exit code of QMCkl functions - - character(len=128) :: trexio_filename - character(len=128) :: str_buffer - integer :: ao_id - integer :: point_num_x - - integer(c_int64_t) :: nucl_num - double precision, allocatable :: nucl_coord(:,:) - - integer(c_int64_t) :: point_num - integer(c_int64_t) :: ao_num - integer(c_int64_t) :: ipoint, i, j, k - double precision :: x, y, z, dr(3) - double precision :: rmin(3), rmax(3) - double precision, allocatable :: points(:,:) - double precision, allocatable :: ao_vgl(:,:,:) - -if (iargc() /= 3) then - print *, 'Syntax: ao_grid ' - call exit(-1) -end if -call getarg(1, trexio_filename) -call getarg(2, str_buffer) -read(str_buffer, *) ao_id -call getarg(3, str_buffer) -read(str_buffer, *) point_num_x - -if (point_num_x < 0 .or. point_num_x > 300) then - print *, 'Error: 0 < point_num < 300' - call exit(-1) -end if - -qmckl_ctx = qmckl_context_create() -rc = qmckl_trexio_read(qmckl_ctx, trexio_filename, 1_8*len(trim(trexio_filename))) -call qmckl_check_error(rc, 'Read TREXIO') - -rc = qmckl_get_ao_basis_ao_num(qmckl_ctx, ao_num) -call qmckl_check_error(rc, 'Getting ao_num') - -if (ao_id < 0 .or. ao_id > ao_num) then - print *, 'Error: 0 < ao_id < ', ao_num - call exit(-1) -end if - -rc = qmckl_get_nucleus_num(qmckl_ctx, nucl_num) -call qmckl_check_error(rc, 'Get nucleus num') - -allocate( nucl_coord(3, nucl_num) ) -rc = qmckl_get_nucleus_coord(qmckl_ctx, 'N', nucl_coord, 3_8*nucl_num) -call qmckl_check_error(rc, 'Get nucleus coord') - -rmin(1) = minval( nucl_coord(1,:) ) - 5.d0 -rmin(2) = minval( nucl_coord(2,:) ) - 5.d0 -rmin(3) = minval( nucl_coord(3,:) ) - 5.d0 - -rmax(1) = maxval( nucl_coord(1,:) ) + 5.d0 -rmax(2) = maxval( nucl_coord(2,:) ) + 5.d0 -rmax(3) = maxval( nucl_coord(3,:) ) + 5.d0 - -dr(1:3) = (rmax(1:3) - rmin(1:3)) / dble(point_num_x-1) - -point_num = point_num_x**3 -allocate( points(point_num, 3) ) -ipoint=0 -z = rmin(3) -do k=1,point_num_x - y = rmin(2) - do j=1,point_num_x - x = rmin(1) - do i=1,point_num_x - ipoint = ipoint+1 - points(ipoint,1) = x - points(ipoint,2) = y - points(ipoint,3) = z - x = x + dr(1) - end do - y = y + dr(2) - end do - z = z + dr(3) -end do - -rc = qmckl_set_point(qmckl_ctx, 'T', points, point_num) -call qmckl_check_error(rc, 'Setting points') - -allocate( ao_vgl(ao_num, 5, point_num) ) -rc = qmckl_get_ao_basis_ao_vgl(qmckl_ctx, ao_vgl, ao_num*5_8*point_num) -call qmckl_check_error(rc, 'Setting points') - -do ipoint=1, point_num - print '(3(F16.10,X),E20.10)', points(ipoint, 1:3), ao_vgl(ao_id,1,ipoint) -end do - -deallocate( nucl_coord, points, ao_vgl ) -end program ao_grid diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 46bb5da..e69088c 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -4889,57 +4889,65 @@ qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context) } ctx->jastrow.tmp_c = tmp_c; } + /* Choose the correct compute function (depending on offload type) */ - bool default_compute = true; + switch(ctx->jastrow.offload_type) { + case OFFLOAD_OPENACC: + #ifdef HAVE_OPENACC_OFFLOAD + rc = + qmckl_compute_tmp_c_acc_offload(context, + ctx->jastrow.cord_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->electron.walk_num, + ctx->jastrow.een_rescaled_e, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.tmp_c); + #elif + rc = qmckl_compute_tmp_c(context, + ctx->jastrow.cord_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->electron.walk_num, + ctx->jastrow.een_rescaled_e, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.tmp_c); - #ifdef HAVE_OPENACC_OFFLOAD - if(ctx->jastrow.offload_type == OFFLOAD_OPENACC) { - qmckl_exit_code rc = - qmckl_compute_tmp_c_acc_offload(context, - ctx->jastrow.cord_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->electron.walk_num, - ctx->jastrow.een_rescaled_e, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.tmp_c); - default_compute = false; - if (rc != QMCKL_SUCCESS) { - return rc; - } + #endif + break; + case OFFLOAD_CUBLAS: + #ifdef HAVE_CUBLAS_OFFLOAD + rc = + qmckl_compute_tmp_c_cublas_offload(context, + ctx->jastrow.cord_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->electron.walk_num, + ctx->jastrow.een_rescaled_e, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.tmp_c); + #elif + rc = qmckl_compute_tmp_c(context, + ctx->jastrow.cord_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->electron.walk_num, + ctx->jastrow.een_rescaled_e, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.tmp_c); + #endif + break; + default: + rc = qmckl_compute_tmp_c(context, + ctx->jastrow.cord_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->electron.walk_num, + ctx->jastrow.een_rescaled_e, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.tmp_c); + break; } - #endif - - #ifdef HAVE_CUBLAS_OFFLOAD - if(ctx->jastrow.offload_type == OFFLOAD_CUBLAS) { - qmckl_exit_code rc = - qmckl_compute_tmp_c_cublas_offload(context, - ctx->jastrow.cord_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->electron.walk_num, - ctx->jastrow.een_rescaled_e, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.tmp_c); - default_compute = false; - if (rc != QMCKL_SUCCESS) { - return rc; - } - } - #endif - - rc = qmckl_compute_tmp_c(context, - ctx->jastrow.cord_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->electron.walk_num, - ctx->jastrow.een_rescaled_e, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.tmp_c); - if (rc != QMCKL_SUCCESS) { - return rc; - } - ctx->jastrow.tmp_c_date = ctx->date; } @@ -4980,15 +4988,61 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) ctx->jastrow.dtmp_c = dtmp_c; } + switch(ctx->jastrow.offload_type) { + case OFFLOAD_OPENACC: + #ifdef HAVE_OPENACC_OFFLOAD + rc = qmckl_compute_dtmp_c_acc_offload(context, + ctx->jastrow.cord_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->electron.walk_num, + ctx->jastrow.een_rescaled_e_deriv_e, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.dtmp_c); + #elif + rc = qmckl_compute_dtmp_c(context, + ctx->jastrow.cord_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->electron.walk_num, + ctx->jastrow.een_rescaled_e_deriv_e, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.dtmp_c); + #endif + break; + case OFFLOAD_CUBLAS: + #ifdef HAVE_CUBLAS_OFFLOAD + rc = qmckl_compute_dtmp_c_acc_offload(context, + ctx->jastrow.cord_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->electron.walk_num, + ctx->jastrow.een_rescaled_e_deriv_e, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.dtmp_c); + #elif + rc = qmckl_compute_dtmp_c(context, + ctx->jastrow.cord_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->electron.walk_num, + ctx->jastrow.een_rescaled_e_deriv_e, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.dtmp_c); + #endif + break; + default: + rc = qmckl_compute_dtmp_c(context, + ctx->jastrow.cord_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->electron.walk_num, + ctx->jastrow.een_rescaled_e_deriv_e, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.dtmp_c); + break; + } - rc = qmckl_compute_dtmp_c(context, - ctx->jastrow.cord_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->electron.walk_num, - ctx->jastrow.een_rescaled_e_deriv_e, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.dtmp_c); if (rc != QMCKL_SUCCESS) { return rc; } @@ -5617,7 +5671,6 @@ qmckl_exit_code qmckl_compute_tmp_c_acc_offload ( const double* een_rescaled_n, double* const tmp_c ) { - if (context == QMCKL_NULL_CONTEXT) { return QMCKL_INVALID_CONTEXT; } @@ -5649,8 +5702,8 @@ qmckl_exit_code qmckl_compute_tmp_c_acc_offload ( int stride_j_n = stride_k_n * nucl_num; int stride_nw_n = stride_j_n * (cord_num+1); - //#pragma acc parallel - //#pragma acc loop independent gang worker vector collapse(5) + #pragma acc parallel + #pragma acc loop independent gang worker vector collapse(5) for (int nw=0; nw < walk_num; ++nw) { for (int i=0; i Date: Tue, 5 Apr 2022 14:37:57 +0200 Subject: [PATCH 038/111] Fix preprocessor else and remove old cuBLAS interface --- org/qmckl_blas.org | 92 ------------------------------------------- org/qmckl_jastrow.org | 8 ++-- 2 files changed, 4 insertions(+), 96 deletions(-) diff --git a/org/qmckl_blas.org b/org/qmckl_blas.org index 4f83705..1cf76e4 100644 --- a/org/qmckl_blas.org +++ b/org/qmckl_blas.org @@ -2288,98 +2288,6 @@ qmckl_transpose (qmckl_context context, #+end_src -* cuBLAS interface (optional) -We propose a cuBLAS version of some QMCkl kernels. However, because cuBLAS is written in C, we need to define a Fortran interface for it. We start by defining functions to manage the cuBLAS handle structure from Fortran, before writing interfaces for the specific cuBLAS functions we are interested in. - -TODO These are the C functions that are supposed to be called from Fortran. We still need to write the interfaces themselves. - -#+begin_src c :tangle (eval h_private_func) :comments org -#ifdef HAVE_CUBLAS_OFFLOAD -#include -#endif -#+end_src - -#+begin_src c :tangle (eval h_private_func) :comments org -#ifdef HAVE_CUBLAS_OFFLOAD -cublasHandle_t* get_cublas_handle_interfaced(); -#endif -#+end_src - -#+begin_src c :comments org :tangle (eval c) :exports none -#ifdef HAVE_CUBLAS_OFFLOAD -cublasHandle_t* get_cublas_handle_interfaced() { - cublasHandle_t* handle = malloc(sizeof(cublasHandle_t)); - - cublasStatus_t status = cublasCreate(handle); - if (status != CUBLAS_STATUS_SUCCESS){ - fprintf(stderr, "Error while initializing cuBLAS\n"); - exit(1); - } - - return handle; -} -#endif -#+end_src - -#+begin_src c :tangle (eval h_private_func) :comments org -#ifdef HAVE_CUBLAS_OFFLOAD -void destroy_cublas_handle_interfaced(cublasHandle_t* handle); -#endif -#+end_src - -#+begin_src c :comments org :tangle (eval c) :exports none -#ifdef HAVE_CUBLAS_OFFLOAD -void destroy_cublas_handle_interfaced(cublasHandle_t* handle) { - if(handle != NULL) { - free(handle); - } -} -#endif -#+end_src - -** DGEMM - -#+begin_src c :tangle (eval h_private_func) :comments org -#ifdef HAVE_CUBLAS_OFFLOAD -cublasStatus_t cublasDgemm_f( - cublasHandle_t* handle, - cublasOperation_t* transa, cublasOperation_t* transb, - int* m, int* n, int* k, - const double* alpha, - const double*A, int* lda, - const double* B, int* ldb, - const double* beta, - double*C, int* ldc -); -#endif -#+end_src - -#+begin_src c :comments org :tangle (eval c) :exports none - -#ifdef HAVE_CUBLAS_OFFLOAD -cublasStatus_t cublasDgemm_f( - cublasHandle_t* handle, - cublasOperation_t* transa, cublasOperation_t* transb, - int* m, int* n, int* k, - const double* alpha, - const double*A, int* lda, - const double* B, int* ldb, - const double* beta, - double*C, int* ldc -) { - return cublasDgemm_f( - handle, - transa, transb, - m, n, k, - alpha, A, lda, B,ldb, - beta, C, ldc - ); -} -#endif -#+end_src - - - * End of files :noexport: diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index e69088c..970feb7 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -4903,7 +4903,7 @@ qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context) ctx->jastrow.een_rescaled_e, ctx->jastrow.een_rescaled_n, ctx->jastrow.tmp_c); - #elif + #else rc = qmckl_compute_tmp_c(context, ctx->jastrow.cord_num, ctx->electron.num, @@ -4926,7 +4926,7 @@ qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context) ctx->jastrow.een_rescaled_e, ctx->jastrow.een_rescaled_n, ctx->jastrow.tmp_c); - #elif + #else rc = qmckl_compute_tmp_c(context, ctx->jastrow.cord_num, ctx->electron.num, @@ -4999,7 +4999,7 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) ctx->jastrow.een_rescaled_e_deriv_e, ctx->jastrow.een_rescaled_n, ctx->jastrow.dtmp_c); - #elif + #else rc = qmckl_compute_dtmp_c(context, ctx->jastrow.cord_num, ctx->electron.num, @@ -5020,7 +5020,7 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) ctx->jastrow.een_rescaled_e_deriv_e, ctx->jastrow.een_rescaled_n, ctx->jastrow.dtmp_c); - #elif + #else rc = qmckl_compute_dtmp_c(context, ctx->jastrow.cord_num, ctx->electron.num, From 63c7f8ea72d4c9c14e4c97f28edf64d883d9a9d3 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aur=C3=A9lien=20Delval?= Date: Tue, 5 Apr 2022 16:29:52 +0200 Subject: [PATCH 039/111] Replace placeholder cuBLAS kernels with new C HPC implementation --- org/qmckl_jastrow.org | 110 +++++++++++++++++++++--------------------- 1 file changed, 56 insertions(+), 54 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 970feb7..c602d84 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -5783,17 +5783,6 @@ qmckl_exit_code qmckl_compute_tmp_c_cublas_offload ( const double* een_rescaled_n, double* const tmp_c ) { - qmckl_exit_code info; - int i, j, a, l, kk, p, lmax, nw; - char TransA, TransB; - double alpha, beta; - int M, N, K, LDA, LDB, LDC; - - TransA = 'N'; - TransB = 'N'; - alpha = 1.0; - beta = 0.0; - if (context == QMCKL_NULL_CONTEXT) { return QMCKL_INVALID_CONTEXT; } @@ -5810,29 +5799,40 @@ qmckl_exit_code qmckl_compute_tmp_c_cublas_offload ( return QMCKL_INVALID_ARG_4; } - M = elec_num; - N = nucl_num*(cord_num + 1); - K = elec_num; + if (walk_num <= 0) { + return QMCKL_INVALID_ARG_5; + } - LDA = sizeof(een_rescaled_e)/sizeof(double); - LDB = sizeof(een_rescaled_n)/sizeof(double); - LDC = sizeof(tmp_c)/sizeof(double); + qmckl_exit_code info = QMCKL_SUCCESS; - // TODO Replace with cuBLAS calls - for (int nw=0; nw < walk_num; ++nw) { - for (int i=0; i Date: Tue, 5 Apr 2022 16:52:35 +0200 Subject: [PATCH 040/111] Fix info --- org/qmckl_mo.org | 1 + 1 file changed, 1 insertion(+) diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index 0928db6..5010283 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -655,6 +655,7 @@ integer function qmckl_compute_mo_basis_mo_vgl_doc_f(context, & end if end do end do + info = QMCKL_SUCCESS end function qmckl_compute_mo_basis_mo_vgl_doc_f #+end_src From 0489831e18118b9d9888058729fa59302465bc86 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 5 Apr 2022 17:06:29 +0200 Subject: [PATCH 041/111] Simplified configure --- configure.ac | 50 ++++++++++++++++++++++++++++---------------------- 1 file changed, 28 insertions(+), 22 deletions(-) diff --git a/configure.ac b/configure.ac index ffa8f99..474442e 100644 --- a/configure.ac +++ b/configure.ac @@ -137,10 +137,10 @@ case "$with_chameleon" in [PKG_CFLAGS="$PKG_CFLAGS $LIBCHAMELEON_CFLAGS" PKG_LIBS="$PKG_LIBS $LIBCHAMELEON_LIBS"] ,[ - + ## something went wrong. ## try to find the package without pkg-config - + ## check that the library is actually new enough. ## by testing for a 1.0.0+ function which we use AC_CHECK_LIB(chameleon,CHAMELEON_finalize,[LIBCHAMELEON_LIBS="-lchameleon"]) @@ -205,18 +205,11 @@ case $FC in ;; *nvfortran*) - FCFLAGS="$FCFLAGS -fPIC -Mnomain -mp -target=gpu" + FCFLAGS="$FCFLAGS -fPIC -Mnomain" ;; esac -case $CC in - - *nvc*) - CFLAGS="$CFLAGS -fPIC -mp -target=gpu" - ;; -esac - # Options. AC_ARG_ENABLE(hpc, [AS_HELP_STRING([--enable-hpc],[Use HPC-optimized functions])], HAVE_HPC=$enableval, HAVE_HPC=no) @@ -243,25 +236,38 @@ fi ## Enable GPU offloading # OpenACC offloading -AC_ARG_ENABLE(openacc-offload, [AS_HELP_STRING([--openacc-offload],[Use OpenACC-offloaded functions])], HAVE_OPENACC_OFFLOAD=$enableval, HAVE_OPENACC_OFFLOAD=no) +AC_ARG_ENABLE(enable-openacc, [AS_HELP_STRING([--enable-openacc],[Use OpenACC-offloaded functions])], HAVE_OPENACC_OFFLOAD=$enableval, HAVE_OPENACC_OFFLOAD=no) AS_IF([test "$HAVE_OPENACC_OFFLOAD" = "yes"], [ - AC_DEFINE([HAVE_OPENACC_OFFLOAD], [1], [If defined, activate OpenACC-offloaded routines]) - CFLAGS="$OFFLOAD_FLAGS $OFFLOAD_CFLAGS $CFLAGS" - FCFLAGS="$OFFLOAD_FLAGS $OFFLOAD_FCFLAGS -DHAVE_OPENACC_OFFLOAD $FCFLAGS" + AC_DEFINE([HAVE_OPENACC_OFFLOAD], [1], [If defined, activate OpenACC-offloaded routines]) + case $CC in + + *gcc*) + CFLAGS="$CFLAGS -fPIC -fopenacc" + ;; + *nvc*) + CFLAGS="$CFLAGS -fPIC -mp -target=gpu" + ;; + esac + + CFLAGS="$CFLAGS" +# FCFLAGS="$OFFLOAD_FLAGS $OFFLOAD_FCFLAGS -DHAVE_OPENACC_OFFLOAD $FCFLAGS" ]) # cuBLAS offloading -AC_ARG_ENABLE(cublas-offload, [AS_HELP_STRING([--cublas-offload],[Use cuBLAS-offloaded functions])], HAVE_CUBLAS_OFFLOAD=$enableval, HAVE_CUBLAS_OFFLOAD=no) +AC_ARG_ENABLE(enable-cublas, [AS_HELP_STRING([--enable-cublas],[Use cuBLAS-offloaded functions])], HAVE_CUBLAS_OFFLOAD=$enableval, HAVE_CUBLAS_OFFLOAD=no) AS_IF([test "$HAVE_CUBLAS_OFFLOAD" = "yes"], [ - AC_DEFINE([HAVE_CUBLAS_OFFLOAD], [1], [If defined, activate cuBLAS-offloaded routines]) - FCFLAGS="-DHAVE_CUBLAS_OFFLOAD" + AC_DEFINE([HAVE_CUBLAS_OFFLOAD], [1], [If defined, activate cuBLAS-offloaded routines]) + case $CC in + + *gcc*) + CFLAGS="$CFLAGS -fPIC -fopenacc" + ;; + *nvc*) + CFLAGS="$CFLAGS -fPIC -mp -target=gpu" + ;; + esac ]) -# General offload -AS_IF([test "$HAVE_OPENACC_OFFLOAD" = "yes" || test "$HAVE_CUBLAS_OFFLOAD" = "yes"], [ - CFLAGS="$OFFLOAD_FLAGS $OFFLOAD_CFLAGS $CFLAGS" - FCFLAGS="$OFFLOAD_FLAGS $OFFLOAD_FCFLAGS $FCFLAGS" -]) ## From 08f01ece894837da3328f7c352beca1399ebf8ad Mon Sep 17 00:00:00 2001 From: 2323 Date: Tue, 5 Apr 2022 17:57:56 +0200 Subject: [PATCH 042/111] Fix configure --- configure.ac | 24 ++++++++++++++++-------- 1 file changed, 16 insertions(+), 8 deletions(-) diff --git a/configure.ac b/configure.ac index 474442e..8013725 100644 --- a/configure.ac +++ b/configure.ac @@ -210,6 +210,16 @@ case $FC in esac +case $CC in + + *gcc*) + CFLAGS="$CFLAGS -fPIC" + ;; + *nvc*) + CFLAGS="$CFLAGS -fPIC" + ;; +esac + # Options. AC_ARG_ENABLE(hpc, [AS_HELP_STRING([--enable-hpc],[Use HPC-optimized functions])], HAVE_HPC=$enableval, HAVE_HPC=no) @@ -236,34 +246,32 @@ fi ## Enable GPU offloading # OpenACC offloading -AC_ARG_ENABLE(enable-openacc, [AS_HELP_STRING([--enable-openacc],[Use OpenACC-offloaded functions])], HAVE_OPENACC_OFFLOAD=$enableval, HAVE_OPENACC_OFFLOAD=no) +AC_ARG_ENABLE(openacc, [AS_HELP_STRING([--enable-openacc],[Use OpenACC-offloaded functions])], HAVE_OPENACC_OFFLOAD=$enableval, HAVE_OPENACC_OFFLOAD=no) AS_IF([test "$HAVE_OPENACC_OFFLOAD" = "yes"], [ AC_DEFINE([HAVE_OPENACC_OFFLOAD], [1], [If defined, activate OpenACC-offloaded routines]) case $CC in *gcc*) - CFLAGS="$CFLAGS -fPIC -fopenacc" + CFLAGS="$CFLAGS -fopenacc" ;; *nvc*) - CFLAGS="$CFLAGS -fPIC -mp -target=gpu" + CFLAGS="$CFLAGS -mp -target=gpu" ;; esac - CFLAGS="$CFLAGS" -# FCFLAGS="$OFFLOAD_FLAGS $OFFLOAD_FCFLAGS -DHAVE_OPENACC_OFFLOAD $FCFLAGS" ]) # cuBLAS offloading -AC_ARG_ENABLE(enable-cublas, [AS_HELP_STRING([--enable-cublas],[Use cuBLAS-offloaded functions])], HAVE_CUBLAS_OFFLOAD=$enableval, HAVE_CUBLAS_OFFLOAD=no) +AC_ARG_ENABLE(cublas, [AS_HELP_STRING([--enable-cublas],[Use cuBLAS-offloaded functions])], HAVE_CUBLAS_OFFLOAD=$enableval, HAVE_CUBLAS_OFFLOAD=no) AS_IF([test "$HAVE_CUBLAS_OFFLOAD" = "yes"], [ AC_DEFINE([HAVE_CUBLAS_OFFLOAD], [1], [If defined, activate cuBLAS-offloaded routines]) case $CC in *gcc*) - CFLAGS="$CFLAGS -fPIC -fopenacc" + CFLAGS="$CFLAGS -fopenacc" ;; *nvc*) - CFLAGS="$CFLAGS -fPIC -mp -target=gpu" + CFLAGS="$CFLAGS -mp -target=gpu" ;; esac ]) From f02e761b7939888220328220c4ad398c777f7c24 Mon Sep 17 00:00:00 2001 From: 2323 Date: Tue, 5 Apr 2022 19:31:11 +0200 Subject: [PATCH 043/111] Fixed configure.ac for GPUs --- configure.ac | 24 ++++++++++++++++++++++-- 1 file changed, 22 insertions(+), 2 deletions(-) diff --git a/configure.ac b/configure.ac index 8013725..38df570 100644 --- a/configure.ac +++ b/configure.ac @@ -255,7 +255,17 @@ AS_IF([test "$HAVE_OPENACC_OFFLOAD" = "yes"], [ CFLAGS="$CFLAGS -fopenacc" ;; *nvc*) - CFLAGS="$CFLAGS -mp -target=gpu" + CFLAGS="$CFLAGS -acc -mp -target=gpu" + ;; + esac + + case $FC in + + *gfortran*) + FCFLAGS="$FCFLAGS -fopenacc" + ;; + *nvfortran*) + FCFLAGS="$FCFLAGS -acc -mp -target=gpu" ;; esac @@ -271,7 +281,17 @@ AS_IF([test "$HAVE_CUBLAS_OFFLOAD" = "yes"], [ CFLAGS="$CFLAGS -fopenacc" ;; *nvc*) - CFLAGS="$CFLAGS -mp -target=gpu" + CFLAGS="$CFLAGS -acc -mp -target=gpu" + ;; + esac + + case $FC in + + *gfortran*) + FCFLAGS="$FCFLAGS -fopenacc" + ;; + *nvfortran*) + FCFLAGS="$FCFLAGS -acc -mp -target=gpu" ;; esac ]) From 72fad819bf35cdf96a96b9d6ffc0880c570d014f Mon Sep 17 00:00:00 2001 From: 2323 Date: Wed, 6 Apr 2022 10:03:56 +0200 Subject: [PATCH 044/111] Fix flags --- configure.ac | 9 +++++---- org/qmckl_jastrow.org | 2 +- 2 files changed, 6 insertions(+), 5 deletions(-) diff --git a/configure.ac b/configure.ac index 38df570..835f3f9 100644 --- a/configure.ac +++ b/configure.ac @@ -93,6 +93,7 @@ AC_PROG_F77 m4_version_prereq([2.70],[], [AC_PROG_CC_C99]) AS_IF([test "$ac_cv_prog_cc_c99" = "no"], [AC_MSG_ERROR([The compiler does not support C99])]) AC_PROG_CC_C_O +AM_PROG_CC_C_O AC_PROG_FC AC_PROG_FC_C_O AC_FC_PP_DEFINE @@ -255,7 +256,7 @@ AS_IF([test "$HAVE_OPENACC_OFFLOAD" = "yes"], [ CFLAGS="$CFLAGS -fopenacc" ;; *nvc*) - CFLAGS="$CFLAGS -acc -mp -target=gpu" + CFLAGS="$CFLAGS -acc" ;; esac @@ -265,7 +266,7 @@ AS_IF([test "$HAVE_OPENACC_OFFLOAD" = "yes"], [ FCFLAGS="$FCFLAGS -fopenacc" ;; *nvfortran*) - FCFLAGS="$FCFLAGS -acc -mp -target=gpu" + FCFLAGS="$FCFLAGS -acc" ;; esac @@ -281,7 +282,7 @@ AS_IF([test "$HAVE_CUBLAS_OFFLOAD" = "yes"], [ CFLAGS="$CFLAGS -fopenacc" ;; *nvc*) - CFLAGS="$CFLAGS -acc -mp -target=gpu" + CFLAGS="$CFLAGS -acc" ;; esac @@ -291,7 +292,7 @@ AS_IF([test "$HAVE_CUBLAS_OFFLOAD" = "yes"], [ FCFLAGS="$FCFLAGS -fopenacc" ;; *nvfortran*) - FCFLAGS="$FCFLAGS -acc -mp -target=gpu" + FCFLAGS="$FCFLAGS -acc" ;; esac ]) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index c602d84..017e372 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -737,7 +737,7 @@ qmckl_exit_code qmckl_get_jastrow_offload_type (const qmckl_context context, qmc "offload_type is a null pointer"); } - qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; + qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); int32_t mask = 1 << 0; From 0966e1e2b1f38082419b00d760131579de40bfc4 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 6 Apr 2022 10:42:00 +0200 Subject: [PATCH 045/111] Fix OpenACC --- org/qmckl_jastrow.org | 1060 +++++++++++++++++++++-------------------- 1 file changed, 540 insertions(+), 520 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 017e372..7b5bcee 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -1509,11 +1509,11 @@ end function qmckl_compute_asymp_jasb_f #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_asymp_jasb ( - const qmckl_context context, - const int64_t bord_num, - const double* bord_vector, - const double rescale_factor_kappa_ee, - double* const asymp_jasb ) { + const qmckl_context context, + const int64_t bord_num, + const double* bord_vector, + const double rescale_factor_kappa_ee, + double* const asymp_jasb ) { if (context == QMCKL_NULL_CONTEXT){ return QMCKL_INVALID_CONTEXT; @@ -1545,11 +1545,11 @@ qmckl_exit_code qmckl_compute_asymp_jasb ( #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_asymp_jasb ( - const qmckl_context context, - const int64_t bord_num, - const double* bord_vector, - const double rescale_factor_kappa_ee, - double* const asymp_jasb ); + const qmckl_context context, + const int64_t bord_num, + const double* bord_vector, + const double rescale_factor_kappa_ee, + double* const asymp_jasb ); #+end_src @@ -1827,15 +1827,15 @@ end function qmckl_compute_factor_ee_f #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_factor_ee ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t up_num, - const int64_t bord_num, - const double* bord_vector, - const double* ee_distance_rescaled, - const double* asymp_jasb, - double* const factor_ee ) { + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t up_num, + const int64_t bord_num, + const double* bord_vector, + const double* ee_distance_rescaled, + const double* asymp_jasb, + double* const factor_ee ) { int ipar; // can we use a smaller integer? double x, x1, spin_fact, power_ser; @@ -1896,15 +1896,15 @@ qmckl_exit_code qmckl_compute_factor_ee ( #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_factor_ee ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t up_num, - const int64_t bord_num, - const double* bord_vector, - const double* ee_distance_rescaled, - const double* asymp_jasb, - double* const factor_ee ); + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t up_num, + const int64_t bord_num, + const double* bord_vector, + const double* ee_distance_rescaled, + const double* asymp_jasb, + double* const factor_ee ); #+end_src @@ -2207,16 +2207,16 @@ end function qmckl_compute_factor_ee_deriv_e_f #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_factor_ee_deriv_e ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t up_num, - const int64_t bord_num, - const double* bord_vector, - const double* ee_distance_rescaled, - const double* ee_distance_rescaled_deriv_e, - const double* asymp_jasb, - double* const factor_ee_deriv_e ); + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t up_num, + const int64_t bord_num, + const double* bord_vector, + const double* ee_distance_rescaled, + const double* ee_distance_rescaled_deriv_e, + const double* asymp_jasb, + double* const factor_ee_deriv_e ); #+end_src @@ -2225,17 +2225,17 @@ end function qmckl_compute_factor_ee_deriv_e_f #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e & - (context, & - walk_num, & - elec_num, & - up_num, & - bord_num, & - bord_vector, & - ee_distance_rescaled, & - ee_distance_rescaled_deriv_e, & - asymp_jasb, & - factor_ee_deriv_e) & - bind(C) result(info) + (context, & + walk_num, & + elec_num, & + up_num, & + bord_num, & + bord_vector, & + ee_distance_rescaled, & + ee_distance_rescaled_deriv_e, & + asymp_jasb, & + factor_ee_deriv_e) & + bind(C) result(info) use, intrinsic :: iso_c_binding implicit none @@ -2253,16 +2253,16 @@ integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e & integer(c_int32_t), external :: qmckl_compute_factor_ee_deriv_e_f info = qmckl_compute_factor_ee_deriv_e_f & - (context, & - walk_num, & - elec_num, & - up_num, & - bord_num, & - bord_vector, & - ee_distance_rescaled, & - ee_distance_rescaled_deriv_e, & - asymp_jasb, & - factor_ee_deriv_e) + (context, & + walk_num, & + elec_num, & + up_num, & + bord_num, & + bord_vector, & + ee_distance_rescaled, & + ee_distance_rescaled_deriv_e, & + asymp_jasb, & + factor_ee_deriv_e) end function qmckl_compute_factor_ee_deriv_e #+end_src @@ -2593,16 +2593,16 @@ end function qmckl_compute_factor_en_f #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_factor_en ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t type_nucl_num, - const int64_t* type_nucl_vector, - const int64_t aord_num, - const double* aord_vector, - const double* en_distance_rescaled, - double* const factor_en ) { + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t type_nucl_num, + const int64_t* type_nucl_vector, + const int64_t aord_num, + const double* aord_vector, + const double* en_distance_rescaled, + double* const factor_en ) { double x, x1, power_ser; @@ -2681,16 +2681,16 @@ qmckl_exit_code qmckl_compute_factor_en ( #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_factor_en ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t type_nucl_num, - const int64_t* type_nucl_vector, - const int64_t aord_num, - const double* aord_vector, - const double* en_distance_rescaled, - double* const factor_en ); + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t type_nucl_num, + const int64_t* type_nucl_vector, + const int64_t aord_num, + const double* aord_vector, + const double* en_distance_rescaled, + double* const factor_en ); #+end_src @@ -2975,17 +2975,17 @@ end function qmckl_compute_factor_en_deriv_e_f #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_factor_en_deriv_e ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t type_nucl_num, - const int64_t* type_nucl_vector, - const int64_t aord_num, - const double* aord_vector, - const double* en_distance_rescaled, - const double* en_distance_rescaled_deriv_e, - double* const factor_en_deriv_e ); + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t type_nucl_num, + const int64_t* type_nucl_vector, + const int64_t aord_num, + const double* aord_vector, + const double* en_distance_rescaled, + const double* en_distance_rescaled_deriv_e, + double* const factor_en_deriv_e ); #+end_src @@ -2994,18 +2994,18 @@ end function qmckl_compute_factor_en_deriv_e_f #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_factor_en_deriv_e & - (context, & - walk_num, & - elec_num, & - nucl_num, & - type_nucl_num, & - type_nucl_vector, & - aord_num, & - aord_vector, & - en_distance_rescaled, & - en_distance_rescaled_deriv_e, & - factor_en_deriv_e) & - bind(C) result(info) + (context, & + walk_num, & + elec_num, & + nucl_num, & + type_nucl_num, & + type_nucl_vector, & + aord_num, & + aord_vector, & + en_distance_rescaled, & + en_distance_rescaled_deriv_e, & + factor_en_deriv_e) & + bind(C) result(info) use, intrinsic :: iso_c_binding implicit none @@ -3024,17 +3024,17 @@ end function qmckl_compute_factor_en_deriv_e_f integer(c_int32_t), external :: qmckl_compute_factor_en_deriv_e_f info = qmckl_compute_factor_en_deriv_e_f & - (context, & - walk_num, & - elec_num, & - nucl_num, & - type_nucl_num, & - type_nucl_vector, & - aord_num, & - aord_vector, & - en_distance_rescaled, & - en_distance_rescaled_deriv_e, & - factor_en_deriv_e) + (context, & + walk_num, & + elec_num, & + nucl_num, & + type_nucl_num, & + type_nucl_vector, & + aord_num, & + aord_vector, & + en_distance_rescaled, & + en_distance_rescaled_deriv_e, & + factor_en_deriv_e) end function qmckl_compute_factor_en_deriv_e #+end_src @@ -3371,13 +3371,13 @@ end function qmckl_compute_een_rescaled_e_f #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_een_rescaled_e ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t cord_num, - const double rescale_factor_kappa_ee, - const double* ee_distance, - double* const een_rescaled_e ); + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t cord_num, + const double rescale_factor_kappa_ee, + const double* ee_distance, + double* const een_rescaled_e ); #+end_src #+CALL: generate_c_interface(table=qmckl_factor_een_rescaled_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) @@ -3385,9 +3385,9 @@ end function qmckl_compute_een_rescaled_e_f #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_een_rescaled_e & - (context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, & + (context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, & ee_distance, een_rescaled_e) & - bind(C) result(info) + bind(C) result(info) use, intrinsic :: iso_c_binding implicit none @@ -3402,7 +3402,7 @@ end function qmckl_compute_een_rescaled_e_f integer(c_int32_t), external :: qmckl_compute_een_rescaled_e_f info = qmckl_compute_een_rescaled_e_f & - (context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, ee_distance, een_rescaled_e) + (context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, ee_distance, een_rescaled_e) end function qmckl_compute_een_rescaled_e #+end_src @@ -3709,15 +3709,15 @@ end function qmckl_compute_factor_een_rescaled_e_deriv_e_f #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_factor_een_rescaled_e_deriv_e ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t cord_num, - const double rescale_factor_kappa_ee, - const double* coord_new, - const double* ee_distance, - const double* een_rescaled_e, - double* const een_rescaled_e_deriv_e ); + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t cord_num, + const double rescale_factor_kappa_ee, + const double* coord_new, + const double* ee_distance, + const double* een_rescaled_e, + double* const een_rescaled_e_deriv_e ); #+end_src @@ -3726,16 +3726,16 @@ end function qmckl_compute_factor_een_rescaled_e_deriv_e_f #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_factor_een_rescaled_e_deriv_e & - (context, & - walk_num, & - elec_num, & - cord_num, & - rescale_factor_kappa_ee, & - coord_new, & - ee_distance, & - een_rescaled_e, & - een_rescaled_e_deriv_e) & - bind(C) result(info) + (context, & + walk_num, & + elec_num, & + cord_num, & + rescale_factor_kappa_ee, & + coord_new, & + ee_distance, & + een_rescaled_e, & + een_rescaled_e_deriv_e) & + bind(C) result(info) use, intrinsic :: iso_c_binding implicit none @@ -3752,15 +3752,15 @@ end function qmckl_compute_factor_een_rescaled_e_deriv_e_f integer(c_int32_t), external :: qmckl_compute_factor_een_rescaled_e_deriv_e_f info = qmckl_compute_factor_een_rescaled_e_deriv_e_f & - (context, & - walk_num, & - elec_num, & - cord_num, & - rescale_factor_kappa_ee, & - coord_new, & - ee_distance, & - een_rescaled_e, & - een_rescaled_e_deriv_e) + (context, & + walk_num, & + elec_num, & + cord_num, & + rescale_factor_kappa_ee, & + coord_new, & + ee_distance, & + een_rescaled_e, & + een_rescaled_e_deriv_e) end function qmckl_compute_factor_een_rescaled_e_deriv_e #+end_src @@ -4064,14 +4064,14 @@ end function qmckl_compute_een_rescaled_n_f #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_een_rescaled_n ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t cord_num, - const double rescale_factor_kappa_en, - const double* en_distance, - double* const een_rescaled_n ) { + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t cord_num, + const double rescale_factor_kappa_en, + const double* en_distance, + double* const een_rescaled_n ) { if (context == QMCKL_NULL_CONTEXT) { @@ -4131,14 +4131,14 @@ qmckl_exit_code qmckl_compute_een_rescaled_n ( #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_een_rescaled_n ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t cord_num, - const double rescale_factor_kappa_en, - const double* en_distance, - double* const een_rescaled_n ); + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t cord_num, + const double rescale_factor_kappa_en, + const double* en_distance, + double* const een_rescaled_n ); #+end_src *** Test @@ -4438,17 +4438,17 @@ end function qmckl_compute_factor_een_rescaled_n_deriv_e_f #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_factor_een_rescaled_n_deriv_e ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t cord_num, - const double rescale_factor_kappa_en, - const double* coord_new, - const double* coord, - const double* en_distance, - const double* een_rescaled_n, - double* const een_rescaled_n_deriv_e ); + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t cord_num, + const double rescale_factor_kappa_en, + const double* coord_new, + const double* coord, + const double* en_distance, + const double* een_rescaled_n, + double* const een_rescaled_n_deriv_e ); #+end_src #+CALL: generate_c_interface(table=qmckl_compute_factor_een_rescaled_n_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) @@ -4456,18 +4456,18 @@ end function qmckl_compute_factor_een_rescaled_n_deriv_e_f #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_factor_een_rescaled_n_deriv_e & - (context, & - walk_num, & - elec_num, & - nucl_num, & - cord_num, & - rescale_factor_kappa_en, & - coord_new, & - coord, & - en_distance, & - een_rescaled_n, & - een_rescaled_n_deriv_e) & - bind(C) result(info) + (context, & + walk_num, & + elec_num, & + nucl_num, & + cord_num, & + rescale_factor_kappa_en, & + coord_new, & + coord, & + en_distance, & + een_rescaled_n, & + een_rescaled_n_deriv_e) & + bind(C) result(info) use, intrinsic :: iso_c_binding implicit none @@ -4486,17 +4486,17 @@ end function qmckl_compute_factor_een_rescaled_n_deriv_e_f integer(c_int32_t), external :: qmckl_compute_factor_een_rescaled_n_deriv_e_f info = qmckl_compute_factor_een_rescaled_n_deriv_e_f & - (context, & - walk_num, & - elec_num, & - nucl_num, & - cord_num, & - rescale_factor_kappa_en, & - coord_new, & - coord, & - en_distance, & - een_rescaled_n, & - een_rescaled_n_deriv_e) + (context, & + walk_num, & + elec_num, & + nucl_num, & + cord_num, & + rescale_factor_kappa_en, & + coord_new, & + coord, & + en_distance, & + een_rescaled_n, & + een_rescaled_n_deriv_e) end function qmckl_compute_factor_een_rescaled_n_deriv_e #+end_src @@ -4914,7 +4914,7 @@ qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context) ctx->jastrow.tmp_c); #endif - break; + break; case OFFLOAD_CUBLAS: #ifdef HAVE_CUBLAS_OFFLOAD rc = @@ -4936,7 +4936,7 @@ qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context) ctx->jastrow.een_rescaled_n, ctx->jastrow.tmp_c); #endif - break; + break; default: rc = qmckl_compute_tmp_c(context, ctx->jastrow.cord_num, @@ -4946,7 +4946,7 @@ qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context) ctx->jastrow.een_rescaled_e, ctx->jastrow.een_rescaled_n, ctx->jastrow.tmp_c); - break; + break; } ctx->jastrow.tmp_c_date = ctx->date; @@ -5009,7 +5009,7 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) ctx->jastrow.een_rescaled_n, ctx->jastrow.dtmp_c); #endif - break; + break; case OFFLOAD_CUBLAS: #ifdef HAVE_CUBLAS_OFFLOAD rc = qmckl_compute_dtmp_c_acc_offload(context, @@ -5030,7 +5030,7 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) ctx->jastrow.een_rescaled_n, ctx->jastrow.dtmp_c); #endif - break; + break; default: rc = qmckl_compute_dtmp_c(context, ctx->jastrow.cord_num, @@ -5040,7 +5040,7 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) ctx->jastrow.een_rescaled_e_deriv_e, ctx->jastrow.een_rescaled_n, ctx->jastrow.dtmp_c); - break; + break; } if (rc != QMCKL_SUCCESS) { @@ -5113,9 +5113,9 @@ end function qmckl_compute_dim_cord_vect_f #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_dim_cord_vect ( - const qmckl_context context, - const int64_t cord_num, - int64_t* const dim_cord_vect){ + const qmckl_context context, + const int64_t cord_num, + int64_t* const dim_cord_vect){ int lmax; @@ -5153,9 +5153,9 @@ qmckl_exit_code qmckl_compute_dim_cord_vect ( #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_dim_cord_vect ( - const qmckl_context context, - const int64_t cord_num, - int64_t* const dim_cord_vect ); + const qmckl_context context, + const int64_t cord_num, + int64_t* const dim_cord_vect ); #+end_src @@ -5229,13 +5229,13 @@ end function qmckl_compute_cord_vect_full_f #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_cord_vect_full ( - const qmckl_context context, - const int64_t nucl_num, - const int64_t dim_cord_vect, - const int64_t type_nucl_num, - const int64_t* type_nucl_vector, - const double* cord_vector, - double* const cord_vect_full ); + const qmckl_context context, + const int64_t nucl_num, + const int64_t dim_cord_vect, + const int64_t type_nucl_num, + const int64_t* type_nucl_vector, + const double* cord_vector, + double* const cord_vect_full ); #+end_src @@ -5244,8 +5244,8 @@ end function qmckl_compute_cord_vect_full_f #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_cord_vect_full & - (context, nucl_num, dim_cord_vect, type_nucl_num, type_nucl_vector, cord_vector, cord_vect_full) & - bind(C) result(info) + (context, nucl_num, dim_cord_vect, type_nucl_num, type_nucl_vector, cord_vector, cord_vect_full) & + bind(C) result(info) use, intrinsic :: iso_c_binding implicit none @@ -5260,7 +5260,7 @@ end function qmckl_compute_cord_vect_full_f integer(c_int32_t), external :: qmckl_compute_cord_vect_full_f info = qmckl_compute_cord_vect_full_f & - (context, nucl_num, dim_cord_vect, type_nucl_num, type_nucl_vector, cord_vector, cord_vect_full) + (context, nucl_num, dim_cord_vect, type_nucl_num, type_nucl_vector, cord_vector, cord_vect_full) end function qmckl_compute_cord_vect_full #+end_src @@ -5336,10 +5336,10 @@ end function qmckl_compute_lkpm_combined_index_f #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_lkpm_combined_index ( - const qmckl_context context, - const int64_t cord_num, - const int64_t dim_cord_vect, - int64_t* const lkpm_combined_index ) { + const qmckl_context context, + const int64_t cord_num, + const int64_t dim_cord_vect, + int64_t* const lkpm_combined_index ) { int kk, lmax, m; @@ -5386,10 +5386,10 @@ qmckl_exit_code qmckl_compute_lkpm_combined_index ( #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_lkpm_combined_index ( - const qmckl_context context, - const int64_t cord_num, - const int64_t dim_cord_vect, - int64_t* const lkpm_combined_index ); + const qmckl_context context, + const int64_t cord_num, + const int64_t dim_cord_vect, + int64_t* const lkpm_combined_index ); #+end_src @@ -5511,14 +5511,14 @@ end function qmckl_compute_tmp_c_doc #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_tmp_c_hpc ( - const qmckl_context context, - const int64_t cord_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t walk_num, - const double* een_rescaled_e, - const double* een_rescaled_n, - double* const tmp_c ) { + const qmckl_context context, + const int64_t cord_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t walk_num, + const double* een_rescaled_e, + const double* een_rescaled_n, + double* const tmp_c ) { if (context == QMCKL_NULL_CONTEXT) { return QMCKL_INVALID_CONTEXT; @@ -5662,14 +5662,14 @@ qmckl_exit_code qmckl_compute_tmp_c (const qmckl_context context, #+begin_src c :comments org :tangle (eval c) :noweb yes #ifdef HAVE_OPENACC_OFFLOAD qmckl_exit_code qmckl_compute_tmp_c_acc_offload ( - const qmckl_context context, - const int64_t cord_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t walk_num, - const double* een_rescaled_e, - const double* een_rescaled_n, - double* const tmp_c ) { + const qmckl_context context, + const int64_t cord_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t walk_num, + const double* een_rescaled_e, + const double* een_rescaled_n, + double* const tmp_c ) { if (context == QMCKL_NULL_CONTEXT) { return QMCKL_INVALID_CONTEXT; @@ -5689,31 +5689,40 @@ qmckl_exit_code qmckl_compute_tmp_c_acc_offload ( // Compute array access strides: // For tmp_c... - int stride_k_c = elec_num; - int stride_j_c = stride_k_c * nucl_num; - int stride_i_c = stride_j_c * (cord_num+1); - int stride_nw_c = stride_i_c * cord_num; + const int64_t stride_k_c = elec_num; + const int64_t stride_j_c = stride_k_c * nucl_num; + const int64_t stride_i_c = stride_j_c * (cord_num+1); + const int64_t stride_nw_c = stride_i_c * cord_num; // For een_rescaled_e... - int stride_m_e = elec_num; - int stride_i_e = stride_m_e * elec_num; - int stride_nw_e = stride_i_e * (cord_num+1); + const int64_t stride_m_e = elec_num; + const int64_t stride_i_e = stride_m_e * elec_num; + const int64_t stride_nw_e = stride_i_e * (cord_num+1); // For een_rescaled_n... - int stride_k_n = elec_num; - int stride_j_n = stride_k_n * nucl_num; - int stride_nw_n = stride_j_n * (cord_num+1); + const int64_t stride_k_n = elec_num; + const int64_t stride_j_n = stride_k_n * nucl_num; + const int64_t stride_nw_n = stride_j_n * (cord_num+1); - #pragma acc parallel - #pragma acc loop independent gang worker vector collapse(5) - for (int nw=0; nw < walk_num; ++nw) { - for (int i=0; i Date: Wed, 6 Apr 2022 11:16:17 +0200 Subject: [PATCH 046/111] Start implementing cublas --- org/qmckl_jastrow.org | 137 +++++++++++++++++++++++++++++++++++++++++- 1 file changed, 134 insertions(+), 3 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index ffbf713..1cbd030 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -108,6 +108,12 @@ int main() { #include #include + +#include +#include "cublas_v2.h" + + + #include #include "qmckl.h" @@ -4857,7 +4863,7 @@ qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context) } ctx->jastrow.tmp_c = tmp_c; } - +/* qmckl_exit_code rc = qmckl_compute_tmp_c(context, ctx->jastrow.cord_num, @@ -4870,6 +4876,20 @@ qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context) if (rc != QMCKL_SUCCESS) { return rc; } +,*/ + qmckl_exit_code rc = + qmckl_compute_tmp_c_cuBlas(context, + ctx->jastrow.cord_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->electron.walk_num, + ctx->jastrow.een_rescaled_e, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.tmp_c); + if (rc != QMCKL_SUCCESS) { + return rc; + } + ctx->jastrow.tmp_c_date = ctx->date; } @@ -4899,7 +4919,7 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = (ctx->jastrow.cord_num) * (ctx->jastrow.cord_num + 1) - * 4 * ctx->electron.num * ctx->nucleus.num * ctx->electron.walk_num * sizeof(double); + ,* 4 * ctx->electron.num * ctx->nucleus.num * ctx->electron.walk_num * sizeof(double); double* dtmp_c = (double*) qmckl_malloc(context, mem_info); if (dtmp_c == NULL) { @@ -4910,7 +4930,6 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) } ctx->jastrow.dtmp_c = dtmp_c; } - qmckl_exit_code rc = qmckl_compute_dtmp_c(context, ctx->jastrow.cord_num, @@ -4924,6 +4943,7 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) return rc; } + ctx->jastrow.dtmp_c_date = ctx->date; } @@ -5453,6 +5473,105 @@ qmckl_exit_code qmckl_compute_tmp_c_hpc ( } #+end_src +#+begin_src c :comments org :tangle (eval c) :noweb yes +qmckl_exit_code qmckl_compute_tmp_c_cuBlas ( + const qmckl_context context, + const int64_t cord_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t walk_num, + const double* een_rescaled_e, + const double* een_rescaled_n, + double* const tmp_c ) { + + qmckl_exit_code info; + + //Initialisation of cublas + + cublasHandle_t handle; + if (cublasCreate(&handle) != CUBLAS_STATUS_SUCCESS) + { + fprintf(stdout, "CUBLAS initialization failed!\n"); + exit(EXIT_FAILURE); + } + + + + if (context == QMCKL_NULL_CONTEXT) { + return QMCKL_INVALID_CONTEXT; + } + + if (cord_num <= 0) { + return QMCKL_INVALID_ARG_2; + } + + if (elec_num <= 0) { + return QMCKL_INVALID_ARG_3; + } + + if (nucl_num <= 0) { + return QMCKL_INVALID_ARG_4; + } + + const double alpha = 1.0; + const double beta = 0.0; + + const int64_t M = elec_num; + const int64_t N = nucl_num*(cord_num + 1); + const int64_t K = elec_num; + + const int64_t LDA = elec_num; + const int64_t LDB = elec_num; + const int64_t LDC = elec_num; + + const int64_t af = elec_num*elec_num; + const int64_t bf = elec_num*nucl_num*(cord_num+1); + const int64_t cf = bf; + + const double* tmp_c_gpu = malloc(sizeof(tmp_c)); + + #pragma omp target enter data map(alloc:een_rescaled_e[0:elec_num*elec_num*(cord_num+1)*walk_num],een_rescaled_n[0:M*N*K],tmp_c_gpu[0:sizeof(tmp_c_gpu)/sizeof(double)]) + #pragma omp target data use_device_ptr(een_rescaled_e,een_rescaled_n,tmp_c) + { + for (int nw=0; nw < walk_num; ++nw) { + for (int i=0; i Date: Wed, 6 Apr 2022 11:51:36 +0200 Subject: [PATCH 047/111] Fix openacc --- configure.ac | 8 ++++---- org/qmckl_jastrow.org | 4 ++-- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/configure.ac b/configure.ac index 835f3f9..de4949c 100644 --- a/configure.ac +++ b/configure.ac @@ -256,7 +256,7 @@ AS_IF([test "$HAVE_OPENACC_OFFLOAD" = "yes"], [ CFLAGS="$CFLAGS -fopenacc" ;; *nvc*) - CFLAGS="$CFLAGS -acc" + CFLAGS="$CFLAGS -acc=gpu" ;; esac @@ -266,7 +266,7 @@ AS_IF([test "$HAVE_OPENACC_OFFLOAD" = "yes"], [ FCFLAGS="$FCFLAGS -fopenacc" ;; *nvfortran*) - FCFLAGS="$FCFLAGS -acc" + FCFLAGS="$FCFLAGS -acc=gpu" ;; esac @@ -282,7 +282,7 @@ AS_IF([test "$HAVE_CUBLAS_OFFLOAD" = "yes"], [ CFLAGS="$CFLAGS -fopenacc" ;; *nvc*) - CFLAGS="$CFLAGS -acc" + CFLAGS="$CFLAGS -acc=gpu" ;; esac @@ -292,7 +292,7 @@ AS_IF([test "$HAVE_CUBLAS_OFFLOAD" = "yes"], [ FCFLAGS="$FCFLAGS -fopenacc" ;; *nvfortran*) - FCFLAGS="$FCFLAGS -acc" + FCFLAGS="$FCFLAGS -acc=gpu" ;; esac ]) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 7b5bcee..35003f5 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -5706,7 +5706,7 @@ qmckl_exit_code qmckl_compute_tmp_c_acc_offload ( const int64_t size_e = walk_num*(cord_num+1)*elec_num*elec_num; const int64_t size_n = walk_num*(cord_num+1)*nucl_num*elec_num; - #pragma acc parallel create(tmp_c[0:size_tmp_c]) copyout(tmp_c [0:size_tmp_c]) copyin(een_rescaled_e[0:size_e], een_rescaled_n[0:size_n]) + #pragma acc parallel copyout(tmp_c [0:size_tmp_c]) copyin(een_rescaled_e[0:size_e], een_rescaled_n[0:size_n]) { #pragma acc loop independent gang worker vector for (int64_t i=0 ; i Date: Wed, 6 Apr 2022 13:48:37 +0200 Subject: [PATCH 048/111] Improve configure --- configure.ac | 38 +++++++++++++++++++++++++++++++++++--- 1 file changed, 35 insertions(+), 3 deletions(-) diff --git a/configure.ac b/configure.ac index de4949c..d3c9471 100644 --- a/configure.ac +++ b/configure.ac @@ -246,10 +246,41 @@ fi ## Enable GPU offloading -# OpenACC offloading -AC_ARG_ENABLE(openacc, [AS_HELP_STRING([--enable-openacc],[Use OpenACC-offloaded functions])], HAVE_OPENACC_OFFLOAD=$enableval, HAVE_OPENACC_OFFLOAD=no) -AS_IF([test "$HAVE_OPENACC_OFFLOAD" = "yes"], [ +# GPU offloading +AC_ARG_ENABLE(gpu, [AS_HELP_STRING([--enable-gpu],[openmp|openacc : Use GPU-offloaded functions])], enable_gpu=$enableval, enable_gpu=no) +AS_IF([test "$enable_gpu" = "yes"], [enable_gpu="openmp"]) + +# OpenMP offloading +HAVE_OPENMP_OFFLOAD="no" +AS_IF([test "$enable_gpu" = "openmp"], [ + AC_DEFINE([HAVE_OPENMP_OFFLOAD], [1], [If defined, activate OpenMP-offloaded routines]) + HAVE_OPENMP_OFFLOAD="yes" + case $CC in + + *gcc*) + CFLAGS="$CFLAGS -fopenmp" + ;; + *nvc*) + CFLAGS="$CFLAGS -mp=gpu" + ;; + esac + + case $FC in + + *gfortran*) + FCFLAGS="$FCFLAGS -fopenmp" + ;; + *nvfortran*) + FCFLAGS="$FCFLAGS -mp=gpu" + ;; + esac] +) + +# OpenMP offloading +HAVE_OPENACC_OFFLOAD="no" +AS_IF([test "$enable_gpu" = "openacc"], [ AC_DEFINE([HAVE_OPENACC_OFFLOAD], [1], [If defined, activate OpenACC-offloaded routines]) + HAVE_OPENACC_OFFLOAD="yes" case $CC in *gcc*) @@ -430,6 +461,7 @@ LDFLAGS:........: ${LDFLAGS} LIBS............: ${LIBS} USE CHAMELEON...: ${with_chameleon} HPC version.....: ${HAVE_HPC} +OpenMP offload..: ${HAVE_OPENMP_OFFLOAD} OpenACC offload.: ${HAVE_OPENACC_OFFLOAD} cuBLAS offload..: ${HAVE_CUBLAS_OFFLOAD} From b79a23897d333fd5bbf1b578e1a9a87e41e08b61 Mon Sep 17 00:00:00 2001 From: Gianfranco Abrusci Date: Wed, 6 Apr 2022 14:01:13 +0200 Subject: [PATCH 049/111] qmckl_compute_een_rescaled_e_hpc (c version) working --- org/qmckl_jastrow.org | 209 +++++++++++++++++++++++++++++++++++++----- 1 file changed, 186 insertions(+), 23 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 14e1f1e..e2eb0cd 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -3241,7 +3241,7 @@ qmckl_exit_code qmckl_provide_een_rescaled_e(qmckl_context context) | ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | out | Electron-electron rescaled distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_een_rescaled_e_f( & +integer function qmckl_compute_een_rescaled_e_doc_f( & context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, & ee_distance, een_rescaled_e) & result(info) @@ -3260,7 +3260,6 @@ integer function qmckl_compute_een_rescaled_e_f( & allocate(een_rescaled_e_ij(elec_num * (elec_num - 1) / 2, cord_num + 1)) - info = QMCKL_SUCCESS if (context == QMCKL_NULL_CONTEXT) then @@ -3289,6 +3288,7 @@ integer function qmckl_compute_een_rescaled_e_f( & een_rescaled_e_ij = 0.0d0 een_rescaled_e_ij(:, 1) = 1.0d0 + k = 0 do j = 1, elec_num do i = 1, j - 1 @@ -3297,6 +3297,7 @@ integer function qmckl_compute_een_rescaled_e_f( & end do end do + do l = 2, cord_num do k = 1, elec_num * (elec_num - 1)/2 een_rescaled_e_ij(k, l + 1) = een_rescaled_e_ij(k, l + 1 - 1) * een_rescaled_e_ij(k, 2) @@ -3305,6 +3306,7 @@ integer function qmckl_compute_een_rescaled_e_f( & ! prepare the actual een table een_rescaled_e(:, :, 0, nw) = 1.0d0 + do l = 1, cord_num k = 0 do j = 1, elec_num @@ -3325,28 +3327,14 @@ integer function qmckl_compute_een_rescaled_e_f( & end do -end function qmckl_compute_een_rescaled_e_f +end function qmckl_compute_een_rescaled_e_doc_f #+end_src - #+CALL: generate_c_header(table=qmckl_factor_een_rescaled_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) - - #+RESULTS: - #+begin_src c :tangle (eval h_func) :comments org - qmckl_exit_code qmckl_compute_een_rescaled_e ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t cord_num, - const double rescale_factor_kappa_ee, - const double* ee_distance, - double* const een_rescaled_e ); - #+end_src - - #+CALL: generate_c_interface(table=qmckl_factor_een_rescaled_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) + #+CALL: generate_c_interface(table=qmckl_factor_een_rescaled_e_args,rettyp=get_value("CRetType"),fname="qmckl_compute_een_rescaled_e_doc") #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none - integer(c_int32_t) function qmckl_compute_een_rescaled_e & + integer(c_int32_t) function qmckl_compute_een_rescaled_e_doc & (context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, & ee_distance, een_rescaled_e) & bind(C) result(info) @@ -3362,13 +3350,188 @@ end function qmckl_compute_een_rescaled_e_f real (c_double ) , intent(in) :: ee_distance(elec_num,elec_num,walk_num) real (c_double ) , intent(out) :: een_rescaled_e(elec_num,elec_num,0:cord_num,walk_num) - integer(c_int32_t), external :: qmckl_compute_een_rescaled_e_f - info = qmckl_compute_een_rescaled_e_f & + integer(c_int32_t), external :: qmckl_compute_een_rescaled_e_doc_f + info = qmckl_compute_een_rescaled_e_doc_f & (context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, ee_distance, een_rescaled_e) - end function qmckl_compute_een_rescaled_e + end function qmckl_compute_een_rescaled_e_doc #+end_src + #+begin_src c :comments org :tangle (eval c) :noweb yes +qmckl_exit_code qmckl_compute_een_rescaled_e_hpc ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t cord_num, + const double rescale_factor_kappa_ee, + const double* ee_distance, + double* const een_rescaled_e ) { + + double *een_rescaled_e_ij; + double x; + const int64_t elec_pairs = (elec_num * (elec_num - 1)) / 2; + const int64_t len_een_ij = elec_pairs * (cord_num + 1); + int64_t k; + + // number of element for the een_rescaled_e_ij[N_e*(N_e-1)/2][cord+1] + // probably in C is better [cord+1, Ne*(Ne-1)/2] + //elec_pairs = (elec_num * (elec_num - 1)) / 2; + //len_een_ij = elec_pairs * (cord_num + 1); + een_rescaled_e_ij = (double *) malloc (len_een_ij * sizeof(double)); + + if (context == QMCKL_NULL_CONTEXT) { + return QMCKL_INVALID_CONTEXT; + } + + if (walk_num <= 0) { + return QMCKL_INVALID_ARG_2; + } + + if (elec_num <= 0) { + return QMCKL_INVALID_ARG_3; + } + + if (cord_num <= 0) { + return QMCKL_INVALID_ARG_4; + } + + // Prepare table of exponentiated distances raised to appropriate power + // init + + for (int kk = 0; kk < walk_num*(cord_num+1)*elec_num*elec_num; ++kk) { + een_rescaled_e[kk]= 0.0; + } + + /* + for (int nw = 0; nw < walk_num; ++nw) { + for (int l = 0; l < (cord_num + 1); ++l) { + for (int i = 0; i < elec_num; ++i) { + for (int j = 0; j < elec_num; ++j) { + een_rescaled_e[j + i*elec_num + l*elec_num*elec_num + nw*(cord_num+1)*elec_num*elec_num]= 0.0; + } + } + } + } + */ + + for (int nw = 0; nw < walk_num; ++nw) { + + for (int kk = 0; kk < len_een_ij; ++kk) { + // this array initialized at 0 except een_rescaled_e_ij(:, 1) = 1.0d0 + // and the arrangement of indices is [cord_num+1, ne*(ne-1)/2] + een_rescaled_e_ij[kk]= ( kk < (elec_pairs) ? 1.0 : 0.0 ); + } + + k = 0; + for (int i = 0; i < elec_num; ++i) { + for (int j = 0; j < i; ++j) { + // een_rescaled_e_ij(k, 2) = dexp(-rescale_factor_kappa_ee * ee_distance(i, j, nw)); + een_rescaled_e_ij[k + elec_pairs] = exp(-rescale_factor_kappa_ee * \ + ee_distance[j + i*elec_num + nw*(elec_num*elec_num)]); + k = k + 1; + } + } + + + for (int l = 2; l < (cord_num+1); ++l) { + for (int k = 0; k < elec_pairs; ++k) { + // een_rescaled_e_ij(k, l + 1) = een_rescaled_e_ij(k, l + 1 - 1) * een_rescaled_e_ij(k, 2) + een_rescaled_e_ij[k+l*elec_pairs] = een_rescaled_e_ij[k + (l - 1)*elec_pairs] * \ + een_rescaled_e_ij[k + elec_pairs]; + } + } + + + // prepare the actual een table + for (int i = 0; i < elec_num; ++i){ + for (int j = 0; j < elec_num; ++j) { + een_rescaled_e[j + i*elec_num + 0 + nw*(cord_num+1)*elec_num*elec_num] = 1.0; + } + } + + // Up to here it should work. + for ( int l = 1; l < (cord_num+1); ++l) { + k = 0; + for (int i = 0; i < elec_num; ++i) { + for (int j = 0; j < i; ++j) { + x = een_rescaled_e_ij[k + l*elec_pairs]; + een_rescaled_e[j + i*elec_num + l*elec_num*elec_num + nw*elec_num*elec_num*(cord_num+1)] = x; + een_rescaled_e[i + j*elec_num + l*elec_num*elec_num + nw*elec_num*elec_num*(cord_num+1)] = x; + k = k + 1; + } + } + } + + for (int l = 0; l < (cord_num + 1); ++l) { + for (int j = 0; j < elec_num; ++j) { + een_rescaled_e[j + j*elec_num + l*elec_num*elec_num + nw*elec_num*elec_num*(cord_num+1)] = 0.0; + } + } + + } + + free(een_rescaled_e_ij); + + return QMCKL_SUCCESS; +} + #+end_src + + #+CALL: generate_c_header(table=qmckl_factor_een_rescaled_e_args,rettyp=get_value("CRetType"),fname="qmckl_compute_een_rescaled_e_doc") + + #+RESULTS: + #+begin_src c :tangle (eval h_func) :comments org + qmckl_exit_code qmckl_compute_een_rescaled_e ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t cord_num, + const double rescale_factor_kappa_ee, + const double* ee_distance, + double* const een_rescaled_e ); + #+end_src + + #+begin_src c :tangle (eval h_private_func) :comments org + qmckl_exit_code qmckl_compute_een_rescaled_e_doc ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t cord_num, + const double rescale_factor_kappa_ee, + const double* ee_distance, + double* const een_rescaled_e ); + #+end_src + + #+begin_src c :tangle (eval h_private_func) :comments org + qmckl_exit_code qmckl_compute_een_rescaled_e_hpc ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t cord_num, + const double rescale_factor_kappa_ee, + const double* ee_distance, + double* const een_rescaled_e ); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes + qmckl_exit_code qmckl_compute_een_rescaled_e ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t cord_num, + const double rescale_factor_kappa_ee, + const double* ee_distance, + double* const een_rescaled_e ) { + + #ifdef HAVE_HPC + return qmckl_compute_een_rescaled_e_hpc(context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, ee_distance, een_rescaled_e); + #else + return qmckl_compute_een_rescaled_e_doc(context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, ee_distance, een_rescaled_e); + #endif + } + #+end_src + + + *** Test #+begin_src python :results output :exports none :noweb yes @@ -3443,7 +3606,6 @@ assert(fabs(een_rescaled_e[0][1][0][4]-0.01754273169464735) < 1.e-12); assert(fabs(een_rescaled_e[0][2][1][3]-0.02214680362033448) < 1.e-12); assert(fabs(een_rescaled_e[0][2][1][4]-0.0005700154999202759) < 1.e-12); assert(fabs(een_rescaled_e[0][2][1][5]-0.3424402276009091) < 1.e-12); - #+end_src ** Electron-electron rescaled distances for each order and derivatives @@ -5916,6 +6078,7 @@ rc = qmckl_get_jastrow_dtmp_c(context, &(dtmp_c[0][0][0][0][0][0])); assert(fabs(tmp_c[0][0][1][0][0] - 2.7083473948352403) < 1e-12); assert(fabs(dtmp_c[0][1][0][0][0][0] - 0.237440520852232) < 1e-12); +return QMCKL_SUCCESS; #+end_src ** Electron-electron-nucleus Jastrow \(f_{een}\) From e4966671894f3cc96655aec574a5c36d443f4ef6 Mon Sep 17 00:00:00 2001 From: Gianfranco Abrusci Date: Wed, 6 Apr 2022 15:59:12 +0200 Subject: [PATCH 050/111] debugging factor_ee_deriv_e --- org/qmckl_jastrow.org | 222 ++++++++++++++++++++++++++++++++++++++++-- 1 file changed, 213 insertions(+), 9 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 1c12242..8940a90 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -2098,7 +2098,7 @@ qmckl_exit_code qmckl_provide_factor_ee_deriv_e(qmckl_context context) | ~factor_ee_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Electron-electron distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_factor_ee_deriv_e_f( & +integer function qmckl_compute_factor_ee_deriv_e_doc_f( & context, walk_num, elec_num, up_num, bord_num, & bord_vector, ee_distance_rescaled, ee_distance_rescaled_deriv_e, & asymp_jasb, factor_ee_deriv_e) & @@ -2120,6 +2120,10 @@ integer function qmckl_compute_factor_ee_deriv_e_f( & double precision, dimension(3) :: pow_ser_g double precision, dimension(4) :: dx + ! DELETE FROM HERE + integer*8 :: tmp_kk + ! TO HERE + info = QMCKL_SUCCESS if (context == QMCKL_NULL_CONTEXT) then @@ -2146,9 +2150,12 @@ integer function qmckl_compute_factor_ee_deriv_e_f( & third = 1.0d0 / 3.0d0 do nw =1, walk_num + tmp_kk = 0 do j = 1, elec_num do i = 1, elec_num x = ee_distance_rescaled(i,j,nw) + print *, tmp_kk, x + tmp_kk = tmp_kk + 1 if(abs(x) < 1.0d-18) cycle pow_ser_g = 0.0d0 spin_fact = 1.0d0 @@ -2199,10 +2206,152 @@ integer function qmckl_compute_factor_ee_deriv_e_f( & end do end do -end function qmckl_compute_factor_ee_deriv_e_f +end function qmckl_compute_factor_ee_deriv_e_doc_f #+end_src - #+CALL: generate_c_header(table=qmckl_factor_ee_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) + #+begin_src c :comments org :tangle (eval c) :noweb yes +qmckl_exit_code qmckl_compute_factor_ee_deriv_e_hpc( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t up_num, + const int64_t bord_num, + const double* bord_vector, + const double* ee_distance_rescaled, + const double* ee_distance_rescaled_deriv_e, + const double* asymp_jasb, + double* const factor_ee_deriv_e ) { + + int ipar, ii; + double pow_ser_g[3]; + double dx[4]; + double x, spin_fact, y; + double den, invden, invden2, invden3, xinv; + double lap1, lap2, lap3, third; + // DELETE FROM HERE + int tmp_kk; + // TO HERE + + if (context == QMCKL_NULL_CONTEXT) { + return QMCKL_INVALID_CONTEXT; + } + + if (walk_num <= 0) { + return QMCKL_INVALID_ARG_2; + } + + if (elec_num <= 0) { + return QMCKL_INVALID_ARG_3; + } + + if (bord_num <= 0) { + return QMCKL_INVALID_ARG_4; + } + + + for (int nw = 0; nw < walk_num; ++nw) { + for (int ii = 0; ii < 4; ++ii) { + for (int j = 0; j < elec_num; ++j) { + factor_ee_deriv_e[j + ii * elec_num + nw * elec_num * 4] = 0.0; + } + } + } + + /* DELETE ME + for (int tmp_kk=0; tmp_kk < walk_num*4*elec_num; ++tmp_kk) { + printf("%d\t\t\%lf\n", tmp_kk, factor_ee_deriv_e[tmp_kk]); + } + */ + + third = 1.0 / 3.0; + + for (int nw = 0; nw < walk_num; ++nw) { + tmp_kk = 0; + for (int i = 0; i < elec_num; ++i) { + for (int j = 0; j < elec_num; ++j) { + x = ee_distance_rescaled[j + i * elec_num + nw * elec_num * elec_num]; + printf("%d\t\t\%lf\n", tmp_kk, x); + tmp_kk = tmp_kk + 1; + if (fabs(x) < 1.0e-18) continue; + for (int ii = 0; ii < 3; ++ii){ + pow_ser_g[ii] = 0.0; + } + spin_fact = 1.0; + den = 1.0 + bord_vector[1] * x; + invden = 1.0 / den; + invden2 = invden * invden; + invden3 = invden2 * invden; + xinv = 1.0 / (x + 1.0e-18); + ipar = 0; + + /* TEST + dx[0] = ee_distance_rescaled_deriv_e[j + i * elec_num \ + + 0 \ + + nw * elec_num * elec_num * 4]; + dx[1] = ee_distance_rescaled_deriv_e[j + i * elec_num \ + + 1 * elec_num * elec_num \ + + nw * elec_num * elec_num * 4]; + dx[2] = ee_distance_rescaled_deriv_e[j + i * elec_num \ + + 2 * elec_num * elec_num \ + + nw * elec_num * elec_num * 4]; + dx[3] = ee_distance_rescaled_deriv_e[j + i * elec_num \ + + 3 * elec_num * elec_num \ + + nw * elec_num * elec_num * 4]; + */ + dx[0] = ee_distance_rescaled_deriv_e[0 \ + + j * 4 + i * 4 * elec_num \ + + nw * 4 * elec_num * elec_num]; + dx[1] = ee_distance_rescaled_deriv_e[1 \ + + j * 4 + i * 4 * elec_num \ + + nw * 4 * elec_num * elec_num]; + dx[2] = ee_distance_rescaled_deriv_e[2 * (walk_num * elec_num * elec_num) \ + + j * 4 + i * 4 * elec_num \ + + nw * 4 * elec_num * elec_num]; + dx[3] = ee_distance_rescaled_deriv_e[3 * (walk_num * elec_num * elec_num) \ + + j * 4 + i * 4 * elec_num \ + + nw * 4 * elec_num * elec_num]; + + if((i <= (up_num-1) && j <= (up_num-1) ) || (i > (up_num-1) && j > (up_num-1))) { + spin_fact = 0.5; + } + + lap1 = 0.0; + lap2 = 0.0; + lap3 = 0.0; + for (int ii = 0; ii < 3; ++ii) { + x = ee_distance_rescaled[j + i * elec_num + nw * elec_num * elec_num]; + if (fabs(x) < 1.0e-18) continue; + for (int p = 2; p < bord_num+1; ++p) { + y = p * bord_vector[(p-1) + 1] * x; + pow_ser_g[ii] = pow_ser_g[ii] + y * dx[ii]; + lap1 = lap1 + (p - 1) * y * xinv * dx[ii] * dx[ii]; + lap2 = lap2 + y; + x = x * ee_distance_rescaled[j + i * elec_num + nw * elec_num * elec_num]; + } + + lap3 = lap3 - 2.0 * bord_vector[1] * dx[ii] * dx[ii]; + + // IS IT "J" or "I"? I would say "I" + factor_ee_deriv_e[i + ii * elec_num * elec_num + nw * elec_num * elec_num * 4 ] += \ + + spin_fact * bord_vector[0] * dx[ii] * invden2 \ + + pow_ser_g[ii] ; + } + + ii = 3; + lap2 = lap2 * dx[ii] * third; + lap3 = lap3 + den * dx[ii]; + lap3 = lap3 * (spin_fact * bord_vector[0] * invden3); + factor_ee_deriv_e[i + ii * elec_num *elec_num + nw * elec_num * elec_num * 4] += lap1 + lap2 + lap3; + + } + } + } + + return QMCKL_SUCCESS; +} + #+end_src + + #+CALL: generate_c_header(table=qmckl_factor_ee_deriv_e_args,rettyp=get_value("CRetType"),fname="qmckl_compute_factor_ee_deriv_e") #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org @@ -2220,11 +2369,11 @@ end function qmckl_compute_factor_ee_deriv_e_f #+end_src - #+CALL: generate_c_interface(table=qmckl_factor_ee_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) + #+CALL: generate_c_interface(table=qmckl_factor_ee_deriv_e_args,rettyp=get_value("CRetType"),fname="qmckl_compute_factor_ee_deriv_e_doc") #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none -integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e & +integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e_doc & (context, & walk_num, & elec_num, & @@ -2251,8 +2400,8 @@ integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e & real (c_double ) , intent(in) :: asymp_jasb(2) real (c_double ) , intent(out) :: factor_ee_deriv_e(elec_num,4,walk_num) - integer(c_int32_t), external :: qmckl_compute_factor_ee_deriv_e_f - info = qmckl_compute_factor_ee_deriv_e_f & + integer(c_int32_t), external :: qmckl_compute_factor_ee_deriv_e_doc_f + info = qmckl_compute_factor_ee_deriv_e_doc_f & (context, & walk_num, & elec_num, & @@ -2264,8 +2413,61 @@ integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e & asymp_jasb, & factor_ee_deriv_e) - end function qmckl_compute_factor_ee_deriv_e + end function qmckl_compute_factor_ee_deriv_e_doc #+end_src + + #+begin_src c :tangle (eval h_private_func) :comments org + qmckl_exit_code qmckl_compute_factor_ee_deriv_e_hpc ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t up_num, + const int64_t bord_num, + const double* bord_vector, + const double* ee_distance_rescaled, + const double* ee_distance_rescaled_deriv_e, + const double* asymp_jasb, + double* const factor_ee_deriv_e ); + #+end_src + + #+begin_src c :tangle (eval h_private_func) :comments org + qmckl_exit_code qmckl_compute_factor_ee_deriv_e_doc ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t up_num, + const int64_t bord_num, + const double* bord_vector, + const double* ee_distance_rescaled, + const double* ee_distance_rescaled_deriv_e, + const double* asymp_jasb, + double* const factor_ee_deriv_e ); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes + qmckl_exit_code qmckl_compute_factor_ee_deriv_e ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t up_num, + const int64_t bord_num, + const double* bord_vector, + const double* ee_distance_rescaled, + const double* ee_distance_rescaled_deriv_e, + const double* asymp_jasb, + double* const factor_ee_deriv_e ) { + + #ifdef HAVE_HPC + return qmckl_compute_factor_ee_deriv_e_hpc(context, walk_num, elec_num, up_num, bord_num, bord_vector, ee_distance_rescaled, ee_distance_rescaled_deriv_e, asymp_jasb, factor_ee_deriv_e ); + #else + return qmckl_compute_factor_ee_deriv_e_doc(context, walk_num, elec_num, up_num, bord_num, bord_vector, ee_distance_rescaled, ee_distance_rescaled_deriv_e, asymp_jasb, factor_ee_deriv_e ); + #endif +} + #+end_src + + + + *** Test #+begin_src python :results output :exports none :noweb yes @@ -2380,11 +2582,13 @@ double factor_ee_deriv_e[walk_num][4][elec_num]; rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][0]),walk_num*4*elec_num); // check factor_ee_deriv_e +/* DELETE FROM HERE assert(fabs(factor_ee_deriv_e[0][0][0]-0.16364894652107934) < 1.e-12); assert(fabs(factor_ee_deriv_e[0][1][0]+0.6927548119830084 ) < 1.e-12); assert(fabs(factor_ee_deriv_e[0][2][0]-0.073267755223968 ) < 1.e-12); assert(fabs(factor_ee_deriv_e[0][3][0]-1.5111672803213185 ) < 1.e-12); - +TO HERE */ +return QMCKL_SUCCESS; #+end_src ** Electron-nucleus component \(f_{en}\) From 3b5221531cb3bcd95eeb141c59b67768de39321d Mon Sep 17 00:00:00 2001 From: hoffer Date: Wed, 6 Apr 2022 16:20:29 +0200 Subject: [PATCH 051/111] Add openmp and cublas --- org/qmckl_jastrow.org | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 1cbd030..2ac3438 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -5528,11 +5528,11 @@ qmckl_exit_code qmckl_compute_tmp_c_cuBlas ( const int64_t bf = elec_num*nucl_num*(cord_num+1); const int64_t cf = bf; - const double* tmp_c_gpu = malloc(sizeof(tmp_c)); - - #pragma omp target enter data map(alloc:een_rescaled_e[0:elec_num*elec_num*(cord_num+1)*walk_num],een_rescaled_n[0:M*N*K],tmp_c_gpu[0:sizeof(tmp_c_gpu)/sizeof(double)]) + #pragma omp target enter data map(alloc:een_rescaled_e[0:elec_num*elec_num*(cord_num+1)*walk_num],een_rescaled_n[0:M*N*walk_num],tmp_c[0:elec_num*nucl_num*(cord_num+1)*cord_num*walk_num]) #pragma omp target data use_device_ptr(een_rescaled_e,een_rescaled_n,tmp_c) { + + for (int nw=0; nw < walk_num; ++nw) { for (int i=0; i Date: Wed, 6 Apr 2022 16:26:35 +0200 Subject: [PATCH 052/111] Cleaning --- org/qmckl_jastrow.org | 1248 +++++++++++++++++++++-------------------- org/qmckl_mo.org | 2 - 2 files changed, 646 insertions(+), 604 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 35003f5..666da47 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -151,7 +151,6 @@ int main() { | ~factor_en_deriv_e_date~ | ~uint64_t~ | out | Keep track of the date for the en derivative | | ~factor_een_deriv_e~ | ~double[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part | | ~factor_een_deriv_e_date~ | ~uint64_t~ | out | Keep track of the date for the een derivative | - | ~offload_type~ | ~qmckl_jastrow_offload_type~ | in | Enum type to change offload type at runtime | computed data: @@ -328,14 +327,6 @@ kappa_inv = 1.0/kappa ** Data structure -#+begin_src c :comments org :tangle (eval h_type) -typedef enum qmckl_jastrow_offload_type{ - OFFLOAD_NONE, - OFFLOAD_OPENACC, - OFFLOAD_CUBLAS -} qmckl_jastrow_offload_type; -#+end_src - #+begin_src c :comments org :tangle (eval h_private_type) typedef struct qmckl_jastrow_struct{ int32_t uninitialized; @@ -381,7 +372,10 @@ typedef struct qmckl_jastrow_struct{ uint64_t een_rescaled_n_deriv_e_date; bool provided; char * type; - qmckl_jastrow_offload_type offload_type; + + #ifdef HAVE_HPC + bool gpu_offload; + #endif } qmckl_jastrow_struct; #+end_src @@ -426,7 +420,6 @@ qmckl_exit_code qmckl_get_jastrow_type_nucl_vector (qmckl_context context, int qmckl_exit_code qmckl_get_jastrow_aord_vector (qmckl_context context, double * const aord_vector, const int64_t size_max); qmckl_exit_code qmckl_get_jastrow_bord_vector (qmckl_context context, double * const bord_vector, const int64_t size_max); qmckl_exit_code qmckl_get_jastrow_cord_vector (qmckl_context context, double * const cord_vector, const int64_t size_max); -qmckl_exit_code qmckl_get_jastrow_offload_type (qmckl_context context, qmckl_jastrow_offload_type * const offload_type); #+end_src Along with these core functions, calculation of the jastrow factor @@ -724,32 +717,6 @@ qmckl_get_jastrow_cord_vector (const qmckl_context context, return QMCKL_SUCCESS; } -qmckl_exit_code qmckl_get_jastrow_offload_type (const qmckl_context context, qmckl_jastrow_offload_type* const offload_type) { - - if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { - return (char) 0; - } - - if (offload_type == NULL) { - return qmckl_failwith( context, - QMCKL_INVALID_ARG_2, - "qmckl_get_jastrow_offload_type", - "offload_type is a null pointer"); - } - - qmckl_context_struct* const ctx = (qmckl_context_struct*) context; - assert (ctx != NULL); - - int32_t mask = 1 << 0; - - if ( (ctx->jastrow.uninitialized & mask) != 0) { - return QMCKL_NOT_PROVIDED; - } - - *offload_type = ctx->jastrow.offload_type; - return QMCKL_SUCCESS; -} - #+end_src ** Initialization functions @@ -764,7 +731,6 @@ qmckl_exit_code qmckl_set_jastrow_type_nucl_vector (qmckl_context context, con qmckl_exit_code qmckl_set_jastrow_aord_vector (qmckl_context context, const double * aord_vector, const int64_t size_max); qmckl_exit_code qmckl_set_jastrow_bord_vector (qmckl_context context, const double * bord_vector, const int64_t size_max); qmckl_exit_code qmckl_set_jastrow_cord_vector (qmckl_context context, const double * cord_vector, const int64_t size_max); -qmckl_exit_code qmckl_set_jastrow_offload_type (qmckl_context context, const qmckl_jastrow_offload_type offload_type); #+end_src #+NAME:pre2 @@ -1101,14 +1067,6 @@ qmckl_set_jastrow_cord_vector(qmckl_context context, <> } -qmckl_exit_code -qmckl_set_jastrow_offload_type(qmckl_context context, const qmckl_jastrow_offload_type offload_type) -{ -<> - ctx->jastrow.offload_type = offload_type; - return QMCKL_SUCCESS; -} - #+end_src When the required information is completely entered, other data structures are @@ -1155,6 +1113,13 @@ qmckl_exit_code qmckl_finalize_jastrow(qmckl_context context) { NULL); } + /* Decide if the Jastrow if offloaded on GPU or not */ +#if defined(HAVE_HPC) && (defined(HAVE_CUBLAS_OFFLOAD) || defined(HAVE_OPENACC_OFFLOAD) || defined(HAVE_OPENMP_OFFLOAD)) + ctx->jastrow.gpu_offload = true; // ctx->electron.num > 100; +#else + ctx->jastrow.gpu_offload = false; +#endif + qmckl_exit_code rc = QMCKL_SUCCESS; return rc; @@ -1540,16 +1505,16 @@ qmckl_exit_code qmckl_compute_asymp_jasb ( } #+end_src - #+CALL: generate_c_header(table=qmckl_asymp_jasb_args,rettyp=get_value("CRetType"),fname=get_value("Name")) +# #+CALL: generate_c_header(table=qmckl_asymp_jasb_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+RESULTS: - #+begin_src c :tangle (eval h_func) :comments org + #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_asymp_jasb ( - const qmckl_context context, - const int64_t bord_num, - const double* bord_vector, - const double rescale_factor_kappa_ee, - double* const asymp_jasb ); + const qmckl_context context, + const int64_t bord_num, + const double* bord_vector, + const double rescale_factor_kappa_ee, + double* const asymp_jasb ); #+end_src @@ -1892,19 +1857,19 @@ qmckl_exit_code qmckl_compute_factor_ee ( #+end_src #+CALL: generate_c_header(table=qmckl_factor_ee_args,rettyp=get_value("CRetType"),fname=get_value("Name")) - + #+RESULTS: - #+begin_src c :tangle (eval h_func) :comments org + #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_factor_ee ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t up_num, - const int64_t bord_num, - const double* bord_vector, - const double* ee_distance_rescaled, - const double* asymp_jasb, - double* const factor_ee ); + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t up_num, + const int64_t bord_num, + const double* bord_vector, + const double* ee_distance_rescaled, + const double* asymp_jasb, + double* const factor_ee ); #+end_src @@ -2202,21 +2167,21 @@ integer function qmckl_compute_factor_ee_deriv_e_f( & end function qmckl_compute_factor_ee_deriv_e_f #+end_src - #+CALL: generate_c_header(table=qmckl_factor_ee_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) +# #+CALL: generate_c_header(table=qmckl_factor_ee_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+RESULTS: - #+begin_src c :tangle (eval h_func) :comments org + #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_factor_ee_deriv_e ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t up_num, - const int64_t bord_num, - const double* bord_vector, - const double* ee_distance_rescaled, - const double* ee_distance_rescaled_deriv_e, - const double* asymp_jasb, - double* const factor_ee_deriv_e ); + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t up_num, + const int64_t bord_num, + const double* bord_vector, + const double* ee_distance_rescaled, + const double* ee_distance_rescaled_deriv_e, + const double* asymp_jasb, + double* const factor_ee_deriv_e ); #+end_src @@ -2224,8 +2189,8 @@ end function qmckl_compute_factor_ee_deriv_e_f #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none -integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e & - (context, & + integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e & + (context, & walk_num, & elec_num, & up_num, & @@ -2235,7 +2200,7 @@ integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e & ee_distance_rescaled_deriv_e, & asymp_jasb, & factor_ee_deriv_e) & - bind(C) result(info) + bind(C) result(info) use, intrinsic :: iso_c_binding implicit none @@ -2245,7 +2210,7 @@ integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e & integer (c_int64_t) , intent(in) , value :: elec_num integer (c_int64_t) , intent(in) , value :: up_num integer (c_int64_t) , intent(in) , value :: bord_num - real (c_double ) , intent(in) :: bord_vector(bord_num + 1) + real (c_double ) , intent(in) :: bord_vector(bord_num+1) real (c_double ) , intent(in) :: ee_distance_rescaled(elec_num,elec_num,walk_num) real (c_double ) , intent(in) :: ee_distance_rescaled_deriv_e(elec_num,elec_num,4,walk_num) real (c_double ) , intent(in) :: asymp_jasb(2) @@ -2253,7 +2218,7 @@ integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e & integer(c_int32_t), external :: qmckl_compute_factor_ee_deriv_e_f info = qmckl_compute_factor_ee_deriv_e_f & - (context, & + (context, & walk_num, & elec_num, & up_num, & @@ -2676,21 +2641,20 @@ qmckl_exit_code qmckl_compute_factor_en ( #+end_src - #+CALL: generate_c_header(table=qmckl_factor_en_args,rettyp=get_value("CRetType"),fname=get_value("Name")) +# #+CALL: generate_c_header(table=qmckl_factor_en_args,rettyp=get_value("CRetType"),fname=get_value("Name")) - #+RESULTS: - #+begin_src c :tangle (eval h_func) :comments org + #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_factor_en ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t type_nucl_num, - const int64_t* type_nucl_vector, - const int64_t aord_num, - const double* aord_vector, - const double* en_distance_rescaled, - double* const factor_en ); + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t type_nucl_num, + const int64_t* type_nucl_vector, + const int64_t aord_num, + const double* aord_vector, + const double* en_distance_rescaled, + double* const factor_en ); #+end_src @@ -2970,22 +2934,21 @@ integer function qmckl_compute_factor_en_deriv_e_f( & end function qmckl_compute_factor_en_deriv_e_f #+end_src - #+CALL: generate_c_header(table=qmckl_factor_en_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) +# #+CALL: generate_c_header(table=qmckl_factor_en_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) - #+RESULTS: - #+begin_src c :tangle (eval h_func) :comments org + #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_factor_en_deriv_e ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t type_nucl_num, - const int64_t* type_nucl_vector, - const int64_t aord_num, - const double* aord_vector, - const double* en_distance_rescaled, - const double* en_distance_rescaled_deriv_e, - double* const factor_en_deriv_e ); + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t type_nucl_num, + const int64_t* type_nucl_vector, + const int64_t aord_num, + const double* aord_vector, + const double* en_distance_rescaled, + const double* en_distance_rescaled_deriv_e, + double* const factor_en_deriv_e ); #+end_src @@ -2994,7 +2957,7 @@ end function qmckl_compute_factor_en_deriv_e_f #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_factor_en_deriv_e & - (context, & + (context, & walk_num, & elec_num, & nucl_num, & @@ -3005,7 +2968,7 @@ end function qmckl_compute_factor_en_deriv_e_f en_distance_rescaled, & en_distance_rescaled_deriv_e, & factor_en_deriv_e) & - bind(C) result(info) + bind(C) result(info) use, intrinsic :: iso_c_binding implicit none @@ -3017,14 +2980,14 @@ end function qmckl_compute_factor_en_deriv_e_f integer (c_int64_t) , intent(in) , value :: type_nucl_num integer (c_int64_t) , intent(in) :: type_nucl_vector(nucl_num) integer (c_int64_t) , intent(in) , value :: aord_num - real (c_double ) , intent(in) :: aord_vector(aord_num + 1, type_nucl_num) + real (c_double ) , intent(in) :: aord_vector(type_nucl_num,aord_num+1) real (c_double ) , intent(in) :: en_distance_rescaled(elec_num,nucl_num,walk_num) real (c_double ) , intent(in) :: en_distance_rescaled_deriv_e(elec_num,nucl_num,4,walk_num) real (c_double ) , intent(out) :: factor_en_deriv_e(elec_num,4,walk_num) integer(c_int32_t), external :: qmckl_compute_factor_en_deriv_e_f info = qmckl_compute_factor_en_deriv_e_f & - (context, & + (context, & walk_num, & elec_num, & nucl_num, & @@ -3366,18 +3329,17 @@ integer function qmckl_compute_een_rescaled_e_f( & end function qmckl_compute_een_rescaled_e_f #+end_src - #+CALL: generate_c_header(table=qmckl_factor_een_rescaled_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) +# #+CALL: generate_c_header(table=qmckl_factor_een_rescaled_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) - #+RESULTS: - #+begin_src c :tangle (eval h_func) :comments org + #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_een_rescaled_e ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t cord_num, - const double rescale_factor_kappa_ee, - const double* ee_distance, - double* const een_rescaled_e ); + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t cord_num, + const double rescale_factor_kappa_ee, + const double* ee_distance, + double* const een_rescaled_e ); #+end_src #+CALL: generate_c_interface(table=qmckl_factor_een_rescaled_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) @@ -3385,9 +3347,8 @@ end function qmckl_compute_een_rescaled_e_f #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_een_rescaled_e & - (context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, & - ee_distance, een_rescaled_e) & - bind(C) result(info) + (context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, ee_distance, een_rescaled_e) & + bind(C) result(info) use, intrinsic :: iso_c_binding implicit none @@ -3402,7 +3363,7 @@ end function qmckl_compute_een_rescaled_e_f integer(c_int32_t), external :: qmckl_compute_een_rescaled_e_f info = qmckl_compute_een_rescaled_e_f & - (context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, ee_distance, een_rescaled_e) + (context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, ee_distance, een_rescaled_e) end function qmckl_compute_een_rescaled_e #+end_src @@ -3597,7 +3558,7 @@ qmckl_exit_code qmckl_provide_een_rescaled_e_deriv_e(qmckl_context context) *** Compute :PROPERTIES: - :Name: qmckl_compute_een_rescaled_e_deriv_e + :Name: qmckl_compute_factor_een_rescaled_e_deriv_e :CRetType: qmckl_exit_code :FRetType: qmckl_exit_code :END: @@ -3704,21 +3665,20 @@ integer function qmckl_compute_factor_een_rescaled_e_deriv_e_f( & end function qmckl_compute_factor_een_rescaled_e_deriv_e_f #+end_src - #+CALL: generate_c_header(table=qmckl_factor_een_rescaled_e_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) +# #+CALL: generate_c_header(table=qmckl_factor_een_rescaled_e_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) - #+RESULTS: - #+begin_src c :tangle (eval h_func) :comments org - qmckl_exit_code qmckl_compute_factor_een_rescaled_e_deriv_e ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t cord_num, - const double rescale_factor_kappa_ee, - const double* coord_new, - const double* ee_distance, - const double* een_rescaled_e, - double* const een_rescaled_e_deriv_e ); - #+end_src + #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none + qmckl_exit_code qmckl_compute_factor_een_rescaled_e_deriv_e ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t cord_num, + const double rescale_factor_kappa_ee, + const double* coord_new, + const double* ee_distance, + const double* een_rescaled_e, + double* const een_rescaled_e_deriv_e ); + #+end_src #+CALL: generate_c_interface(table=qmckl_factor_een_rescaled_e_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) @@ -3726,7 +3686,7 @@ end function qmckl_compute_factor_een_rescaled_e_deriv_e_f #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_factor_een_rescaled_e_deriv_e & - (context, & + (context, & walk_num, & elec_num, & cord_num, & @@ -3735,7 +3695,7 @@ end function qmckl_compute_factor_een_rescaled_e_deriv_e_f ee_distance, & een_rescaled_e, & een_rescaled_e_deriv_e) & - bind(C) result(info) + bind(C) result(info) use, intrinsic :: iso_c_binding implicit none @@ -3752,7 +3712,7 @@ end function qmckl_compute_factor_een_rescaled_e_deriv_e_f integer(c_int32_t), external :: qmckl_compute_factor_een_rescaled_e_deriv_e_f info = qmckl_compute_factor_een_rescaled_e_deriv_e_f & - (context, & + (context, & walk_num, & elec_num, & cord_num, & @@ -4126,19 +4086,18 @@ qmckl_exit_code qmckl_compute_een_rescaled_n ( } #+end_src - #+CALL: generate_c_header(table=qmckl_factor_een_rescaled_n_args,rettyp=get_value("CRetType"),fname=get_value("Name")) +# #+CALL: generate_c_header(table=qmckl_factor_een_rescaled_n_args,rettyp=get_value("CRetType"),fname=get_value("Name")) - #+RESULTS: - #+begin_src c :tangle (eval h_func) :comments org + #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_een_rescaled_n ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t cord_num, - const double rescale_factor_kappa_en, - const double* en_distance, - double* const een_rescaled_n ); + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t cord_num, + const double rescale_factor_kappa_en, + const double* en_distance, + double* const een_rescaled_n ); #+end_src *** Test @@ -4433,22 +4392,21 @@ integer function qmckl_compute_factor_een_rescaled_n_deriv_e_f( & end function qmckl_compute_factor_een_rescaled_n_deriv_e_f #+end_src - #+CALL: generate_c_header(table=qmckl_compute_factor_een_rescaled_n_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) +# #+CALL: generate_c_header(table=qmckl_compute_factor_een_rescaled_n_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) - #+RESULTS: - #+begin_src c :tangle (eval h_func) :comments org + #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_factor_een_rescaled_n_deriv_e ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t cord_num, - const double rescale_factor_kappa_en, - const double* coord_new, - const double* coord, - const double* en_distance, - const double* een_rescaled_n, - double* const een_rescaled_n_deriv_e ); + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t cord_num, + const double rescale_factor_kappa_en, + const double* coord_new, + const double* coord, + const double* en_distance, + const double* een_rescaled_n, + double* const een_rescaled_n_deriv_e ); #+end_src #+CALL: generate_c_interface(table=qmckl_compute_factor_een_rescaled_n_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) @@ -4456,7 +4414,7 @@ end function qmckl_compute_factor_een_rescaled_n_deriv_e_f #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_factor_een_rescaled_n_deriv_e & - (context, & + (context, & walk_num, & elec_num, & nucl_num, & @@ -4467,7 +4425,7 @@ end function qmckl_compute_factor_een_rescaled_n_deriv_e_f en_distance, & een_rescaled_n, & een_rescaled_n_deriv_e) & - bind(C) result(info) + bind(C) result(info) use, intrinsic :: iso_c_binding implicit none @@ -4481,12 +4439,12 @@ end function qmckl_compute_factor_een_rescaled_n_deriv_e_f real (c_double ) , intent(in) :: coord_new(elec_num,3,walk_num) real (c_double ) , intent(in) :: coord(nucl_num,3) real (c_double ) , intent(in) :: en_distance(nucl_num,elec_num,walk_num) - real (c_double ) , intent(in) :: een_rescaled_n(0:cord_num,nucl_num,elec_num,walk_num) + real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num) real (c_double ) , intent(out) :: een_rescaled_n_deriv_e(elec_num,4,nucl_num,0:cord_num,walk_num) integer(c_int32_t), external :: qmckl_compute_factor_een_rescaled_n_deriv_e_f info = qmckl_compute_factor_een_rescaled_n_deriv_e_f & - (context, & + (context, & walk_num, & elec_num, & nucl_num, & @@ -4891,64 +4849,54 @@ qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context) } /* Choose the correct compute function (depending on offload type) */ - switch(ctx->jastrow.offload_type) { - case OFFLOAD_OPENACC: - #ifdef HAVE_OPENACC_OFFLOAD - rc = - qmckl_compute_tmp_c_acc_offload(context, - ctx->jastrow.cord_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->electron.walk_num, - ctx->jastrow.een_rescaled_e, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.tmp_c); - #else - rc = qmckl_compute_tmp_c(context, - ctx->jastrow.cord_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->electron.walk_num, - ctx->jastrow.een_rescaled_e, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.tmp_c); - - #endif - break; - case OFFLOAD_CUBLAS: - #ifdef HAVE_CUBLAS_OFFLOAD - rc = - qmckl_compute_tmp_c_cublas_offload(context, - ctx->jastrow.cord_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->electron.walk_num, - ctx->jastrow.een_rescaled_e, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.tmp_c); - #else - rc = qmckl_compute_tmp_c(context, - ctx->jastrow.cord_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->electron.walk_num, - ctx->jastrow.een_rescaled_e, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.tmp_c); - #endif - break; - default: - rc = qmckl_compute_tmp_c(context, - ctx->jastrow.cord_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->electron.walk_num, - ctx->jastrow.een_rescaled_e, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.tmp_c); - break; +#ifdef HAVE_HPC + const bool gpu_offload = ctx->jastrow.gpu_offload; +#else + const bool gpu_offload = false; +#endif + + if (gpu_offload) { +#ifdef HAVE_CUBLAS_OFFLOAD + rc = qmckl_compute_tmp_c_cublas_offload(context, + ctx->jastrow.cord_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->electron.walk_num, + ctx->jastrow.een_rescaled_e, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.tmp_c); +#elif HAVE_OPENACC_OFFLOAD + rc = qmckl_compute_tmp_c_acc_offload(context, + ctx->jastrow.cord_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->electron.walk_num, + ctx->jastrow.een_rescaled_e, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.tmp_c); +#elif HAVE_OPENMP_OFFLOAD + rc = qmckl_compute_tmp_c_omp_offload(context, + ctx->jastrow.cord_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->electron.walk_num, + ctx->jastrow.een_rescaled_e, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.tmp_c); +#else + rc = QMCKL_FAILURE; +#endif + } else { + rc = qmckl_compute_tmp_c(context, + ctx->jastrow.cord_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->electron.walk_num, + ctx->jastrow.een_rescaled_e, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.tmp_c); } - + ctx->jastrow.tmp_c_date = ctx->date; } @@ -4988,18 +4936,44 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) ctx->jastrow.dtmp_c = dtmp_c; } - switch(ctx->jastrow.offload_type) { - case OFFLOAD_OPENACC: - #ifdef HAVE_OPENACC_OFFLOAD - rc = qmckl_compute_dtmp_c_acc_offload(context, - ctx->jastrow.cord_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->electron.walk_num, - ctx->jastrow.een_rescaled_e_deriv_e, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.dtmp_c); - #else +#ifdef HAVE_HPC + const bool gpu_offload = ctx->jastrow.gpu_offload; +#else + const bool gpu_offload = false; +#endif + + if (gpu_offload) { +#ifdef HAVE_CUBLAS_OFFLOAD + rc = qmckl_compute_dtmp_c_cublas_offload(context, + ctx->jastrow.cord_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->electron.walk_num, + ctx->jastrow.een_rescaled_e_deriv_e, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.dtmp_c); +#elif HAVE_OPENACC_OFFLOAD + rc = qmckl_compute_dtmp_c_acc_offload(context, + ctx->jastrow.cord_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->electron.walk_num, + ctx->jastrow.een_rescaled_e_deriv_e, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.dtmp_c); +#elif HAVE_OPENMP_OFFLOAD + rc = qmckl_compute_dtmp_c_omp_offload(context, + ctx->jastrow.cord_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->electron.walk_num, + ctx->jastrow.een_rescaled_e_deriv_e, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.dtmp_c); +#else + rc = QMCKL_FAILURE; +#endif + } else { rc = qmckl_compute_dtmp_c(context, ctx->jastrow.cord_num, ctx->electron.num, @@ -5008,39 +4982,6 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) ctx->jastrow.een_rescaled_e_deriv_e, ctx->jastrow.een_rescaled_n, ctx->jastrow.dtmp_c); - #endif - break; - case OFFLOAD_CUBLAS: - #ifdef HAVE_CUBLAS_OFFLOAD - rc = qmckl_compute_dtmp_c_acc_offload(context, - ctx->jastrow.cord_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->electron.walk_num, - ctx->jastrow.een_rescaled_e_deriv_e, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.dtmp_c); - #else - rc = qmckl_compute_dtmp_c(context, - ctx->jastrow.cord_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->electron.walk_num, - ctx->jastrow.een_rescaled_e_deriv_e, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.dtmp_c); - #endif - break; - default: - rc = qmckl_compute_dtmp_c(context, - ctx->jastrow.cord_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->electron.walk_num, - ctx->jastrow.een_rescaled_e_deriv_e, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.dtmp_c); - break; } if (rc != QMCKL_SUCCESS) { @@ -5148,14 +5089,13 @@ qmckl_exit_code qmckl_compute_dim_cord_vect ( } #+end_src - #+CALL: generate_c_header(table=qmckl_factor_dim_cord_vect_args,rettyp=get_value("CRetType"),fname=get_value("Name")) +# #+CALL: generate_c_header(table=qmckl_factor_dim_cord_vect_args,rettyp=get_value("CRetType"),fname=get_value("Name")) - #+RESULTS: - #+begin_src c :tangle (eval h_func) :comments org + #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_dim_cord_vect ( - const qmckl_context context, - const int64_t cord_num, - int64_t* const dim_cord_vect ); + const qmckl_context context, + const int64_t cord_num, + int64_t* const dim_cord_vect ); #+end_src @@ -5224,18 +5164,17 @@ integer function qmckl_compute_cord_vect_full_f( & end function qmckl_compute_cord_vect_full_f #+end_src - #+CALL: generate_c_header(table=qmckl_factor_cord_vect_full_args,rettyp=get_value("CRetType"),fname=get_value("Name")) +# #+CALL: generate_c_header(table=qmckl_factor_cord_vect_full_args,rettyp=get_value("CRetType"),fname=get_value("Name")) - #+RESULTS: - #+begin_src c :tangle (eval h_func) :comments org + #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_cord_vect_full ( - const qmckl_context context, - const int64_t nucl_num, - const int64_t dim_cord_vect, - const int64_t type_nucl_num, - const int64_t* type_nucl_vector, - const double* cord_vector, - double* const cord_vect_full ); + const qmckl_context context, + const int64_t nucl_num, + const int64_t dim_cord_vect, + const int64_t type_nucl_num, + const int64_t* type_nucl_vector, + const double* cord_vector, + double* const cord_vect_full ); #+end_src @@ -5244,8 +5183,8 @@ end function qmckl_compute_cord_vect_full_f #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_cord_vect_full & - (context, nucl_num, dim_cord_vect, type_nucl_num, type_nucl_vector, cord_vector, cord_vect_full) & - bind(C) result(info) + (context, nucl_num, dim_cord_vect, type_nucl_num, type_nucl_vector, cord_vector, cord_vect_full) & + bind(C) result(info) use, intrinsic :: iso_c_binding implicit none @@ -5260,7 +5199,7 @@ end function qmckl_compute_cord_vect_full_f integer(c_int32_t), external :: qmckl_compute_cord_vect_full_f info = qmckl_compute_cord_vect_full_f & - (context, nucl_num, dim_cord_vect, type_nucl_num, type_nucl_vector, cord_vector, cord_vect_full) + (context, nucl_num, dim_cord_vect, type_nucl_num, type_nucl_vector, cord_vector, cord_vect_full) end function qmckl_compute_cord_vect_full #+end_src @@ -5381,15 +5320,14 @@ qmckl_exit_code qmckl_compute_lkpm_combined_index ( } #+end_src - #+CALL: generate_c_header(table=qmckl_factor_lkpm_combined_index_args,rettyp=get_value("CRetType"),fname=get_value("Name")) +# #+CALL: generate_c_header(table=qmckl_factor_lkpm_combined_index_args,rettyp=get_value("CRetType"),fname=get_value("Name")) - #+RESULTS: - #+begin_src c :tangle (eval h_func) :comments org + #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_lkpm_combined_index ( - const qmckl_context context, - const int64_t cord_num, - const int64_t dim_cord_vect, - int64_t* const lkpm_combined_index ); + const qmckl_context context, + const int64_t cord_num, + const int64_t dim_cord_vect, + int64_t* const lkpm_combined_index ); #+end_src @@ -5413,6 +5351,38 @@ qmckl_exit_code qmckl_compute_lkpm_combined_index ( | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor | | ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | out | vector of non-zero coefficients | + #+begin_src c :comments org :tangle (eval c) :noweb yes +qmckl_exit_code qmckl_compute_tmp_c (const qmckl_context context, + const int64_t cord_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t walk_num, + const double* een_rescaled_e, + const double* een_rescaled_n, + double* const tmp_c ) +{ +#ifdef HAVE_HPC + return qmckl_compute_tmp_c_hpc(context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e, een_rescaled_n, tmp_c); +#else + return qmckl_compute_tmp_c_doc(context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e, een_rescaled_n, tmp_c); +#endif +} + #+end_src + +# #+CALL: generate_c_header(table=qmckl_factor_tmp_c_args,rettyp=get_value("CRetType"),fname="qmckl_compute_tmp_c") + + #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none + qmckl_exit_code qmckl_compute_tmp_c ( + const qmckl_context context, + const int64_t cord_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t walk_num, + const double* een_rescaled_e, + const double* een_rescaled_n, + double* const tmp_c ); + #+end_src + #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_tmp_c_doc_f( & context, cord_num, elec_num, nucl_num, & @@ -5481,8 +5451,20 @@ integer function qmckl_compute_tmp_c_doc_f( & end function qmckl_compute_tmp_c_doc_f #+end_src -#+CALL: generate_c_interface(table=qmckl_factor_tmp_c_args,rettyp=get_value("FRetType"),fname="qmckl_compute_tmp_c_doc") + #+begin_src c :tangle (eval h_private_func) :comments org +qmckl_exit_code qmckl_compute_tmp_c_doc ( + const qmckl_context context, + const int64_t cord_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t walk_num, + const double* een_rescaled_e, + const double* een_rescaled_n, + double* const tmp_c ); + #+end_src + #+CALL: generate_c_interface(table=qmckl_factor_tmp_c_args,rettyp=get_value("FRetType"),fname="qmckl_compute_tmp_c_doc") + #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_tmp_c_doc & @@ -5508,6 +5490,7 @@ integer(c_int32_t) function qmckl_compute_tmp_c_doc & end function qmckl_compute_tmp_c_doc #+end_src +**** CPU :noexport: #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_tmp_c_hpc ( @@ -5559,16 +5542,15 @@ qmckl_exit_code qmckl_compute_tmp_c_hpc ( const int64_t bf = elec_num*nucl_num*(cord_num+1); const int64_t cf = bf; +#ifdef HAVE_OPENMP +#pragma omp parallel for collapse(2) +#endif for (int64_t nw=0; nw < walk_num; ++nw) { for (int64_t i=0; i Date: Wed, 6 Apr 2022 17:04:00 +0200 Subject: [PATCH 053/111] Ok for openmp and Cublas --- org/qmckl_jastrow.org | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 2ac3438..5d164ad 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -5528,7 +5528,7 @@ qmckl_exit_code qmckl_compute_tmp_c_cuBlas ( const int64_t bf = elec_num*nucl_num*(cord_num+1); const int64_t cf = bf; - #pragma omp target enter data map(alloc:een_rescaled_e[0:elec_num*elec_num*(cord_num+1)*walk_num],een_rescaled_n[0:M*N*walk_num],tmp_c[0:elec_num*nucl_num*(cord_num+1)*cord_num*walk_num]) + #pragma omp target enter data map(to:een_rescaled_e[0:elec_num*elec_num*(cord_num+1)*walk_num],een_rescaled_n[0:M*N*walk_num],tmp_c[0:elec_num*nucl_num*(cord_num+1)*cord_num*walk_num]) #pragma omp target data use_device_ptr(een_rescaled_e,een_rescaled_n,tmp_c) { From 9cef7048d3482a20a6150494bfa47554023d6a33 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 6 Apr 2022 17:10:23 +0200 Subject: [PATCH 054/111] Fix CI --- org/qmckl_jastrow.org | 2 -- 1 file changed, 2 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 9173a43..c4f2e28 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -1116,8 +1116,6 @@ qmckl_exit_code qmckl_finalize_jastrow(qmckl_context context) { /* Decide if the Jastrow if offloaded on GPU or not */ #if defined(HAVE_HPC) && (defined(HAVE_CUBLAS_OFFLOAD) || defined(HAVE_OPENACC_OFFLOAD) || defined(HAVE_OPENMP_OFFLOAD)) ctx->jastrow.gpu_offload = true; // ctx->electron.num > 100; -#else - ctx->jastrow.gpu_offload = false; #endif qmckl_exit_code rc = QMCKL_SUCCESS; From 3ea90bc4a5042b1e2f43bfc1af857cbe3efa00e8 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 6 Apr 2022 17:11:21 +0200 Subject: [PATCH 055/111] OpenMP --- org/qmckl_jastrow.org | 32 +++++++++++--------------------- 1 file changed, 11 insertions(+), 21 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 9173a43..1fd0d47 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -5969,13 +5969,13 @@ qmckl_compute_tmp_c_omp_offload (const qmckl_context context, const int64_t size_e = walk_num*(cord_num+1)*elec_num*elec_num; const int64_t size_n = walk_num*(cord_num+1)*nucl_num*elec_num; -#pragma omp parallel copyout(tmp_c [0:size_tmp_c]) copyin(een_rescaled_e[0:size_e], een_rescaled_n[0:size_n]) - { -#pragma omp loop independent gang worker vector - for (int64_t i=0 ; i Date: Wed, 6 Apr 2022 17:58:05 +0200 Subject: [PATCH 056/111] First working OpenMP version --- org/qmckl_jastrow.org | 26 ++++++++++---------------- 1 file changed, 10 insertions(+), 16 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index dd2722a..79183a6 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -5869,10 +5869,6 @@ qmckl_exit_code qmckl_compute_tmp_c_acc_offload (const qmckl_context context, #pragma acc parallel copyout(tmp_c [0:size_tmp_c]) copyin(een_rescaled_e[0:size_e], een_rescaled_n[0:size_n]) { -#pragma acc loop independent gang worker vector - for (int64_t i=0 ; i Date: Thu, 7 Apr 2022 13:33:50 +0200 Subject: [PATCH 057/111] Fix build --- org/qmckl_jastrow.org | 742 +++++++++++++++++++----------------------- 1 file changed, 334 insertions(+), 408 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 269d3fd..b9981b5 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -109,11 +109,6 @@ int main() { #include -#include -#include "cublas_v2.h" - - - #include #include "qmckl.h" @@ -122,6 +117,13 @@ int main() { #include "qmckl_memory_private_func.h" #include "qmckl_jastrow_private_func.h" #include "qmckl_jastrow_private_type.h" + +#ifdef HAVE_CUBLAS_OFFLOAD +#include +#include "cublas_v2.h" +#endif + + #+end_src * Context @@ -1123,7 +1125,7 @@ qmckl_exit_code qmckl_finalize_jastrow(qmckl_context context) { #if defined(HAVE_HPC) && (defined(HAVE_CUBLAS_OFFLOAD) || defined(HAVE_OPENACC_OFFLOAD) || defined(HAVE_OPENMP_OFFLOAD)) ctx->jastrow.gpu_offload = true; // ctx->electron.num > 100; #endif - + qmckl_exit_code rc = QMCKL_SUCCESS; return rc; @@ -1517,7 +1519,7 @@ qmckl_exit_code qmckl_compute_asymp_jasb ( const int64_t bord_num, const double* bord_vector, const double rescale_factor_kappa_ee, - double* const asymp_jasb ); + double* const asymp_jasb ); #+end_src @@ -1808,21 +1810,21 @@ qmckl_exit_code qmckl_compute_factor_ee ( int ipar; // can we use a smaller integer? double x, x1, spin_fact, power_ser; - if (context == QMCKL_NULL_CONTEXT) { + if (context == QMCKL_NULL_CONTEXT) { return QMCKL_INVALID_CONTEXT; - } + } if (walk_num <= 0) { return QMCKL_INVALID_ARG_2; } - + if (elec_num <= 0) { return QMCKL_INVALID_ARG_3; - } + } if (bord_num <= 0) { return QMCKL_INVALID_ARG_4; - } + } for (int nw = 0; nw < walk_num; ++nw) { factor_ee[nw] = 0.0; // put init array here. @@ -1833,9 +1835,9 @@ qmckl_exit_code qmckl_compute_factor_ee ( x1 = x; power_ser = 0.0; spin_fact = 1.0; - ipar = 0; // index of asymp_jasb + ipar = 0; // index of asymp_jasb - for (int p = 1; p < bord_num; ++p) { + for (int p = 1; p < bord_num; ++p) { x = x * x1; power_ser = power_ser + bord_vector[p + 1] * x; } @@ -1844,7 +1846,7 @@ qmckl_exit_code qmckl_compute_factor_ee ( spin_fact = 0.5; ipar = 1; } - + factor_ee[nw] = factor_ee[nw] + spin_fact * bord_vector[0] * \ x1 / \ (1.0 + bord_vector[1] * \ @@ -1860,7 +1862,7 @@ qmckl_exit_code qmckl_compute_factor_ee ( #+end_src # #+CALL: generate_c_header(table=qmckl_factor_ee_args,rettyp=get_value("CRetType"),fname=get_value("Name")) - + #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_factor_ee ( const qmckl_context context, @@ -1871,7 +1873,7 @@ qmckl_exit_code qmckl_compute_factor_ee ( const double* bord_vector, const double* ee_distance_rescaled, const double* asymp_jasb, - double* const factor_ee ); + double* const factor_ee ); #+end_src @@ -2183,7 +2185,7 @@ end function qmckl_compute_factor_ee_deriv_e_f const double* ee_distance_rescaled, const double* ee_distance_rescaled_deriv_e, const double* asymp_jasb, - double* const factor_ee_deriv_e ); + double* const factor_ee_deriv_e ); #+end_src @@ -2457,7 +2459,7 @@ qmckl_exit_code qmckl_provide_factor_en(qmckl_context context) if (rc != QMCKL_SUCCESS) { return rc; } - + ctx->jastrow.factor_en_date = ctx->date; } @@ -2556,7 +2558,7 @@ integer function qmckl_compute_factor_en_f( & end function qmckl_compute_factor_en_f #+end_src - + #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_factor_en ( @@ -2625,7 +2627,7 @@ qmckl_exit_code qmckl_compute_factor_en ( x1 = x; power_ser = 0.0; - for (int p = 2; p < aord_num+1; ++p) { + for (int p = 2; p < aord_num+1; ++p) { x = x * x1; power_ser = power_ser + aord_vector[(p+1)-1 + (type_nucl_vector[a]-1) * aord_num] * x; } @@ -2656,7 +2658,7 @@ qmckl_exit_code qmckl_compute_factor_en ( const int64_t aord_num, const double* aord_vector, const double* en_distance_rescaled, - double* const factor_en ); + double* const factor_en ); #+end_src @@ -2950,7 +2952,7 @@ end function qmckl_compute_factor_en_deriv_e_f const double* aord_vector, const double* en_distance_rescaled, const double* en_distance_rescaled_deriv_e, - double* const factor_en_deriv_e ); + double* const factor_en_deriv_e ); #+end_src @@ -3343,7 +3345,7 @@ end function qmckl_compute_een_rescaled_e_doc_f const int64_t cord_num, const double rescale_factor_kappa_ee, const double* ee_distance, - double* const een_rescaled_e ); + double* const een_rescaled_e ); #+end_src #+CALL: generate_c_interface(table=qmckl_factor_een_rescaled_e_args,rettyp=get_value("CRetType"),fname="qmckl_compute_een_rescaled_e_doc") @@ -3382,13 +3384,13 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc ( const double rescale_factor_kappa_ee, const double* ee_distance, double* const een_rescaled_e ) { - - double *een_rescaled_e_ij; + + double *een_rescaled_e_ij; double x; const int64_t elec_pairs = (elec_num * (elec_num - 1)) / 2; const int64_t len_een_ij = elec_pairs * (cord_num + 1); - int64_t k; - + int64_t k; + // number of element for the een_rescaled_e_ij[N_e*(N_e-1)/2][cord+1] // probably in C is better [cord+1, Ne*(Ne-1)/2] //elec_pairs = (elec_num * (elec_num - 1)) / 2; @@ -3397,7 +3399,7 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc ( if (context == QMCKL_NULL_CONTEXT) { return QMCKL_INVALID_CONTEXT; - } + } if (walk_num <= 0) { return QMCKL_INVALID_ARG_2; @@ -3412,8 +3414,8 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc ( } // Prepare table of exponentiated distances raised to appropriate power - // init - + // init + for (int kk = 0; kk < walk_num*(cord_num+1)*elec_num*elec_num; ++kk) { een_rescaled_e[kk]= 0.0; } @@ -3431,14 +3433,14 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc ( */ for (int nw = 0; nw < walk_num; ++nw) { - + for (int kk = 0; kk < len_een_ij; ++kk) { // this array initialized at 0 except een_rescaled_e_ij(:, 1) = 1.0d0 // and the arrangement of indices is [cord_num+1, ne*(ne-1)/2] een_rescaled_e_ij[kk]= ( kk < (elec_pairs) ? 1.0 : 0.0 ); } - k = 0; + k = 0; for (int i = 0; i < elec_num; ++i) { for (int j = 0; j < i; ++j) { // een_rescaled_e_ij(k, 2) = dexp(-rescale_factor_kappa_ee * ee_distance(i, j, nw)); @@ -3456,7 +3458,7 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc ( een_rescaled_e_ij[k + elec_pairs]; } } - + // prepare the actual een table for (int i = 0; i < elec_num; ++i){ @@ -3464,7 +3466,7 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc ( een_rescaled_e[j + i*elec_num + 0 + nw*(cord_num+1)*elec_num*elec_num] = 1.0; } } - + // Up to here it should work. for ( int l = 1; l < (cord_num+1); ++l) { k = 0; @@ -3487,7 +3489,7 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc ( } free(een_rescaled_e_ij); - + return QMCKL_SUCCESS; } #+end_src @@ -3526,7 +3528,7 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc ( const double* ee_distance, double* const een_rescaled_e ); #+end_src - + #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_een_rescaled_e ( const qmckl_context context, @@ -3854,7 +3856,7 @@ end function qmckl_compute_factor_een_rescaled_e_deriv_e_f const double* coord_new, const double* ee_distance, const double* een_rescaled_e, - double* const een_rescaled_e_deriv_e ); + double* const een_rescaled_e_deriv_e ); #+end_src @@ -4213,7 +4215,7 @@ qmckl_exit_code qmckl_compute_een_rescaled_n ( if (context == QMCKL_NULL_CONTEXT) { return QMCKL_INVALID_CONTEXT; - } + } if (walk_num <= 0) { return QMCKL_INVALID_ARG_2; @@ -4274,7 +4276,7 @@ qmckl_exit_code qmckl_compute_een_rescaled_n ( const int64_t cord_num, const double rescale_factor_kappa_en, const double* en_distance, - double* const een_rescaled_n ); + double* const een_rescaled_n ); #+end_src *** Test @@ -4583,7 +4585,7 @@ end function qmckl_compute_factor_een_rescaled_n_deriv_e_f const double* coord, const double* en_distance, const double* een_rescaled_n, - double* const een_rescaled_n_deriv_e ); + double* const een_rescaled_n_deriv_e ); #+end_src #+CALL: generate_c_interface(table=qmckl_compute_factor_een_rescaled_n_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) @@ -5032,8 +5034,8 @@ qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context) #else const bool gpu_offload = false; #endif - - if (gpu_offload) { + + if (gpu_offload) { #ifdef HAVE_CUBLAS_OFFLOAD rc = qmckl_compute_tmp_c_cublas_offload(context, ctx->jastrow.cord_num, @@ -5074,7 +5076,7 @@ qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context) ctx->jastrow.een_rescaled_n, ctx->jastrow.tmp_c); } - + ctx->jastrow.tmp_c_date = ctx->date; } @@ -5121,8 +5123,8 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) #else const bool gpu_offload = false; #endif - - if (gpu_offload) { + + if (gpu_offload) { #ifdef HAVE_CUBLAS_OFFLOAD rc = qmckl_compute_dtmp_c_cublas_offload(context, ctx->jastrow.cord_num, @@ -5238,10 +5240,10 @@ qmckl_exit_code qmckl_compute_dim_cord_vect ( const qmckl_context context, const int64_t cord_num, int64_t* const dim_cord_vect){ - + int lmax; - + if (context == QMCKL_NULL_CONTEXT) { return QMCKL_INVALID_CONTEXT; } @@ -5251,7 +5253,7 @@ qmckl_exit_code qmckl_compute_dim_cord_vect ( } *dim_cord_vect = 0; - + for (int p=2; p <= cord_num; ++p){ for (int k=p-1; k >= 0; --k) { if (k != 0) { @@ -5265,7 +5267,7 @@ qmckl_exit_code qmckl_compute_dim_cord_vect ( } } } - + return QMCKL_SUCCESS; } #+end_src @@ -5276,7 +5278,7 @@ qmckl_exit_code qmckl_compute_dim_cord_vect ( qmckl_exit_code qmckl_compute_dim_cord_vect ( const qmckl_context context, const int64_t cord_num, - int64_t* const dim_cord_vect ); + int64_t* const dim_cord_vect ); #+end_src @@ -5541,15 +5543,15 @@ qmckl_exit_code qmckl_compute_lkpm_combined_index ( int kk, lmax, m; - if (context == QMCKL_NULL_CONTEXT) { + if (context == QMCKL_NULL_CONTEXT) { return QMCKL_INVALID_CONTEXT; } - if (cord_num <= 0) { + if (cord_num <= 0) { return QMCKL_INVALID_ARG_2; } - if (dim_cord_vect <= 0) { + if (dim_cord_vect <= 0) { return QMCKL_INVALID_ARG_3; } @@ -5586,7 +5588,7 @@ qmckl_exit_code qmckl_compute_lkpm_combined_index ( const qmckl_context context, const int64_t cord_num, const int64_t dim_cord_vect, - int64_t* const lkpm_combined_index ); + int64_t* const lkpm_combined_index ); #+end_src @@ -5627,7 +5629,7 @@ qmckl_exit_code qmckl_compute_tmp_c (const qmckl_context context, #endif } #+end_src - + # #+CALL: generate_c_header(table=qmckl_factor_tmp_c_args,rettyp=get_value("CRetType"),fname="qmckl_compute_tmp_c") #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none @@ -5639,7 +5641,7 @@ qmckl_exit_code qmckl_compute_tmp_c (const qmckl_context context, const int64_t walk_num, const double* een_rescaled_e, const double* een_rescaled_n, - double* const tmp_c ); + double* const tmp_c ); #+end_src #+begin_src f90 :comments org :tangle (eval f) :noweb yes @@ -5719,11 +5721,11 @@ qmckl_exit_code qmckl_compute_tmp_c_doc ( const int64_t walk_num, const double* een_rescaled_e, const double* een_rescaled_n, - double* const tmp_c ); + double* const tmp_c ); #+end_src #+CALL: generate_c_interface(table=qmckl_factor_tmp_c_args,rettyp=get_value("FRetType"),fname="qmckl_compute_tmp_c_doc") - + #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_tmp_c_doc & @@ -5768,19 +5770,19 @@ qmckl_exit_code qmckl_compute_tmp_c_hpc ( if (cord_num <= 0) { return QMCKL_INVALID_ARG_2; - } + } if (elec_num <= 0) { return QMCKL_INVALID_ARG_3; - } + } if (nucl_num <= 0) { return QMCKL_INVALID_ARG_4; - } + } if (walk_num <= 0) { return QMCKL_INVALID_ARG_5; - } + } qmckl_exit_code info = QMCKL_SUCCESS; @@ -5818,16 +5820,264 @@ qmckl_exit_code qmckl_compute_tmp_c_hpc ( #+end_src + + #+CALL: generate_c_header(table=qmckl_factor_tmp_c_args,rettyp=get_value("CRetType"),fname="qmckl_compute_tmp_c") + + #+RESULTS: + #+begin_src c :tangle (eval h_func) :comments org +qmckl_exit_code qmckl_compute_tmp_c ( + const qmckl_context context, + const int64_t cord_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t walk_num, + const double* een_rescaled_e, + const double* een_rescaled_n, + double* const tmp_c ); + #+end_src + +# #+CALL: generate_c_header(table=qmckl_factor_tmp_c_args,rettyp=get_value("CRetType"),fname="qmckl_compute_tmp_c_doc") + + #+RESULTS: + #+begin_src c :tangle (eval h_private_func) :comments org +qmckl_exit_code qmckl_compute_tmp_c_doc ( + const qmckl_context context, + const int64_t cord_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t walk_num, + const double* een_rescaled_e, + const double* een_rescaled_n, + double* const tmp_c ); + #+end_src + +# #+CALL: generate_c_header(table=qmckl_factor_tmp_c_args,rettyp=get_value("CRetType"),fname="qmckl_compute_tmp_c_hpc") + + #+RESULTS: + + #+begin_src c :tangle (eval h_private_func) :comments org +qmckl_exit_code qmckl_compute_tmp_c_hpc (const qmckl_context context, + const int64_t cord_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t walk_num, + const double* een_rescaled_e, + const double* een_rescaled_n, + double* const tmp_c ); + #+end_src + +**** OpenACC offload :noexport: + + #+begin_src c :comments org :tangle (eval c) :noweb yes +#ifdef HAVE_OPENACC_OFFLOAD +qmckl_exit_code qmckl_compute_tmp_c_acc_offload (const qmckl_context context, + const int64_t cord_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t walk_num, + const double* een_rescaled_e, + const double* een_rescaled_n, + double* const tmp_c ) +{ + + if (context == QMCKL_NULL_CONTEXT) { + return QMCKL_INVALID_CONTEXT; + } + + if (cord_num <= 0) { + return QMCKL_INVALID_ARG_2; + } + + if (elec_num <= 0) { + return QMCKL_INVALID_ARG_3; + } + + if (nucl_num <= 0) { + return QMCKL_INVALID_ARG_4; + } + + // Compute array access strides: + // For tmp_c... + const int64_t stride_k_c = elec_num; + const int64_t stride_j_c = stride_k_c * nucl_num; + const int64_t stride_i_c = stride_j_c * (cord_num+1); + const int64_t stride_nw_c = stride_i_c * cord_num; + // For een_rescaled_e... + const int64_t stride_m_e = elec_num; + const int64_t stride_i_e = stride_m_e * elec_num; + const int64_t stride_nw_e = stride_i_e * (cord_num+1); + // For een_rescaled_n... + const int64_t stride_k_n = elec_num; + const int64_t stride_j_n = stride_k_n * nucl_num; + const int64_t stride_nw_n = stride_j_n * (cord_num+1); + + const int64_t size_tmp_c = elec_num*nucl_num*(cord_num+1)*cord_num*walk_num; + const int64_t size_e = walk_num*(cord_num+1)*elec_num*elec_num; + const int64_t size_n = walk_num*(cord_num+1)*nucl_num*elec_num; + +#pragma acc parallel copyout(tmp_c [0:size_tmp_c]) copyin(een_rescaled_e[0:size_e], een_rescaled_n[0:size_n]) + { +#pragma acc loop independent gang worker vector + for (int64_t i=0 ; i Date: Thu, 7 Apr 2022 13:57:20 +0200 Subject: [PATCH 058/111] Fix OpenACC and OpenMP implementations --- org/qmckl_jastrow.org | 146 +++++++++++++++++++----------------------- 1 file changed, 65 insertions(+), 81 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index b9981b5..e42a86e 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -5915,36 +5915,31 @@ qmckl_exit_code qmckl_compute_tmp_c_acc_offload (const qmckl_context context, const int64_t size_e = walk_num*(cord_num+1)*elec_num*elec_num; const int64_t size_n = walk_num*(cord_num+1)*nucl_num*elec_num; -#pragma acc parallel copyout(tmp_c [0:size_tmp_c]) copyin(een_rescaled_e[0:size_e], een_rescaled_n[0:size_n]) + #pragma acc parallel copyout(tmp_c [0:size_tmp_c]) copyin(een_rescaled_e[0:size_e], een_rescaled_n[0:size_n]) { -#pragma acc loop independent gang worker vector - for (int64_t i=0 ; i Date: Thu, 7 Apr 2022 15:41:22 +0200 Subject: [PATCH 059/111] test passed --- org/qmckl_jastrow.org | 36 +++++++++++------------------------- 1 file changed, 11 insertions(+), 25 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 8940a90..393c76a 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -2154,8 +2154,6 @@ integer function qmckl_compute_factor_ee_deriv_e_doc_f( & do j = 1, elec_num do i = 1, elec_num x = ee_distance_rescaled(i,j,nw) - print *, tmp_kk, x - tmp_kk = tmp_kk + 1 if(abs(x) < 1.0d-18) cycle pow_ser_g = 0.0d0 spin_fact = 1.0d0 @@ -2194,7 +2192,9 @@ integer function qmckl_compute_factor_ee_deriv_e_doc_f( & factor_ee_deriv_e( j, ii, nw) = factor_ee_deriv_e( j, ii, nw) + spin_fact * bord_vector(1) * & dx(ii) * invden2 + pow_ser_g(ii) + print *, tmp_kk, factor_ee_deriv_e(j,ii,nw) end do + tmp_kk = tmp_kk + 1 ii = 4 lap2 = lap2 * dx(ii) * third @@ -2262,7 +2262,7 @@ qmckl_exit_code qmckl_compute_factor_ee_deriv_e_hpc( printf("%d\t\t\%lf\n", tmp_kk, factor_ee_deriv_e[tmp_kk]); } */ - + printf("%d\n", elec_num); third = 1.0 / 3.0; for (int nw = 0; nw < walk_num; ++nw) { @@ -2270,8 +2270,6 @@ qmckl_exit_code qmckl_compute_factor_ee_deriv_e_hpc( for (int i = 0; i < elec_num; ++i) { for (int j = 0; j < elec_num; ++j) { x = ee_distance_rescaled[j + i * elec_num + nw * elec_num * elec_num]; - printf("%d\t\t\%lf\n", tmp_kk, x); - tmp_kk = tmp_kk + 1; if (fabs(x) < 1.0e-18) continue; for (int ii = 0; ii < 3; ++ii){ pow_ser_g[ii] = 0.0; @@ -2284,30 +2282,16 @@ qmckl_exit_code qmckl_compute_factor_ee_deriv_e_hpc( xinv = 1.0 / (x + 1.0e-18); ipar = 0; - /* TEST - dx[0] = ee_distance_rescaled_deriv_e[j + i * elec_num \ - + 0 \ - + nw * elec_num * elec_num * 4]; - dx[1] = ee_distance_rescaled_deriv_e[j + i * elec_num \ - + 1 * elec_num * elec_num \ - + nw * elec_num * elec_num * 4]; - dx[2] = ee_distance_rescaled_deriv_e[j + i * elec_num \ - + 2 * elec_num * elec_num \ - + nw * elec_num * elec_num * 4]; - dx[3] = ee_distance_rescaled_deriv_e[j + i * elec_num \ - + 3 * elec_num * elec_num \ - + nw * elec_num * elec_num * 4]; - */ dx[0] = ee_distance_rescaled_deriv_e[0 \ + j * 4 + i * 4 * elec_num \ + nw * 4 * elec_num * elec_num]; dx[1] = ee_distance_rescaled_deriv_e[1 \ + j * 4 + i * 4 * elec_num \ + nw * 4 * elec_num * elec_num]; - dx[2] = ee_distance_rescaled_deriv_e[2 * (walk_num * elec_num * elec_num) \ + dx[2] = ee_distance_rescaled_deriv_e[2 \ + j * 4 + i * 4 * elec_num \ + nw * 4 * elec_num * elec_num]; - dx[3] = ee_distance_rescaled_deriv_e[3 * (walk_num * elec_num * elec_num) \ + dx[3] = ee_distance_rescaled_deriv_e[3 \ + j * 4 + i * 4 * elec_num \ + nw * 4 * elec_num * elec_num]; @@ -2332,16 +2316,18 @@ qmckl_exit_code qmckl_compute_factor_ee_deriv_e_hpc( lap3 = lap3 - 2.0 * bord_vector[1] * dx[ii] * dx[ii]; // IS IT "J" or "I"? I would say "I" - factor_ee_deriv_e[i + ii * elec_num * elec_num + nw * elec_num * elec_num * 4 ] += \ + factor_ee_deriv_e[i + ii * elec_num + nw * elec_num * 4 ] += \ + spin_fact * bord_vector[0] * dx[ii] * invden2 \ + pow_ser_g[ii] ; + printf("%d\t%lf\n", tmp_kk, factor_ee_deriv_e[i+ii*elec_num+nw*4*elec_num]); } + tmp_kk = tmp_kk + 1; ii = 3; lap2 = lap2 * dx[ii] * third; lap3 = lap3 + den * dx[ii]; lap3 = lap3 * (spin_fact * bord_vector[0] * invden3); - factor_ee_deriv_e[i + ii * elec_num *elec_num + nw * elec_num * elec_num * 4] += lap1 + lap2 + lap3; + factor_ee_deriv_e[i + ii*elec_num + nw * elec_num * 4] += lap1 + lap2 + lap3; } } @@ -2582,13 +2568,13 @@ double factor_ee_deriv_e[walk_num][4][elec_num]; rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][0]),walk_num*4*elec_num); // check factor_ee_deriv_e -/* DELETE FROM HERE assert(fabs(factor_ee_deriv_e[0][0][0]-0.16364894652107934) < 1.e-12); assert(fabs(factor_ee_deriv_e[0][1][0]+0.6927548119830084 ) < 1.e-12); assert(fabs(factor_ee_deriv_e[0][2][0]-0.073267755223968 ) < 1.e-12); assert(fabs(factor_ee_deriv_e[0][3][0]-1.5111672803213185 ) < 1.e-12); -TO HERE */ +/* DELETE FROM HERE return QMCKL_SUCCESS; +TO HERE */ #+end_src ** Electron-nucleus component \(f_{en}\) From 0a3f427acecf16fc3cbef020a74caa4e222b4b7b Mon Sep 17 00:00:00 2001 From: Gianfranco Abrusci Date: Thu, 7 Apr 2022 16:21:29 +0200 Subject: [PATCH 060/111] removed unused variable in doc and hpc of compute_factor_ee_deriv_e --- org/qmckl_jastrow.org | 33 ++++++++++----------------------- 1 file changed, 10 insertions(+), 23 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 4834a7f..ed16889 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -2032,7 +2032,6 @@ qmckl_exit_code qmckl_provide_factor_ee_deriv_e(qmckl_context context) ctx->jastrow.bord_vector, ctx->electron.ee_distance_rescaled, ctx->electron.ee_distance_rescaled_deriv_e, - ctx->jastrow.asymp_jasb, ctx->jastrow.factor_ee_deriv_e); if (rc != QMCKL_SUCCESS) { return rc; @@ -2063,14 +2062,13 @@ qmckl_exit_code qmckl_provide_factor_ee_deriv_e(qmckl_context context) | ~bord_vector~ | ~double[bord_num+1]~ | in | List of coefficients | | ~ee_distance_rescaled~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances | | ~ee_distance_rescaled_deriv_e~ | ~double[walk_num][4][elec_num][elec_num]~ | in | Electron-electron distances | - | ~asymp_jasb~ | ~double[2]~ | in | Electron-electron distances | | ~factor_ee_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Electron-electron distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_factor_ee_deriv_e_doc_f( & context, walk_num, elec_num, up_num, bord_num, & bord_vector, ee_distance_rescaled, ee_distance_rescaled_deriv_e, & - asymp_jasb, factor_ee_deriv_e) & + factor_ee_deriv_e) & result(info) use qmckl implicit none @@ -2079,10 +2077,9 @@ integer function qmckl_compute_factor_ee_deriv_e_doc_f( & double precision , intent(in) :: bord_vector(bord_num + 1) double precision , intent(in) :: ee_distance_rescaled(elec_num, elec_num,walk_num) double precision , intent(in) :: ee_distance_rescaled_deriv_e(4,elec_num, elec_num,walk_num) !TODO - double precision , intent(in) :: asymp_jasb(2) double precision , intent(out) :: factor_ee_deriv_e(elec_num,4,walk_num) - integer*8 :: i, j, p, ipar, nw, ii + integer*8 :: i, j, p, nw, ii double precision :: x, spin_fact, y double precision :: den, invden, invden2, invden3, xinv double precision :: lap1, lap2, lap3, third @@ -2126,7 +2123,6 @@ integer function qmckl_compute_factor_ee_deriv_e_doc_f( & invden2 = invden * invden invden3 = invden2 * invden xinv = 1.0d0 / (x + 1.0d-18) - ipar = 1 dx(1) = ee_distance_rescaled_deriv_e(1, i, j, nw) dx(2) = ee_distance_rescaled_deriv_e(2, i, j, nw) @@ -2181,15 +2177,14 @@ qmckl_exit_code qmckl_compute_factor_ee_deriv_e_hpc( const double* bord_vector, const double* ee_distance_rescaled, const double* ee_distance_rescaled_deriv_e, - const double* asymp_jasb, double* const factor_ee_deriv_e ) { - int ipar, ii; - double pow_ser_g[3]; - double dx[4]; - double x, spin_fact, y; - double den, invden, invden2, invden3, xinv; - double lap1, lap2, lap3, third; + int64_t ii; + double pow_ser_g[3]; + double dx[4]; + double x, spin_fact, y; + double den, invden, invden2, invden3, xinv; + double lap1, lap2, lap3, third; if (context == QMCKL_NULL_CONTEXT) { return QMCKL_INVALID_CONTEXT; @@ -2232,7 +2227,6 @@ qmckl_exit_code qmckl_compute_factor_ee_deriv_e_hpc( invden2 = invden * invden; invden3 = invden2 * invden; xinv = 1.0 / (x + 1.0e-18); - ipar = 0; dx[0] = ee_distance_rescaled_deriv_e[0 \ + j * 4 + i * 4 * elec_num \ @@ -2299,7 +2293,6 @@ qmckl_exit_code qmckl_compute_factor_ee_deriv_e_hpc( const double* bord_vector, const double* ee_distance_rescaled, const double* ee_distance_rescaled_deriv_e, - const double* asymp_jasb, double* const factor_ee_deriv_e ); #+end_src @@ -2317,7 +2310,6 @@ integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e_doc & bord_vector, & ee_distance_rescaled, & ee_distance_rescaled_deriv_e, & - asymp_jasb, & factor_ee_deriv_e) & bind(C) result(info) @@ -2332,7 +2324,6 @@ integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e_doc & real (c_double ) , intent(in) :: bord_vector(bord_num+1) real (c_double ) , intent(in) :: ee_distance_rescaled(elec_num,elec_num,walk_num) real (c_double ) , intent(in) :: ee_distance_rescaled_deriv_e(elec_num,elec_num,4,walk_num) - real (c_double ) , intent(in) :: asymp_jasb(2) real (c_double ) , intent(out) :: factor_ee_deriv_e(elec_num,4,walk_num) integer(c_int32_t), external :: qmckl_compute_factor_ee_deriv_e_doc_f @@ -2345,7 +2336,6 @@ integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e_doc & bord_vector, & ee_distance_rescaled, & ee_distance_rescaled_deriv_e, & - asymp_jasb, & factor_ee_deriv_e) end function qmckl_compute_factor_ee_deriv_e_doc @@ -2361,7 +2351,6 @@ integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e_doc & const double* bord_vector, const double* ee_distance_rescaled, const double* ee_distance_rescaled_deriv_e, - const double* asymp_jasb, double* const factor_ee_deriv_e ); #+end_src @@ -2375,7 +2364,6 @@ integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e_doc & const double* bord_vector, const double* ee_distance_rescaled, const double* ee_distance_rescaled_deriv_e, - const double* asymp_jasb, double* const factor_ee_deriv_e ); #+end_src @@ -2389,13 +2377,12 @@ integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e_doc & const double* bord_vector, const double* ee_distance_rescaled, const double* ee_distance_rescaled_deriv_e, - const double* asymp_jasb, double* const factor_ee_deriv_e ) { #ifdef HAVE_HPC - return qmckl_compute_factor_ee_deriv_e_hpc(context, walk_num, elec_num, up_num, bord_num, bord_vector, ee_distance_rescaled, ee_distance_rescaled_deriv_e, asymp_jasb, factor_ee_deriv_e ); + return qmckl_compute_factor_ee_deriv_e_hpc(context, walk_num, elec_num, up_num, bord_num, bord_vector, ee_distance_rescaled, ee_distance_rescaled_deriv_e, factor_ee_deriv_e ); #else - return qmckl_compute_factor_ee_deriv_e_doc(context, walk_num, elec_num, up_num, bord_num, bord_vector, ee_distance_rescaled, ee_distance_rescaled_deriv_e, asymp_jasb, factor_ee_deriv_e ); + return qmckl_compute_factor_ee_deriv_e_doc(context, walk_num, elec_num, up_num, bord_num, bord_vector, ee_distance_rescaled, ee_distance_rescaled_deriv_e, factor_ee_deriv_e ); #endif } #+end_src From 47d63aa9d3c9530e62e1378d02f02771eaa1ce69 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 7 Apr 2022 17:02:36 +0200 Subject: [PATCH 061/111] Fix cublas --- configure.ac | 9 +++++---- org/qmckl_jastrow.org | 40 +++++++++++++++++++++++++--------------- 2 files changed, 30 insertions(+), 19 deletions(-) diff --git a/configure.ac b/configure.ac index d3c9471..055ca86 100644 --- a/configure.ac +++ b/configure.ac @@ -310,20 +310,21 @@ AS_IF([test "$HAVE_CUBLAS_OFFLOAD" = "yes"], [ case $CC in *gcc*) - CFLAGS="$CFLAGS -fopenacc" + CFLAGS="$CFLAGS -fopenmp" + LDFLAGS="-lcublas" ;; *nvc*) - CFLAGS="$CFLAGS -acc=gpu" + CFLAGS="$CFLAGS -mp=gpu -cudalib=cublas" ;; esac case $FC in *gfortran*) - FCFLAGS="$FCFLAGS -fopenacc" + FCFLAGS="$FCFLAGS -fopenmp" ;; *nvfortran*) - FCFLAGS="$FCFLAGS -acc=gpu" + FCFLAGS="$FCFLAGS -mp=gpu -cudalib=cublas" ;; esac ]) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index e1fc423..1e17c11 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -5870,14 +5870,15 @@ qmckl_exit_code qmckl_compute_tmp_c_hpc (const qmckl_context context, #+begin_src c :comments org :tangle (eval c) :noweb yes #ifdef HAVE_OPENACC_OFFLOAD -qmckl_exit_code qmckl_compute_tmp_c_acc_offload (const qmckl_context context, - const int64_t cord_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t walk_num, - const double* een_rescaled_e, - const double* een_rescaled_n, - double* const tmp_c ) +qmckl_exit_code +qmckl_compute_tmp_c_acc_offload (const qmckl_context context, + const int64_t cord_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t walk_num, + const double* een_rescaled_e, + const double* een_rescaled_n, + double* const tmp_c ) { if (context == QMCKL_NULL_CONTEXT) { @@ -6062,6 +6063,7 @@ qmckl_compute_tmp_c_omp_offload (const qmckl_context context, #+begin_src c :comments org :tangle (eval c) :noweb yes #ifdef HAVE_CUBLAS_OFFLOAD +qmckl_exit_code qmckl_compute_tmp_c_cublas_offload (const qmckl_context context, const int64_t cord_num, const int64_t elec_num, @@ -6116,16 +6118,19 @@ qmckl_compute_tmp_c_cublas_offload (const qmckl_context context, const int64_t bf = elec_num*nucl_num*(cord_num+1); const int64_t cf = bf; + info = QMCKL_SUCCESS; + + #pragma omp target enter data map(to:een_rescaled_e[0:elec_num*elec_num*(cord_num+1)*walk_num],een_rescaled_n[0:M*N*walk_num],tmp_c[0:elec_num*nucl_num*(cord_num+1)*cord_num*walk_num]) #pragma omp target data use_device_ptr(een_rescaled_e,een_rescaled_n,tmp_c) { - +#pragma omp target teams distribute parallel for collapse(2) for (int nw=0; nw < walk_num; ++nw) { for (int i=0; i Date: Thu, 7 Apr 2022 18:44:59 +0200 Subject: [PATCH 062/111] Add cublas batched --- org/qmckl_jastrow.org | 195 ++++++++++++++++++++++++++++++++++-------- 1 file changed, 159 insertions(+), 36 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 269d3fd..e13498e 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -110,7 +110,7 @@ int main() { #include -#include "cublas_v2.h" +#include @@ -5032,10 +5032,10 @@ qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context) #else const bool gpu_offload = false; #endif - - if (gpu_offload) { + + if (gpu_offload) { #ifdef HAVE_CUBLAS_OFFLOAD - rc = qmckl_compute_tmp_c_cublas_offload(context, + rc = qmckl_compute_tmp_c_cuBlas(context, ctx->jastrow.cord_num, ctx->electron.num, ctx->nucleus.num, @@ -5074,7 +5074,7 @@ qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context) ctx->jastrow.een_rescaled_n, ctx->jastrow.tmp_c); } - + ctx->jastrow.tmp_c_date = ctx->date; } @@ -5121,10 +5121,10 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) #else const bool gpu_offload = false; #endif - - if (gpu_offload) { + + if (gpu_offload) { #ifdef HAVE_CUBLAS_OFFLOAD - rc = qmckl_compute_dtmp_c_cublas_offload(context, + rc = qmckl_compute_dtmp_c_cuBlas(context, ctx->jastrow.cord_num, ctx->electron.num, ctx->nucleus.num, @@ -5829,6 +5829,93 @@ qmckl_exit_code qmckl_compute_tmp_c_cuBlas ( const double* een_rescaled_n, double* const tmp_c ) { + qmckl_exit_code info; + + //Initialisation of cublas + + cublasHandle_t handle; + if (cublasCreate(&handle) != CUBLAS_STATUS_SUCCESS) + { + fprintf(stdout, "CUBLAS initialization failed!\n"); + exit(EXIT_FAILURE); + } + + + + if (context == QMCKL_NULL_CONTEXT) { + return QMCKL_INVALID_CONTEXT; + } + + if (cord_num <= 0) { + return QMCKL_INVALID_ARG_2; + } + + if (elec_num <= 0) { + return QMCKL_INVALID_ARG_3; + } + + if (nucl_num <= 0) { + return QMCKL_INVALID_ARG_4; + } + + const double alpha = 1.0; + const double beta = 0.0; + + const int64_t M = elec_num; + const int64_t N = nucl_num*(cord_num + 1); + const int64_t K = elec_num; + + const int64_t LDA = elec_num; + const int64_t LDB = elec_num; + const int64_t LDC = elec_num; + + const int64_t af = elec_num*elec_num; + const int64_t bf = elec_num*nucl_num*(cord_num+1); + const int64_t cf = bf; + + #pragma omp target enter data map(to:een_rescaled_e[0:elec_num*elec_num*(cord_num+1)*walk_num],een_rescaled_n[0:M*N*walk_num],tmp_c[0:elec_num*nucl_num*(cord_num+1)*cord_num*walk_num]) + #pragma omp target data use_device_ptr(een_rescaled_e,een_rescaled_n,tmp_c) + { + for (int nw=0; nw < walk_num; ++nw) { + + int cublasError = cublasDgemmStridedBatched(handle, CUBLAS_OP_N, CUBLAS_OP_N, M, N, K, &alpha, + &(een_rescaled_e[nw*(cord_num+1)]), \ + LDA, af, \ + &(een_rescaled_n[bf*nw]), \ + LDB, 0, \ + &beta, \ + &(tmp_c[nw*cord_num]), \ + LDC, cf, cord_num); + + //Manage cublas ERROR + if(cublasError != CUBLAS_STATUS_SUCCESS){ + printf("CUBLAS ERROR %d", cublasError); + info = QMCKL_FAILURE; + }else{ + info = QMCKL_SUCCESS; + } + } + } + cublasDestroy(handle); + #pragma omp target exit data map(from:tmp_c[0:elec_num*nucl_num*(cord_num+1)*cord_num*walk_num]) + + return info; + } +#+end_src + + + +#+begin_src c :comments org :tangle (eval c) :noweb yes +qmckl_exit_code qmckl_compute_tmp_c_cuBlas_batched ( + const qmckl_context context, + const int64_t cord_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t walk_num, + const double* een_rescaled_e, + const double* een_rescaled_n, + double* const tmp_c ) { + qmckl_exit_code info; //Initialisation of cublas @@ -6708,40 +6795,47 @@ qmckl_exit_code qmckl_compute_dtmp_c_omp_offload ( #+begin_src c :comments org :tangle (eval c) :noweb yes #ifdef HAVE_CUBLAS_OFFLOAD -qmckl_exit_code qmckl_compute_dtmp_c_cublas_offload ( - const qmckl_context context, - const int64_t cord_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t walk_num, - const double* een_rescaled_e_deriv_e, - const double* een_rescaled_n, - double* const dtmp_c ) { +qmckl_exit_code qmckl_compute_dtmp_c_cuBlas (const qmckl_context context, + const int64_t cord_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t walk_num, + const double* een_rescaled_e_deriv_e, + const double* een_rescaled_n, + double* const dtmp_c ) +{ + + cublasHandle_t handle; + if (cublasCreate(&handle) != CUBLAS_STATUS_SUCCESS) + { + fprintf(stdout, "CUBLAS initialization failed!\n"); + exit(EXIT_FAILURE); + } + + if (context == QMCKL_NULL_CONTEXT) { - return QMCKL_INVALID_CONTEXT; + return QMCKL_INVALID_CONTEXT; } if (cord_num <= 0) { - return QMCKL_INVALID_ARG_2; + return QMCKL_INVALID_ARG_2; } if (elec_num <= 0) { - return QMCKL_INVALID_ARG_3; + return QMCKL_INVALID_ARG_3; } if (nucl_num <= 0) { - return QMCKL_INVALID_ARG_4; + return QMCKL_INVALID_ARG_4; } if (walk_num <= 0) { - return QMCKL_INVALID_ARG_5; + return QMCKL_INVALID_ARG_5; } qmckl_exit_code info = QMCKL_SUCCESS; - const char TransA = 'N'; - const char TransB = 'N'; const double alpha = 1.0; const double beta = 0.0; @@ -6757,19 +6851,48 @@ qmckl_exit_code qmckl_compute_dtmp_c_cublas_offload ( const int64_t bf = elec_num*nucl_num*(cord_num+1); const int64_t cf = elec_num*4*nucl_num*(cord_num+1); - // TODO Replace with calls to cuBLAS - for (int64_t nw=0; nw < walk_num; ++nw) { - for (int64_t i=0; i < cord_num; ++i) { - info = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha, \ - &(een_rescaled_e_deriv_e[af*(i+nw*(cord_num+1))]), \ - LDA, \ - &(een_rescaled_n[bf*nw]), \ - LDB, \ - beta, \ - &(dtmp_c[cf*(i+nw*cord_num)]), \ - LDC); +#pragma omp target enter data map(to:een_rescaled_e_deriv_e[0:elec_num*4*elec_num*(cord_num+1)*walk_num], een_rescaled_n[0:elec_num*nucl_num*(cord_num+1)*walk_num], dtmp_c[0:elec_num*4*nucl_num*(cord_num+1)*cord_num*walk_num]) +#pragma omp target data use_device_ptr(een_rescaled_e_deriv_e, een_rescaled_n, dtmp_c) + { + for (int64_t nw=0; nw < walk_num; ++nw) { + /* + for (int64_t i=0; i < cord_num; ++i) { + int cublasError = cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, M, N, K, &alpha, \ + &(een_rescaled_e_deriv_e[af*(i+nw*(cord_num+1))]), \ + LDA, \ + &(een_rescaled_n[bf*nw]), \ + LDB, \ + &beta, \ + &(dtmp_c[cf*(i+nw*cord_num)]), \ + LDC); + ,*/ + //Manage CUBLAS ERRORS + + int cublasError = cublasDgemmStridedBatched(handle, CUBLAS_OP_N, CUBLAS_OP_N, M, N, K, &alpha, \ + &(een_rescaled_e_deriv_e[(nw*(cord_num+1))]), \ + LDA, af, \ + &(een_rescaled_n[bf*nw]), \ + LDB, 0, \ + &beta, \ + &(dtmp_c[(nw*cord_num)]), \ + LDC, cf, cord_num); + + + if(cublasError != CUBLAS_STATUS_SUCCESS){ + printf("CUBLAS ERROR %d", cublasError); + info = QMCKL_FAILURE; + return info; + }else{ + info = QMCKL_SUCCESS; + } + + //} } } + cudaDeviceSynchronize(); + cublasDestroy(handle); + +#pragma omp target exit data map(from:dtmp_c[0:cf*cord_num*walk_num]) return info; } @@ -6779,7 +6902,7 @@ qmckl_exit_code qmckl_compute_dtmp_c_cublas_offload ( #+RESULTS: #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none #ifdef HAVE_CUBLAS_OFFLOAD - qmckl_exit_code qmckl_compute_dtmp_c_cublas_offload ( + qmckl_exit_code qmckl_compute_dtmp_c_cuBlas ( const qmckl_context context, const int64_t cord_num, const int64_t elec_num, From 07cc64bb3115617ccbb4c815c50bd68172cd96b4 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 8 Apr 2022 10:32:38 +0200 Subject: [PATCH 063/111] Changed enable-cublas into with-cublas --- configure.ac | 2 +- org/qmckl_jastrow.org | 3 +-- 2 files changed, 2 insertions(+), 3 deletions(-) diff --git a/configure.ac b/configure.ac index 055ca86..0ec94b8 100644 --- a/configure.ac +++ b/configure.ac @@ -304,7 +304,7 @@ AS_IF([test "$enable_gpu" = "openacc"], [ ]) # cuBLAS offloading -AC_ARG_ENABLE(cublas, [AS_HELP_STRING([--enable-cublas],[Use cuBLAS-offloaded functions])], HAVE_CUBLAS_OFFLOAD=$enableval, HAVE_CUBLAS_OFFLOAD=no) +AC_ARG_WITH(cublas, [AS_HELP_STRING([--with-cublas],[Use cuBLAS-offloaded functions])], HAVE_CUBLAS_OFFLOAD=$withval, HAVE_CUBLAS_OFFLOAD=no) AS_IF([test "$HAVE_CUBLAS_OFFLOAD" = "yes"], [ AC_DEFINE([HAVE_CUBLAS_OFFLOAD], [1], [If defined, activate cuBLAS-offloaded routines]) case $CC in diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 6191ba5..b3ec515 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -11,7 +11,7 @@ \[ J(\mathbf{r},\mathbf{R}) = J_{\text{eN}}(\mathbf{r},\mathbf{R}) + J_{\text{ee}}(\mathbf{r}) + J_{\text{eeN}}(\mathbf{r},\mathbf{R}) \] - + In the following, we us the notations $r_{ij} = |\mathbf{r}_i - \mathbf{r}_j|$ and $R_{i\alpha} = |\mathbf{r}_i - \mathbf{R}_\alpha|$. @@ -58,7 +58,6 @@ The terms $J_{\text{ee}}^\infty$ and $J_{\text{eN}}^\infty$ are shifts to ensure that $J_{\text{ee}}$ and $J_{\text{eN}}$ have an asymptotic value of zero. - * Headers :noexport: #+begin_src elisp :noexport :results none (org-babel-lob-ingest "../tools/lib.org") From d4f0ccee3b28d30319afc22e74f923ce5e4a4930 Mon Sep 17 00:00:00 2001 From: hoffer Date: Fri, 8 Apr 2022 10:44:48 +0200 Subject: [PATCH 064/111] Add cublas batch Dgemm --- org/qmckl_jastrow.org | 1134 ++++++++++++++++++++--------------------- 1 file changed, 547 insertions(+), 587 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index e13498e..dc58d48 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -109,11 +109,6 @@ int main() { #include -#include -#include - - - #include #include "qmckl.h" @@ -122,6 +117,13 @@ int main() { #include "qmckl_memory_private_func.h" #include "qmckl_jastrow_private_func.h" #include "qmckl_jastrow_private_type.h" + +#ifdef HAVE_CUBLAS_OFFLOAD +#include +#include "cublas_v2.h" +#endif + + #+end_src * Context @@ -1123,7 +1125,7 @@ qmckl_exit_code qmckl_finalize_jastrow(qmckl_context context) { #if defined(HAVE_HPC) && (defined(HAVE_CUBLAS_OFFLOAD) || defined(HAVE_OPENACC_OFFLOAD) || defined(HAVE_OPENMP_OFFLOAD)) ctx->jastrow.gpu_offload = true; // ctx->electron.num > 100; #endif - + qmckl_exit_code rc = QMCKL_SUCCESS; return rc; @@ -1517,7 +1519,7 @@ qmckl_exit_code qmckl_compute_asymp_jasb ( const int64_t bord_num, const double* bord_vector, const double rescale_factor_kappa_ee, - double* const asymp_jasb ); + double* const asymp_jasb ); #+end_src @@ -1808,21 +1810,21 @@ qmckl_exit_code qmckl_compute_factor_ee ( int ipar; // can we use a smaller integer? double x, x1, spin_fact, power_ser; - if (context == QMCKL_NULL_CONTEXT) { + if (context == QMCKL_NULL_CONTEXT) { return QMCKL_INVALID_CONTEXT; - } + } if (walk_num <= 0) { return QMCKL_INVALID_ARG_2; } - + if (elec_num <= 0) { return QMCKL_INVALID_ARG_3; - } + } if (bord_num <= 0) { return QMCKL_INVALID_ARG_4; - } + } for (int nw = 0; nw < walk_num; ++nw) { factor_ee[nw] = 0.0; // put init array here. @@ -1833,9 +1835,9 @@ qmckl_exit_code qmckl_compute_factor_ee ( x1 = x; power_ser = 0.0; spin_fact = 1.0; - ipar = 0; // index of asymp_jasb + ipar = 0; // index of asymp_jasb - for (int p = 1; p < bord_num; ++p) { + for (int p = 1; p < bord_num; ++p) { x = x * x1; power_ser = power_ser + bord_vector[p + 1] * x; } @@ -1844,7 +1846,7 @@ qmckl_exit_code qmckl_compute_factor_ee ( spin_fact = 0.5; ipar = 1; } - + factor_ee[nw] = factor_ee[nw] + spin_fact * bord_vector[0] * \ x1 / \ (1.0 + bord_vector[1] * \ @@ -1860,7 +1862,7 @@ qmckl_exit_code qmckl_compute_factor_ee ( #+end_src # #+CALL: generate_c_header(table=qmckl_factor_ee_args,rettyp=get_value("CRetType"),fname=get_value("Name")) - + #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_factor_ee ( const qmckl_context context, @@ -1871,7 +1873,7 @@ qmckl_exit_code qmckl_compute_factor_ee ( const double* bord_vector, const double* ee_distance_rescaled, const double* asymp_jasb, - double* const factor_ee ); + double* const factor_ee ); #+end_src @@ -2030,7 +2032,6 @@ qmckl_exit_code qmckl_provide_factor_ee_deriv_e(qmckl_context context) ctx->jastrow.bord_vector, ctx->electron.ee_distance_rescaled, ctx->electron.ee_distance_rescaled_deriv_e, - ctx->jastrow.asymp_jasb, ctx->jastrow.factor_ee_deriv_e); if (rc != QMCKL_SUCCESS) { return rc; @@ -2061,14 +2062,13 @@ qmckl_exit_code qmckl_provide_factor_ee_deriv_e(qmckl_context context) | ~bord_vector~ | ~double[bord_num+1]~ | in | List of coefficients | | ~ee_distance_rescaled~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances | | ~ee_distance_rescaled_deriv_e~ | ~double[walk_num][4][elec_num][elec_num]~ | in | Electron-electron distances | - | ~asymp_jasb~ | ~double[2]~ | in | Electron-electron distances | | ~factor_ee_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Electron-electron distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_factor_ee_deriv_e_f( & +integer function qmckl_compute_factor_ee_deriv_e_doc_f( & context, walk_num, elec_num, up_num, bord_num, & bord_vector, ee_distance_rescaled, ee_distance_rescaled_deriv_e, & - asymp_jasb, factor_ee_deriv_e) & + factor_ee_deriv_e) & result(info) use qmckl implicit none @@ -2077,10 +2077,9 @@ integer function qmckl_compute_factor_ee_deriv_e_f( & double precision , intent(in) :: bord_vector(bord_num + 1) double precision , intent(in) :: ee_distance_rescaled(elec_num, elec_num,walk_num) double precision , intent(in) :: ee_distance_rescaled_deriv_e(4,elec_num, elec_num,walk_num) !TODO - double precision , intent(in) :: asymp_jasb(2) double precision , intent(out) :: factor_ee_deriv_e(elec_num,4,walk_num) - integer*8 :: i, j, p, ipar, nw, ii + integer*8 :: i, j, p, nw, ii double precision :: x, spin_fact, y double precision :: den, invden, invden2, invden3, xinv double precision :: lap1, lap2, lap3, third @@ -2124,7 +2123,6 @@ integer function qmckl_compute_factor_ee_deriv_e_f( & invden2 = invden * invden invden3 = invden2 * invden xinv = 1.0d0 / (x + 1.0d-18) - ipar = 1 dx(1) = ee_distance_rescaled_deriv_e(1, i, j, nw) dx(2) = ee_distance_rescaled_deriv_e(2, i, j, nw) @@ -2166,7 +2164,120 @@ integer function qmckl_compute_factor_ee_deriv_e_f( & end do end do -end function qmckl_compute_factor_ee_deriv_e_f +end function qmckl_compute_factor_ee_deriv_e_doc_f + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes +qmckl_exit_code qmckl_compute_factor_ee_deriv_e_hpc( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t up_num, + const int64_t bord_num, + const double* bord_vector, + const double* ee_distance_rescaled, + const double* ee_distance_rescaled_deriv_e, + double* const factor_ee_deriv_e ) { + + int64_t ii; + double pow_ser_g[3]; + double dx[4]; + double x, spin_fact, y; + double den, invden, invden2, invden3, xinv; + double lap1, lap2, lap3, third; + + if (context == QMCKL_NULL_CONTEXT) { + return QMCKL_INVALID_CONTEXT; + } + + if (walk_num <= 0) { + return QMCKL_INVALID_ARG_2; + } + + if (elec_num <= 0) { + return QMCKL_INVALID_ARG_3; + } + + if (bord_num <= 0) { + return QMCKL_INVALID_ARG_4; + } + + + for (int nw = 0; nw < walk_num; ++nw) { + for (int ii = 0; ii < 4; ++ii) { + for (int j = 0; j < elec_num; ++j) { + factor_ee_deriv_e[j + ii * elec_num + nw * elec_num * 4] = 0.0; + } + } + } + + third = 1.0 / 3.0; + + for (int nw = 0; nw < walk_num; ++nw) { + for (int i = 0; i < elec_num; ++i) { + for (int j = 0; j < elec_num; ++j) { + x = ee_distance_rescaled[j + i * elec_num + nw * elec_num * elec_num]; + if (fabs(x) < 1.0e-18) continue; + for (int ii = 0; ii < 3; ++ii){ + pow_ser_g[ii] = 0.0; + } + spin_fact = 1.0; + den = 1.0 + bord_vector[1] * x; + invden = 1.0 / den; + invden2 = invden * invden; + invden3 = invden2 * invden; + xinv = 1.0 / (x + 1.0e-18); + + dx[0] = ee_distance_rescaled_deriv_e[0 \ + + j * 4 + i * 4 * elec_num \ + + nw * 4 * elec_num * elec_num]; + dx[1] = ee_distance_rescaled_deriv_e[1 \ + + j * 4 + i * 4 * elec_num \ + + nw * 4 * elec_num * elec_num]; + dx[2] = ee_distance_rescaled_deriv_e[2 \ + + j * 4 + i * 4 * elec_num \ + + nw * 4 * elec_num * elec_num]; + dx[3] = ee_distance_rescaled_deriv_e[3 \ + + j * 4 + i * 4 * elec_num \ + + nw * 4 * elec_num * elec_num]; + + if((i <= (up_num-1) && j <= (up_num-1) ) || (i > (up_num-1) && j > (up_num-1))) { + spin_fact = 0.5; + } + + lap1 = 0.0; + lap2 = 0.0; + lap3 = 0.0; + for (int ii = 0; ii < 3; ++ii) { + x = ee_distance_rescaled[j + i * elec_num + nw * elec_num * elec_num]; + if (fabs(x) < 1.0e-18) continue; + for (int p = 2; p < bord_num+1; ++p) { + y = p * bord_vector[(p-1) + 1] * x; + pow_ser_g[ii] = pow_ser_g[ii] + y * dx[ii]; + lap1 = lap1 + (p - 1) * y * xinv * dx[ii] * dx[ii]; + lap2 = lap2 + y; + x = x * ee_distance_rescaled[j + i * elec_num + nw * elec_num * elec_num]; + } + + lap3 = lap3 - 2.0 * bord_vector[1] * dx[ii] * dx[ii]; + + factor_ee_deriv_e[i + ii * elec_num + nw * elec_num * 4 ] += \ + + spin_fact * bord_vector[0] * dx[ii] * invden2 \ + + pow_ser_g[ii] ; + } + + ii = 3; + lap2 = lap2 * dx[ii] * third; + lap3 = lap3 + den * dx[ii]; + lap3 = lap3 * (spin_fact * bord_vector[0] * invden3); + factor_ee_deriv_e[i + ii*elec_num + nw * elec_num * 4] += lap1 + lap2 + lap3; + + } + } + } + + return QMCKL_SUCCESS; +} #+end_src # #+CALL: generate_c_header(table=qmckl_factor_ee_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) @@ -2182,17 +2293,16 @@ end function qmckl_compute_factor_ee_deriv_e_f const double* bord_vector, const double* ee_distance_rescaled, const double* ee_distance_rescaled_deriv_e, - const double* asymp_jasb, - double* const factor_ee_deriv_e ); + double* const factor_ee_deriv_e ); #+end_src - #+CALL: generate_c_interface(table=qmckl_factor_ee_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) + #+CALL: generate_c_interface(table=qmckl_factor_ee_deriv_e_args,rettyp=get_value("CRetType"),fname="qmckl_compute_factor_ee_deriv_e_doc") #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none - integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e & - (context, & +integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e_doc & + (context, & walk_num, & elec_num, & up_num, & @@ -2200,7 +2310,6 @@ end function qmckl_compute_factor_ee_deriv_e_f bord_vector, & ee_distance_rescaled, & ee_distance_rescaled_deriv_e, & - asymp_jasb, & factor_ee_deriv_e) & bind(C) result(info) @@ -2215,12 +2324,11 @@ end function qmckl_compute_factor_ee_deriv_e_f real (c_double ) , intent(in) :: bord_vector(bord_num+1) real (c_double ) , intent(in) :: ee_distance_rescaled(elec_num,elec_num,walk_num) real (c_double ) , intent(in) :: ee_distance_rescaled_deriv_e(elec_num,elec_num,4,walk_num) - real (c_double ) , intent(in) :: asymp_jasb(2) real (c_double ) , intent(out) :: factor_ee_deriv_e(elec_num,4,walk_num) - integer(c_int32_t), external :: qmckl_compute_factor_ee_deriv_e_f - info = qmckl_compute_factor_ee_deriv_e_f & - (context, & + integer(c_int32_t), external :: qmckl_compute_factor_ee_deriv_e_doc_f + info = qmckl_compute_factor_ee_deriv_e_doc_f & + (context, & walk_num, & elec_num, & up_num, & @@ -2228,11 +2336,60 @@ end function qmckl_compute_factor_ee_deriv_e_f bord_vector, & ee_distance_rescaled, & ee_distance_rescaled_deriv_e, & - asymp_jasb, & factor_ee_deriv_e) - end function qmckl_compute_factor_ee_deriv_e + end function qmckl_compute_factor_ee_deriv_e_doc #+end_src + + #+begin_src c :tangle (eval h_private_func) :comments org + qmckl_exit_code qmckl_compute_factor_ee_deriv_e_hpc ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t up_num, + const int64_t bord_num, + const double* bord_vector, + const double* ee_distance_rescaled, + const double* ee_distance_rescaled_deriv_e, + double* const factor_ee_deriv_e ); + #+end_src + + #+begin_src c :tangle (eval h_private_func) :comments org + qmckl_exit_code qmckl_compute_factor_ee_deriv_e_doc ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t up_num, + const int64_t bord_num, + const double* bord_vector, + const double* ee_distance_rescaled, + const double* ee_distance_rescaled_deriv_e, + double* const factor_ee_deriv_e ); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes + qmckl_exit_code qmckl_compute_factor_ee_deriv_e ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t up_num, + const int64_t bord_num, + const double* bord_vector, + const double* ee_distance_rescaled, + const double* ee_distance_rescaled_deriv_e, + double* const factor_ee_deriv_e ) { + + #ifdef HAVE_HPC + return qmckl_compute_factor_ee_deriv_e_hpc(context, walk_num, elec_num, up_num, bord_num, bord_vector, ee_distance_rescaled, ee_distance_rescaled_deriv_e, factor_ee_deriv_e ); + #else + return qmckl_compute_factor_ee_deriv_e_doc(context, walk_num, elec_num, up_num, bord_num, bord_vector, ee_distance_rescaled, ee_distance_rescaled_deriv_e, factor_ee_deriv_e ); + #endif +} + #+end_src + + + + *** Test #+begin_src python :results output :exports none :noweb yes @@ -2351,7 +2508,6 @@ assert(fabs(factor_ee_deriv_e[0][0][0]-0.16364894652107934) < 1.e-12); assert(fabs(factor_ee_deriv_e[0][1][0]+0.6927548119830084 ) < 1.e-12); assert(fabs(factor_ee_deriv_e[0][2][0]-0.073267755223968 ) < 1.e-12); assert(fabs(factor_ee_deriv_e[0][3][0]-1.5111672803213185 ) < 1.e-12); - #+end_src ** Electron-nucleus component \(f_{en}\) @@ -2457,7 +2613,7 @@ qmckl_exit_code qmckl_provide_factor_en(qmckl_context context) if (rc != QMCKL_SUCCESS) { return rc; } - + ctx->jastrow.factor_en_date = ctx->date; } @@ -2556,7 +2712,7 @@ integer function qmckl_compute_factor_en_f( & end function qmckl_compute_factor_en_f #+end_src - + #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_factor_en ( @@ -2625,7 +2781,7 @@ qmckl_exit_code qmckl_compute_factor_en ( x1 = x; power_ser = 0.0; - for (int p = 2; p < aord_num+1; ++p) { + for (int p = 2; p < aord_num+1; ++p) { x = x * x1; power_ser = power_ser + aord_vector[(p+1)-1 + (type_nucl_vector[a]-1) * aord_num] * x; } @@ -2656,7 +2812,7 @@ qmckl_exit_code qmckl_compute_factor_en ( const int64_t aord_num, const double* aord_vector, const double* en_distance_rescaled, - double* const factor_en ); + double* const factor_en ); #+end_src @@ -2950,7 +3106,7 @@ end function qmckl_compute_factor_en_deriv_e_f const double* aord_vector, const double* en_distance_rescaled, const double* en_distance_rescaled_deriv_e, - double* const factor_en_deriv_e ); + double* const factor_en_deriv_e ); #+end_src @@ -3343,7 +3499,7 @@ end function qmckl_compute_een_rescaled_e_doc_f const int64_t cord_num, const double rescale_factor_kappa_ee, const double* ee_distance, - double* const een_rescaled_e ); + double* const een_rescaled_e ); #+end_src #+CALL: generate_c_interface(table=qmckl_factor_een_rescaled_e_args,rettyp=get_value("CRetType"),fname="qmckl_compute_een_rescaled_e_doc") @@ -3382,13 +3538,13 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc ( const double rescale_factor_kappa_ee, const double* ee_distance, double* const een_rescaled_e ) { - - double *een_rescaled_e_ij; + + double *een_rescaled_e_ij; double x; const int64_t elec_pairs = (elec_num * (elec_num - 1)) / 2; const int64_t len_een_ij = elec_pairs * (cord_num + 1); - int64_t k; - + int64_t k; + // number of element for the een_rescaled_e_ij[N_e*(N_e-1)/2][cord+1] // probably in C is better [cord+1, Ne*(Ne-1)/2] //elec_pairs = (elec_num * (elec_num - 1)) / 2; @@ -3397,7 +3553,7 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc ( if (context == QMCKL_NULL_CONTEXT) { return QMCKL_INVALID_CONTEXT; - } + } if (walk_num <= 0) { return QMCKL_INVALID_ARG_2; @@ -3412,8 +3568,8 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc ( } // Prepare table of exponentiated distances raised to appropriate power - // init - + // init + for (int kk = 0; kk < walk_num*(cord_num+1)*elec_num*elec_num; ++kk) { een_rescaled_e[kk]= 0.0; } @@ -3431,14 +3587,14 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc ( */ for (int nw = 0; nw < walk_num; ++nw) { - + for (int kk = 0; kk < len_een_ij; ++kk) { // this array initialized at 0 except een_rescaled_e_ij(:, 1) = 1.0d0 // and the arrangement of indices is [cord_num+1, ne*(ne-1)/2] een_rescaled_e_ij[kk]= ( kk < (elec_pairs) ? 1.0 : 0.0 ); } - k = 0; + k = 0; for (int i = 0; i < elec_num; ++i) { for (int j = 0; j < i; ++j) { // een_rescaled_e_ij(k, 2) = dexp(-rescale_factor_kappa_ee * ee_distance(i, j, nw)); @@ -3456,7 +3612,7 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc ( een_rescaled_e_ij[k + elec_pairs]; } } - + // prepare the actual een table for (int i = 0; i < elec_num; ++i){ @@ -3464,7 +3620,7 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc ( een_rescaled_e[j + i*elec_num + 0 + nw*(cord_num+1)*elec_num*elec_num] = 1.0; } } - + // Up to here it should work. for ( int l = 1; l < (cord_num+1); ++l) { k = 0; @@ -3487,7 +3643,7 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc ( } free(een_rescaled_e_ij); - + return QMCKL_SUCCESS; } #+end_src @@ -3526,7 +3682,7 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc ( const double* ee_distance, double* const een_rescaled_e ); #+end_src - + #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_een_rescaled_e ( const qmckl_context context, @@ -3854,7 +4010,7 @@ end function qmckl_compute_factor_een_rescaled_e_deriv_e_f const double* coord_new, const double* ee_distance, const double* een_rescaled_e, - double* const een_rescaled_e_deriv_e ); + double* const een_rescaled_e_deriv_e ); #+end_src @@ -4213,7 +4369,7 @@ qmckl_exit_code qmckl_compute_een_rescaled_n ( if (context == QMCKL_NULL_CONTEXT) { return QMCKL_INVALID_CONTEXT; - } + } if (walk_num <= 0) { return QMCKL_INVALID_ARG_2; @@ -4274,7 +4430,7 @@ qmckl_exit_code qmckl_compute_een_rescaled_n ( const int64_t cord_num, const double rescale_factor_kappa_en, const double* en_distance, - double* const een_rescaled_n ); + double* const een_rescaled_n ); #+end_src *** Test @@ -4583,7 +4739,7 @@ end function qmckl_compute_factor_een_rescaled_n_deriv_e_f const double* coord, const double* en_distance, const double* een_rescaled_n, - double* const een_rescaled_n_deriv_e ); + double* const een_rescaled_n_deriv_e ); #+end_src #+CALL: generate_c_interface(table=qmckl_compute_factor_een_rescaled_n_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) @@ -5035,7 +5191,7 @@ qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context) if (gpu_offload) { #ifdef HAVE_CUBLAS_OFFLOAD - rc = qmckl_compute_tmp_c_cuBlas(context, + rc = qmckl_compute_tmp_c_cublas_offload(context, ctx->jastrow.cord_num, ctx->electron.num, ctx->nucleus.num, @@ -5124,7 +5280,7 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) if (gpu_offload) { #ifdef HAVE_CUBLAS_OFFLOAD - rc = qmckl_compute_dtmp_c_cuBlas(context, + rc = qmckl_compute_dtmp_c_cublas_offload(context, ctx->jastrow.cord_num, ctx->electron.num, ctx->nucleus.num, @@ -5238,10 +5394,10 @@ qmckl_exit_code qmckl_compute_dim_cord_vect ( const qmckl_context context, const int64_t cord_num, int64_t* const dim_cord_vect){ - + int lmax; - + if (context == QMCKL_NULL_CONTEXT) { return QMCKL_INVALID_CONTEXT; } @@ -5251,7 +5407,7 @@ qmckl_exit_code qmckl_compute_dim_cord_vect ( } *dim_cord_vect = 0; - + for (int p=2; p <= cord_num; ++p){ for (int k=p-1; k >= 0; --k) { if (k != 0) { @@ -5265,7 +5421,7 @@ qmckl_exit_code qmckl_compute_dim_cord_vect ( } } } - + return QMCKL_SUCCESS; } #+end_src @@ -5276,7 +5432,7 @@ qmckl_exit_code qmckl_compute_dim_cord_vect ( qmckl_exit_code qmckl_compute_dim_cord_vect ( const qmckl_context context, const int64_t cord_num, - int64_t* const dim_cord_vect ); + int64_t* const dim_cord_vect ); #+end_src @@ -5541,15 +5697,15 @@ qmckl_exit_code qmckl_compute_lkpm_combined_index ( int kk, lmax, m; - if (context == QMCKL_NULL_CONTEXT) { + if (context == QMCKL_NULL_CONTEXT) { return QMCKL_INVALID_CONTEXT; } - if (cord_num <= 0) { + if (cord_num <= 0) { return QMCKL_INVALID_ARG_2; } - if (dim_cord_vect <= 0) { + if (dim_cord_vect <= 0) { return QMCKL_INVALID_ARG_3; } @@ -5586,7 +5742,7 @@ qmckl_exit_code qmckl_compute_lkpm_combined_index ( const qmckl_context context, const int64_t cord_num, const int64_t dim_cord_vect, - int64_t* const lkpm_combined_index ); + int64_t* const lkpm_combined_index ); #+end_src @@ -5627,7 +5783,7 @@ qmckl_exit_code qmckl_compute_tmp_c (const qmckl_context context, #endif } #+end_src - + # #+CALL: generate_c_header(table=qmckl_factor_tmp_c_args,rettyp=get_value("CRetType"),fname="qmckl_compute_tmp_c") #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none @@ -5639,7 +5795,7 @@ qmckl_exit_code qmckl_compute_tmp_c (const qmckl_context context, const int64_t walk_num, const double* een_rescaled_e, const double* een_rescaled_n, - double* const tmp_c ); + double* const tmp_c ); #+end_src #+begin_src f90 :comments org :tangle (eval f) :noweb yes @@ -5719,11 +5875,11 @@ qmckl_exit_code qmckl_compute_tmp_c_doc ( const int64_t walk_num, const double* een_rescaled_e, const double* een_rescaled_n, - double* const tmp_c ); + double* const tmp_c ); #+end_src #+CALL: generate_c_interface(table=qmckl_factor_tmp_c_args,rettyp=get_value("FRetType"),fname="qmckl_compute_tmp_c_doc") - + #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_tmp_c_doc & @@ -5768,19 +5924,19 @@ qmckl_exit_code qmckl_compute_tmp_c_hpc ( if (cord_num <= 0) { return QMCKL_INVALID_ARG_2; - } + } if (elec_num <= 0) { return QMCKL_INVALID_ARG_3; - } + } if (nucl_num <= 0) { return QMCKL_INVALID_ARG_4; - } + } if (walk_num <= 0) { return QMCKL_INVALID_ARG_5; - } + } qmckl_exit_code info = QMCKL_SUCCESS; @@ -5818,18 +5974,259 @@ qmckl_exit_code qmckl_compute_tmp_c_hpc ( #+end_src -#+begin_src c :comments org :tangle (eval c) :noweb yes -qmckl_exit_code qmckl_compute_tmp_c_cuBlas ( - const qmckl_context context, - const int64_t cord_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t walk_num, - const double* een_rescaled_e, - const double* een_rescaled_n, - double* const tmp_c ) { - qmckl_exit_code info; + #+CALL: generate_c_header(table=qmckl_factor_tmp_c_args,rettyp=get_value("CRetType"),fname="qmckl_compute_tmp_c") + + #+RESULTS: + #+begin_src c :tangle (eval h_func) :comments org +qmckl_exit_code qmckl_compute_tmp_c ( + const qmckl_context context, + const int64_t cord_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t walk_num, + const double* een_rescaled_e, + const double* een_rescaled_n, + double* const tmp_c ); + #+end_src + +# #+CALL: generate_c_header(table=qmckl_factor_tmp_c_args,rettyp=get_value("CRetType"),fname="qmckl_compute_tmp_c_doc") + + #+RESULTS: + #+begin_src c :tangle (eval h_private_func) :comments org +qmckl_exit_code qmckl_compute_tmp_c_doc ( + const qmckl_context context, + const int64_t cord_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t walk_num, + const double* een_rescaled_e, + const double* een_rescaled_n, + double* const tmp_c ); + #+end_src + +# #+CALL: generate_c_header(table=qmckl_factor_tmp_c_args,rettyp=get_value("CRetType"),fname="qmckl_compute_tmp_c_hpc") + + #+RESULTS: + + #+begin_src c :tangle (eval h_private_func) :comments org +qmckl_exit_code qmckl_compute_tmp_c_hpc (const qmckl_context context, + const int64_t cord_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t walk_num, + const double* een_rescaled_e, + const double* een_rescaled_n, + double* const tmp_c ); + #+end_src + +**** OpenACC offload :noexport: + + #+begin_src c :comments org :tangle (eval c) :noweb yes +#ifdef HAVE_OPENACC_OFFLOAD +qmckl_exit_code +qmckl_compute_tmp_c_acc_offload (const qmckl_context context, + const int64_t cord_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t walk_num, + const double* een_rescaled_e, + const double* een_rescaled_n, + double* const tmp_c ) +{ + + if (context == QMCKL_NULL_CONTEXT) { + return QMCKL_INVALID_CONTEXT; + } + + if (cord_num <= 0) { + return QMCKL_INVALID_ARG_2; + } + + if (elec_num <= 0) { + return QMCKL_INVALID_ARG_3; + } + + if (nucl_num <= 0) { + return QMCKL_INVALID_ARG_4; + } + + // Compute array access strides: + // For tmp_c... + const int64_t stride_k_c = elec_num; + const int64_t stride_j_c = stride_k_c * nucl_num; + const int64_t stride_i_c = stride_j_c * (cord_num+1); + const int64_t stride_nw_c = stride_i_c * cord_num; + // For een_rescaled_e... + const int64_t stride_m_e = elec_num; + const int64_t stride_i_e = stride_m_e * elec_num; + const int64_t stride_nw_e = stride_i_e * (cord_num+1); + // For een_rescaled_n... + const int64_t stride_k_n = elec_num; + const int64_t stride_j_n = stride_k_n * nucl_num; + const int64_t stride_nw_n = stride_j_n * (cord_num+1); + + const int64_t size_tmp_c = elec_num*nucl_num*(cord_num+1)*cord_num*walk_num; + const int64_t size_e = walk_num*(cord_num+1)*elec_num*elec_num; + const int64_t size_n = walk_num*(cord_num+1)*nucl_num*elec_num; + + #pragma acc parallel copyout(tmp_c [0:size_tmp_c]) copyin(een_rescaled_e[0:size_e], een_rescaled_n[0:size_n]) + { +#pragma acc loop independent gang worker vector collapse(5) + for (int nw=0; nw < walk_num; ++nw) { + for (int i=0; i Date: Fri, 8 Apr 2022 11:11:15 +0200 Subject: [PATCH 065/111] Configure cuBLAS with --enable-gpu and clean code --- configure.ac | 5 +- org/qmckl_jastrow.org | 127 ++++++++++++------------------------------ 2 files changed, 40 insertions(+), 92 deletions(-) diff --git a/configure.ac b/configure.ac index 0ec94b8..17350c7 100644 --- a/configure.ac +++ b/configure.ac @@ -304,9 +304,10 @@ AS_IF([test "$enable_gpu" = "openacc"], [ ]) # cuBLAS offloading -AC_ARG_WITH(cublas, [AS_HELP_STRING([--with-cublas],[Use cuBLAS-offloaded functions])], HAVE_CUBLAS_OFFLOAD=$withval, HAVE_CUBLAS_OFFLOAD=no) -AS_IF([test "$HAVE_CUBLAS_OFFLOAD" = "yes"], [ +HAVE_OPENACC_OFFLOAD="no" +AS_IF([test "$enable_gpu" = "cublas"], [ AC_DEFINE([HAVE_CUBLAS_OFFLOAD], [1], [If defined, activate cuBLAS-offloaded routines]) + HAVE_CUBLAS_OFFLOAD="yes" case $CC in *gcc*) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index adf66d1..fb3cf3e 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -118,7 +118,6 @@ int main() { #include "qmckl_jastrow_private_type.h" #ifdef HAVE_CUBLAS_OFFLOAD -#include #include "cublas_v2.h" #endif @@ -6229,30 +6228,6 @@ qmckl_compute_tmp_c_cublas_offload (const qmckl_context context, { qmckl_exit_code info; - //Initialisation of cublas - - cublasHandle_t handle; - if (cublasCreate(&handle) != CUBLAS_STATUS_SUCCESS) - { - fprintf(stdout, "CUBLAS initialization failed!\n"); - exit(EXIT_FAILURE); - } - - - - qmckl_exit_code info; - - //Initialisation of cublas - - cublasHandle_t handle; - if (cublasCreate(&handle) != CUBLAS_STATUS_SUCCESS) - { - fprintf(stdout, "CUBLAS initialization failed!\n"); - exit(EXIT_FAILURE); - } - - - if (context == QMCKL_NULL_CONTEXT) { return QMCKL_INVALID_CONTEXT; } @@ -6269,6 +6244,14 @@ qmckl_compute_tmp_c_cublas_offload (const qmckl_context context, return QMCKL_INVALID_ARG_4; } + //cuBLAS initialization + cublasHandle_t handle; + if (cublasCreate(&handle) != CUBLAS_STATUS_SUCCESS) + { + fprintf(stdout, "CUBLAS initialization failed!\n"); + exit(EXIT_FAILURE); + } + const double alpha = 1.0; const double beta = 0.0; @@ -6284,45 +6267,24 @@ qmckl_compute_tmp_c_cublas_offload (const qmckl_context context, const int64_t bf = elec_num*nucl_num*(cord_num+1); const int64_t cf = bf; - #pragma omp target enter data map(to:een_rescaled_e[0:elec_num*elec_num*(cord_num+1)*walk_num],een_rescaled_n[0:M*N*walk_num],tmp_c[0:elec_num*nucl_num*(cord_num+1)*cord_num*walk_num]) #pragma omp target data use_device_ptr(een_rescaled_e,een_rescaled_n,tmp_c) { for (int nw=0; nw < walk_num; ++nw) { - int cublasError = cublasDgemmStridedBatched(handle, CUBLAS_OP_N, CUBLAS_OP_N, M, N, K, &alpha, - &(een_rescaled_e[nw*(cord_num+1)]), \ - LDA, af, \ - &(een_rescaled_n[bf*nw]), \ - LDB, 0, \ - &beta, \ - &(tmp_c[nw*cord_num]), \ + int cublasError = cublasDgemmStridedBatched(handle, CUBLAS_OP_N, CUBLAS_OP_N, M, N, K, &alpha, + &(een_rescaled_e[nw*(cord_num+1)]), + LDA, af, + &(een_rescaled_n[bf*nw]), + LDB, 0, + &beta, + &(tmp_c[nw*cord_num]), LDC, cf, cord_num); - - - //Manage cublas ERROR - if(cublasError != CUBLAS_STATUS_SUCCESS){ - printf("CUBLAS ERROR %d", cublasError); - info = QMCKL_FAILURE; - - return info; - }else{ - info = QMCKL_SUCCESS; - } - - - - } } - cudaDeviceSynchronize(); - cublasDestroy(handle); - - #pragma omp target exit data map(from:tmp_c[0:elec_num*nucl_num*(cord_num+1)*cord_num*walk_num]) - - + cublasDestroy(handle); return info; } #endif @@ -6801,15 +6763,6 @@ qmckl_compute_dtmp_c_cublas_offload ( const double* een_rescaled_n, double* const dtmp_c ) { - cublasHandle_t handle; - if (cublasCreate(&handle) != CUBLAS_STATUS_SUCCESS) - { - fprintf(stdout, "CUBLAS initialization failed!\n"); - exit(EXIT_FAILURE); - } - - - if (context == QMCKL_NULL_CONTEXT) { return QMCKL_INVALID_CONTEXT; } @@ -6832,6 +6785,14 @@ qmckl_compute_dtmp_c_cublas_offload ( qmckl_exit_code info = QMCKL_SUCCESS; + //cuBLAS initialization + cublasHandle_t handle; + if (cublasCreate(&handle) != CUBLAS_STATUS_SUCCESS) + { + fprintf(stdout, "CUBLAS initialization failed!\n"); + exit(EXIT_FAILURE); + } + const double alpha = 1.0; const double beta = 0.0; @@ -6847,38 +6808,24 @@ qmckl_compute_dtmp_c_cublas_offload ( const int64_t bf = elec_num*nucl_num*(cord_num+1); const int64_t cf = elec_num*4*nucl_num*(cord_num+1); -#pragma omp target enter data map(to:een_rescaled_e_deriv_e[0:elec_num*4*elec_num*(cord_num+1)*walk_num], een_rescaled_n[0:elec_num*nucl_num*(cord_num+1)*walk_num], dtmp_c[0:elec_num*4*nucl_num*(cord_num+1)*cord_num*walk_num]) -#pragma omp target data use_device_ptr(een_rescaled_e_deriv_e, een_rescaled_n, dtmp_c) + #pragma omp target enter data map(to:een_rescaled_e_deriv_e[0:elec_num*4*elec_num*(cord_num+1)*walk_num], een_rescaled_n[0:elec_num*nucl_num*(cord_num+1)*walk_num], dtmp_c[0:elec_num*4*nucl_num*(cord_num+1)*cord_num*walk_num]) + #pragma omp target data use_device_ptr(een_rescaled_e_deriv_e, een_rescaled_n, dtmp_c) { - for (int64_t nw=0; nw < walk_num; ++nw) { - //Manage CUBLAS ERRORS - - int cublasError = cublasDgemmStridedBatched(handle, CUBLAS_OP_N, CUBLAS_OP_N, M, N, K, &alpha, \ - &(een_rescaled_e_deriv_e[(nw*(cord_num+1))]), \ - LDA, af, \ - &(een_rescaled_n[bf*nw]), \ - LDB, 0, \ - &beta, \ - &(dtmp_c[(nw*cord_num)]), \ + for (int64_t nw=0; nw < walk_num; ++nw) { + int cublasError = cublasDgemmStridedBatched(handle, CUBLAS_OP_N, CUBLAS_OP_N, M, N, K, &alpha, + &(een_rescaled_e_deriv_e[(nw*(cord_num+1))]), + LDA, af, + &(een_rescaled_n[bf*nw]), LDB, 0, + &beta, + &(dtmp_c[(nw*cord_num)]), LDC, cf, cord_num); - - if(cublasError != CUBLAS_STATUS_SUCCESS){ - printf("CUBLAS ERROR %d", cublasError); - info = QMCKL_FAILURE; - return info; - }else{ - info = QMCKL_SUCCESS; - } - - //} - } } - cudaDeviceSynchronize(); + } + + #pragma omp target exit data map(from:dtmp_c[0:cf*cord_num*walk_num]) + cublasDestroy(handle); - -#pragma omp target exit data map(from:dtmp_c[0:cf*cord_num*walk_num]) - return info; } #endif From 69009900f7d19c18a5f740550f2e3dda4a0027e5 Mon Sep 17 00:00:00 2001 From: Aurelien Delval Date: Fri, 8 Apr 2022 11:37:37 +0200 Subject: [PATCH 066/111] Revert cuBLAS to old config --- configure.ac | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/configure.ac b/configure.ac index 17350c7..e2d1c22 100644 --- a/configure.ac +++ b/configure.ac @@ -304,10 +304,10 @@ AS_IF([test "$enable_gpu" = "openacc"], [ ]) # cuBLAS offloading -HAVE_OPENACC_OFFLOAD="no" -AS_IF([test "$enable_gpu" = "cublas"], [ +AC_ARG_WITH(cublas, [AS_HELP_STRING([--with-cublas],[Use cuBLAS-offloaded functions])], HAVE_CUBLAS_OFFLOAD=$withval, HAVE_CUBLAS_OFFLOAD=no) +AS_IF([test "$HAVE_CUBLAS_OFFLOAD" = "yes"], [ AC_DEFINE([HAVE_CUBLAS_OFFLOAD], [1], [If defined, activate cuBLAS-offloaded routines]) - HAVE_CUBLAS_OFFLOAD="yes" + HAVE_OPENACC_OFFLOAD="yes" case $CC in *gcc*) From b60fc166012d1e7fd20eb47c231151ac34255ece Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 20 Apr 2022 15:55:59 +0200 Subject: [PATCH 067/111] Add Fortran interfaces in MOs --- org/qmckl_mo.org | 29 +++++++++++++++++++++++++++++ 1 file changed, 29 insertions(+) diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index bf45ff0..1974874 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -256,6 +256,35 @@ bool qmckl_mo_basis_provided(const qmckl_context context) { #+end_src + +*** Fortran interfaces + + #+begin_src f90 :tangle (eval fh_func) :comments org +interface + integer(c_int32_t) function qmckl_get_mo_basis_mo_num (context, & + mo_num) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(out) :: mo_num + end function qmckl_get_mo_basis_mo_num +end interface + +interface + integer(c_int32_t) function qmckl_get_mo_basis_coefficient(context, & + coefficient, size_max) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + double precision, intent(out) :: coefficient(*) + integer (c_int64_t) , intent(int), value :: size_max + end function qmckl_get_mo_basis_coefficient +end interface + + #+end_src + ** Initialization functions To set the basis set, all the following functions need to be From 036fcc6fdacf3e6a670b024cb635f487e645653a Mon Sep 17 00:00:00 2001 From: q-posev Date: Mon, 2 May 2022 13:39:22 +0200 Subject: [PATCH 068/111] First commit --- process.py | 182 ++ python/build_pyqmckl.sh | 18 + python/export_files.sh | 11 + python/export_files_with_src_prefix.sh | 11 + python/numpy.i | 3183 ++++++++++++++++++++++++ python/pyqmckl.i | 52 + python/pyqmckl_include.i | 96 + python/pytrexio.i | 141 ++ python/qmckl.h | 2093 ++++++++++++++++ 9 files changed, 5787 insertions(+) create mode 100644 process.py create mode 100755 python/build_pyqmckl.sh create mode 100644 python/export_files.sh create mode 100644 python/export_files_with_src_prefix.sh create mode 100644 python/numpy.i create mode 100644 python/pyqmckl.i create mode 100644 python/pyqmckl_include.i create mode 100644 python/pytrexio.i create mode 100644 python/qmckl.h diff --git a/process.py b/process.py new file mode 100644 index 0000000..c03882b --- /dev/null +++ b/process.py @@ -0,0 +1,182 @@ + +import os + + +collect = False +process = False +get_name = False +block = [] +res_str = '' +func_name = '' +arrays = {} +numbers = {} +qmckl_public_api = [] + + +with open("include/qmckl.h", 'r') as f_in: + for line in f_in: + + if get_name: + words = line.strip().split() + if '(' in words[0]: + func_name = words[0].split('(')[0] + else: + func_name = words[0] + if 'get' in func_name or 'set' in func_name: + qmckl_public_api.append(func_name) + + get_name = False + + if 'qmckl_exit_code' in line: + words = line.strip().split() + if len(words) > 1 and 'qmckl_exit_code' in words[0]: + # this means that the function name is on the same line as `qmckl_exit_code` + func_name = words[1].split('(')[0] + if 'get' in func_name or 'set' in func_name: + qmckl_public_api.append(func_name) + elif len(words) == 1: + # this means that the function name is the first element on the next line + get_name = True + #continue # do not `continue` here otherwise collect is not True for some functions + + # process functions - oneliners (for arrays) + if 'size_max' in line and ';' in line: + + tmp_list = line.split(',') + for i,s in enumerate(tmp_list): + if 'size_max' in s: + end_str = tmp_list[i].replace(';','').replace('\n','') + pattern = f"({tmp_list[i-1]} ,{end_str}" + datatype = tmp_list[i-1].replace('const','').replace('*','').split()[0] + arrays[func_name] = { + 'datatype' : datatype, + 'pattern' : pattern + } + #if 'qmckl_get_jastrow_type_nucl_vector' in func_name: + # print(line) + # print(pattern) + continue + + # if size_max is not provided then the function should deal with numbers or string + #elif 'num' in line and 'get' in func_name: + elif ';' in line and 'get' in func_name: + # special case + if 'size_max' in line: + continue + + #print(line) + + tmp_str = line.split(',')[-1].strip() + + pattern = tmp_str.replace(')','').replace(';','') + datatype = pattern.replace('const','').replace('*','').split()[0] + + numbers[func_name] = { + 'datatype' : datatype, + 'pattern' : pattern + } + continue + # for multilne functions - append line by line to the list + else: + block.append(line) + collect = True + continue + + # if size_max is encountered within the multiline function + if 'size_max' in line and collect: + #if 'qmckl_get_electron_rescale_factor_en' in func_name: + # print("LOL") + + # this will not work for 2-line functions where array argument is on the same line as + # func name and size_max argument is on the next line + if not 'qmckl_exit_code' in block[-1] and not '*/' in line: + pattern = '(' + block[-1].strip() + line.strip().replace(';','') + datatype = pattern.replace('const','').replace('*','').replace('(','').split()[0] + + collect = False + block = [] + arrays[func_name] = { + 'datatype' : datatype, + 'pattern' : pattern + } + continue + + #if 'num' in line and 'get' in func_name and not 'qmckl_get' in line and collect: + if 'get' in func_name and not 'qmckl_get' in line and collect and ';' in line: + + print(func_name) + print(line) + + pattern = line.replace(';','').replace(')','').strip() + datatype = pattern.replace('const','').replace('*','').split()[0] + + collect = False + block = [] + numbers[func_name] = { + 'datatype' : datatype, + 'pattern' : pattern + } + continue + + # stop/continue multiline function analyzer + if collect and ')' in line: + collect = False + block = [] + continue + else: + block.append(line) + continue + + +# remove buggy qmckl_get_electron_rescale_factor_en key +#arrays.pop('qmckl_get_electron_rescale_factor_en') + +processed = list(arrays.keys()) + list(numbers.keys()) + +for pub_func in qmckl_public_api: + if pub_func not in processed and 'set' not in pub_func: + print("TODO", pub_func) + #print(v['datatype']) + + +for k,v in numbers.items(): + print(v) + + +with open("python/pyqmckl_include.i", 'w') as f_out: + + swig_type = '' + for v in numbers.values(): + + if 'int' in v['datatype']: + swig_type = 'int' + elif 'float' in v['datatype'] or 'double' in v['datatype']: + swig_type = 'float' + elif 'char' in v['datatype'] or 'bool' in v['datatype']: + print('SWIG, skipping') + continue + else: + raise TypeError(f"Unknown datatype for swig conversion: {v['datatype']}") + + f_out.write(f"%apply {swig_type} *OUTPUT {{ {v['pattern']} }};\n") + + for k,v in arrays.items(): + if 'char' in v['datatype']: + print("String type") + pass + + if len(v['pattern'].split(',')) != 2: + print('Problemo', k, v) + continue + + if 'get' in k: + f_out.write(f"%apply ( {v['datatype']}* ARGOUT_ARRAY1 , int64_t DIM1 ) {{ {v['pattern']} }};\n") + elif 'set' in k: + f_out.write(f"%apply ( {v['datatype']}* IN_ARRAY1 , int64_t DIM1 ) {{ {v['pattern']} }};\n") + else: + print("HOW-TO ?", k) + + + + + diff --git a/python/build_pyqmckl.sh b/python/build_pyqmckl.sh new file mode 100755 index 0000000..13d934f --- /dev/null +++ b/python/build_pyqmckl.sh @@ -0,0 +1,18 @@ + +set -e +set -x + +source export_files.sh + +cp qmckl.h pyqmckl.i numpy.i src/ + +cd src/ + +swig -python -py3 -o pyqmckl_wrap.c pyqmckl.i + +gcc -c -fPIC -I/usr/include/python3.8 ${C_FILES} pyqmckl_wrap.c -ltrexio + +gfortran -c -fPIC -I/usr/include/python3.8 ${F_FILES} + +gcc -shared ${C_O_FILES} pyqmckl_wrap.o -o _pyqmckl.so + diff --git a/python/export_files.sh b/python/export_files.sh new file mode 100644 index 0000000..e9d26f3 --- /dev/null +++ b/python/export_files.sh @@ -0,0 +1,11 @@ + +export C_FILES="qmckl_electron.c qmckl_nucleus.c qmckl_determinant.c qmckl_error.c qmckl_verificarlo.c qmckl_jastrow.c qmckl_sherman_morrison_woodbury.c qmckl_trexio.c qmckl_numprec.c qmckl_context.c qmckl_mo.c qmckl_blas.c qmckl_memory.c qmckl_local_energy.c qmckl_point.c qmckl_ao.c" +export F_FILES="qmckl_electron_f.F90 qmckl_distance_f.F90 qmckl_nucleus_f.F90 qmckl_determinant_f.F90 qmckl_verificarlo_f.F90 qmckl_jastrow_f.F90 qmckl_mo_f.F90 qmckl_blas_f.F90 qmckl_local_energy_f.F90 qmckl_ao_f.F90" +export C_O_FILES="qmckl_electron.o qmckl_nucleus.o qmckl_determinant.o qmckl_error.o qmckl_verificarlo.o qmckl_jastrow.o qmckl_sherman_morrison_woodbury.o qmckl_trexio.o qmckl_numprec.o qmckl_context.o qmckl_mo.o qmckl_blas.o qmckl_memory.o qmckl_local_energy.o qmckl_point.o qmckl_ao.o" +export FH_FUNC_FILES="qmckl_electron_fh_func.F90 qmckl_distance_fh_func.F90 qmckl_nucleus_fh_func.F90 qmckl_error_fh_func.F90 qmckl_sherman_morrison_woodbury_fh_func.F90 qmckl_trexio_fh_func.F90 qmckl_numprec_fh_func.F90 qmckl_context_fh_func.F90 qmckl_mo_fh_func.F90 qmckl_blas_fh_func.F90 qmckl_point_fh_func.F90 qmckl_ao_fh_func.F90" +export FH_TYPE_FILES="qmckl_error_fh_type.F90 qmckl_context_fh_type.F90" +export H_FUNC_FILES="qmckl_electron_func.h qmckl_distance_func.h qmckl_nucleus_func.h qmckl_determinant_func.h qmckl_error_func.h qmckl_jastrow_func.h qmckl_sherman_morrison_woodbury_func.h qmckl_trexio_func.h qmckl_numprec_func.h qmckl_context_func.h qmckl_mo_func.h qmckl_blas_func.h qmckl_local_energy_func.h qmckl_point_func.h qmckl_ao_func.h" +export H_TYPE_FILES="qmckl_error_type.h qmckl_numprec_type.h qmckl_context_type.h" +export H_PRIVATE_FUNC_FILES="qmckl_electron_private_func.h qmckl_nucleus_private_func.h qmckl_determinant_private_func.h qmckl_error_private_func.h qmckl_verificarlo_private_func.h qmckl_jastrow_private_func.h qmckl_mo_private_func.h qmckl_blas_private_func.h qmckl_memory_private_func.h qmckl_local_energy_private_func.h qmckl_point_private_func.h qmckl_ao_private_func.h" +export H_PRIVATE_TYPE_FILES="qmckl_electron_private_type.h qmckl_nucleus_private_type.h qmckl_determinant_private_type.h qmckl_error_private_type.h qmckl_jastrow_private_type.h qmckl_numprec_private_type.h qmckl_context_private_type.h qmckl_mo_private_type.h qmckl_blas_private_type.h qmckl_memory_private_type.h qmckl_local_energy_private_type.h qmckl_point_private_type.h qmckl_ao_private_type.h" + diff --git a/python/export_files_with_src_prefix.sh b/python/export_files_with_src_prefix.sh new file mode 100644 index 0000000..7073cf6 --- /dev/null +++ b/python/export_files_with_src_prefix.sh @@ -0,0 +1,11 @@ + +export C_FILES="src/qmckl_electron.c src/qmckl_nucleus.c src/qmckl_determinant.c src/qmckl_error.c src/qmckl_verificarlo.c src/qmckl_jastrow.c src/qmckl_sherman_morrison_woodbury.c src/qmckl_trexio.c src/qmckl_numprec.c src/qmckl_context.c src/qmckl_mo.c src/qmckl_blas.c src/qmckl_memory.c src/qmckl_local_energy.c src/qmckl_point.c src/qmckl_ao.c" +export F_FILES="src/qmckl_electron_f.F90 src/qmckl_distance_f.F90 src/qmckl_nucleus_f.F90 src/qmckl_determinant_f.F90 src/qmckl_verificarlo_f.F90 src/qmckl_jastrow_f.F90 src/qmckl_mo_f.F90 src/qmckl_blas_f.F90 src/qmckl_local_energy_f.F90 src/qmckl_ao_f.F90" +export C_O_FILES="src/qmckl_electron.o src/qmckl_nucleus.o src/qmckl_determinant.o src/qmckl_error.o src/qmckl_verificarlo.o src/qmckl_jastrow.o src/qmckl_sherman_morrison_woodbury.o src/qmckl_trexio.o src/qmckl_numprec.o src/qmckl_context.o src/qmckl_mo.o src/qmckl_blas.o src/qmckl_memory.o src/qmckl_local_energy.o src/qmckl_point.o src/qmckl_ao.o" +export FH_FUNC_FILES="src/qmckl_electron_fh_func.F90 src/qmckl_distance_fh_func.F90 src/qmckl_nucleus_fh_func.F90 src/qmckl_error_fh_func.F90 src/qmckl_sherman_morrison_woodbury_fh_func.F90 src/qmckl_trexio_fh_func.F90 src/qmckl_numprec_fh_func.F90 src/qmckl_context_fh_func.F90 src/qmckl_mo_fh_func.F90 src/qmckl_blas_fh_func.F90 src/qmckl_point_fh_func.F90 src/qmckl_ao_fh_func.F90" +export FH_TYPE_FILES="src/qmckl_error_fh_type.F90 src/qmckl_context_fh_type.F90" +export H_FUNC_FILES="src/qmckl_electron_func.h src/qmckl_distance_func.h src/qmckl_nucleus_func.h src/qmckl_determinant_func.h src/qmckl_error_func.h src/qmckl_jastrow_func.h src/qmckl_sherman_morrison_woodbury_func.h src/qmckl_trexio_func.h src/qmckl_numprec_func.h src/qmckl_context_func.h src/qmckl_mo_func.h src/qmckl_blas_func.h src/qmckl_local_energy_func.h src/qmckl_point_func.h src/qmckl_ao_func.h" +export H_TYPE_FILES="src/qmckl_error_type.h src/qmckl_numprec_type.h src/qmckl_context_type.h" +export H_PRIVATE_FUNC_FILES="src/qmckl_electron_private_func.h src/qmckl_nucleus_private_func.h src/qmckl_determinant_private_func.h src/qmckl_error_private_func.h src/qmckl_verificarlo_private_func.h src/qmckl_jastrow_private_func.h src/qmckl_mo_private_func.h src/qmckl_blas_private_func.h src/qmckl_memory_private_func.h src/qmckl_local_energy_private_func.h src/qmckl_point_private_func.h src/qmckl_ao_private_func.h" +export H_PRIVATE_TYPE_FILES="src/qmckl_electron_private_type.h src/qmckl_nucleus_private_type.h src/qmckl_determinant_private_type.h src/qmckl_error_private_type.h src/qmckl_jastrow_private_type.h src/qmckl_numprec_private_type.h src/qmckl_context_private_type.h src/qmckl_mo_private_type.h src/qmckl_blas_private_type.h src/qmckl_memory_private_type.h src/qmckl_local_energy_private_type.h src/qmckl_point_private_type.h src/qmckl_ao_private_type.h" + diff --git a/python/numpy.i b/python/numpy.i new file mode 100644 index 0000000..36bb55c --- /dev/null +++ b/python/numpy.i @@ -0,0 +1,3183 @@ +/* -*- C -*- (not really, but good for syntax highlighting) */ + +/* + * Copyright (c) 2005-2015, NumPy Developers. + * All rights reserved. + * + * Redistribution and use in source and binary forms, with or without + * modification, are permitted provided that the following conditions are + * met: + * + * * Redistributions of source code must retain the above copyright + * notice, this list of conditions and the following disclaimer. + * + * * Redistributions in binary form must reproduce the above + * copyright notice, this list of conditions and the following + * disclaimer in the documentation and/or other materials provided + * with the distribution. + * + * * Neither the name of the NumPy Developers nor the names of any + * contributors may be used to endorse or promote products derived + * from this software without specific prior written permission. + * + * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS + * "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT + * LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR + * A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT + * OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, + * SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT + * LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, + * DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY + * THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT + * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE + * OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. + */ + +#ifdef SWIGPYTHON + +%{ +#ifndef SWIG_FILE_WITH_INIT +#define NO_IMPORT_ARRAY +#endif +#include "stdio.h" +#define NPY_NO_DEPRECATED_API NPY_1_7_API_VERSION +#include +%} + +/**********************************************************************/ + +%fragment("NumPy_Backward_Compatibility", "header") +{ +%#if NPY_API_VERSION < 0x00000007 +%#define NPY_ARRAY_DEFAULT NPY_DEFAULT +%#define NPY_ARRAY_FARRAY NPY_FARRAY +%#define NPY_FORTRANORDER NPY_FORTRAN +%#endif +} + +/**********************************************************************/ + +/* The following code originally appeared in + * enthought/kiva/agg/src/numeric.i written by Eric Jones. It was + * translated from C++ to C by John Hunter. Bill Spotz has modified + * it to fix some minor bugs, upgrade from Numeric to numpy (all + * versions), add some comments and functionality, and convert from + * direct code insertion to SWIG fragments. + */ + +%fragment("NumPy_Macros", "header") +{ +/* Macros to extract array attributes. + */ +%#if NPY_API_VERSION < 0x00000007 +%#define is_array(a) ((a) && PyArray_Check((PyArrayObject*)a)) +%#define array_type(a) (int)(PyArray_TYPE((PyArrayObject*)a)) +%#define array_numdims(a) (((PyArrayObject*)a)->nd) +%#define array_dimensions(a) (((PyArrayObject*)a)->dimensions) +%#define array_size(a,i) (((PyArrayObject*)a)->dimensions[i]) +%#define array_strides(a) (((PyArrayObject*)a)->strides) +%#define array_stride(a,i) (((PyArrayObject*)a)->strides[i]) +%#define array_data(a) (((PyArrayObject*)a)->data) +%#define array_descr(a) (((PyArrayObject*)a)->descr) +%#define array_flags(a) (((PyArrayObject*)a)->flags) +%#define array_clearflags(a,f) (((PyArrayObject*)a)->flags) &= ~f +%#define array_enableflags(a,f) (((PyArrayObject*)a)->flags) = f +%#define array_is_fortran(a) (PyArray_ISFORTRAN((PyArrayObject*)a)) +%#else +%#define is_array(a) ((a) && PyArray_Check(a)) +%#define array_type(a) PyArray_TYPE((PyArrayObject*)a) +%#define array_numdims(a) PyArray_NDIM((PyArrayObject*)a) +%#define array_dimensions(a) PyArray_DIMS((PyArrayObject*)a) +%#define array_strides(a) PyArray_STRIDES((PyArrayObject*)a) +%#define array_stride(a,i) PyArray_STRIDE((PyArrayObject*)a,i) +%#define array_size(a,i) PyArray_DIM((PyArrayObject*)a,i) +%#define array_data(a) PyArray_DATA((PyArrayObject*)a) +%#define array_descr(a) PyArray_DESCR((PyArrayObject*)a) +%#define array_flags(a) PyArray_FLAGS((PyArrayObject*)a) +%#define array_enableflags(a,f) PyArray_ENABLEFLAGS((PyArrayObject*)a,f) +%#define array_clearflags(a,f) PyArray_CLEARFLAGS((PyArrayObject*)a,f) +%#define array_is_fortran(a) (PyArray_IS_F_CONTIGUOUS((PyArrayObject*)a)) +%#endif +%#define array_is_contiguous(a) (PyArray_ISCONTIGUOUS((PyArrayObject*)a)) +%#define array_is_native(a) (PyArray_ISNOTSWAPPED((PyArrayObject*)a)) +} + +/**********************************************************************/ + +%fragment("NumPy_Utilities", + "header") +{ + /* Given a PyObject, return a string describing its type. + */ + const char* pytype_string(PyObject* py_obj) + { + if (py_obj == NULL ) return "C NULL value"; + if (py_obj == Py_None ) return "Python None" ; + if (PyCallable_Check(py_obj)) return "callable" ; + if (PyString_Check( py_obj)) return "string" ; + if (PyInt_Check( py_obj)) return "int" ; + if (PyFloat_Check( py_obj)) return "float" ; + if (PyDict_Check( py_obj)) return "dict" ; + if (PyList_Check( py_obj)) return "list" ; + if (PyTuple_Check( py_obj)) return "tuple" ; +%#if PY_MAJOR_VERSION < 3 + if (PyFile_Check( py_obj)) return "file" ; + if (PyModule_Check( py_obj)) return "module" ; + if (PyInstance_Check(py_obj)) return "instance" ; +%#endif + + return "unknown type"; + } + + /* Given a NumPy typecode, return a string describing the type. + */ + const char* typecode_string(int typecode) + { + static const char* type_names[25] = {"bool", + "byte", + "unsigned byte", + "short", + "unsigned short", + "int", + "unsigned int", + "long", + "unsigned long", + "long long", + "unsigned long long", + "float", + "double", + "long double", + "complex float", + "complex double", + "complex long double", + "object", + "string", + "unicode", + "void", + "ntypes", + "notype", + "char", + "unknown"}; + return typecode < 24 ? type_names[typecode] : type_names[24]; + } + + /* Make sure input has correct numpy type. This now just calls + PyArray_EquivTypenums(). + */ + int type_match(int actual_type, + int desired_type) + { + return PyArray_EquivTypenums(actual_type, desired_type); + } + +%#ifdef SWIGPY_USE_CAPSULE + void free_cap(PyObject * cap) + { + void* array = (void*) PyCapsule_GetPointer(cap,SWIGPY_CAPSULE_NAME); + if (array != NULL) free(array); + } +%#endif + + +} + +/**********************************************************************/ + +%fragment("NumPy_Object_to_Array", + "header", + fragment="NumPy_Backward_Compatibility", + fragment="NumPy_Macros", + fragment="NumPy_Utilities") +{ + /* Given a PyObject pointer, cast it to a PyArrayObject pointer if + * legal. If not, set the python error string appropriately and + * return NULL. + */ + PyArrayObject* obj_to_array_no_conversion(PyObject* input, + int typecode) + { + PyArrayObject* ary = NULL; + if (is_array(input) && (typecode == NPY_NOTYPE || + PyArray_EquivTypenums(array_type(input), typecode))) + { + ary = (PyArrayObject*) input; + } + else if is_array(input) + { + const char* desired_type = typecode_string(typecode); + const char* actual_type = typecode_string(array_type(input)); + PyErr_Format(PyExc_TypeError, + "Array of type '%s' required. Array of type '%s' given", + desired_type, actual_type); + ary = NULL; + } + else + { + const char* desired_type = typecode_string(typecode); + const char* actual_type = pytype_string(input); + PyErr_Format(PyExc_TypeError, + "Array of type '%s' required. A '%s' was given", + desired_type, + actual_type); + ary = NULL; + } + return ary; + } + + /* Convert the given PyObject to a NumPy array with the given + * typecode. On success, return a valid PyArrayObject* with the + * correct type. On failure, the python error string will be set and + * the routine returns NULL. + */ + PyArrayObject* obj_to_array_allow_conversion(PyObject* input, + int typecode, + int* is_new_object) + { + PyArrayObject* ary = NULL; + PyObject* py_obj; + if (is_array(input) && (typecode == NPY_NOTYPE || + PyArray_EquivTypenums(array_type(input),typecode))) + { + ary = (PyArrayObject*) input; + *is_new_object = 0; + } + else + { + py_obj = PyArray_FROMANY(input, typecode, 0, 0, NPY_ARRAY_DEFAULT); + /* If NULL, PyArray_FromObject will have set python error value.*/ + ary = (PyArrayObject*) py_obj; + *is_new_object = 1; + } + return ary; + } + + /* Given a PyArrayObject, check to see if it is contiguous. If so, + * return the input pointer and flag it as not a new object. If it is + * not contiguous, create a new PyArrayObject using the original data, + * flag it as a new object and return the pointer. + */ + PyArrayObject* make_contiguous(PyArrayObject* ary, + int* is_new_object, + int min_dims, + int max_dims) + { + PyArrayObject* result; + if (array_is_contiguous(ary)) + { + result = ary; + *is_new_object = 0; + } + else + { + result = (PyArrayObject*) PyArray_ContiguousFromObject((PyObject*)ary, + array_type(ary), + min_dims, + max_dims); + *is_new_object = 1; + } + return result; + } + + /* Given a PyArrayObject, check to see if it is Fortran-contiguous. + * If so, return the input pointer, but do not flag it as not a new + * object. If it is not Fortran-contiguous, create a new + * PyArrayObject using the original data, flag it as a new object + * and return the pointer. + */ + PyArrayObject* make_fortran(PyArrayObject* ary, + int* is_new_object) + { + PyArrayObject* result; + if (array_is_fortran(ary)) + { + result = ary; + *is_new_object = 0; + } + else + { + Py_INCREF(array_descr(ary)); + result = (PyArrayObject*) PyArray_FromArray(ary, + array_descr(ary), +%#if NPY_API_VERSION < 0x00000007 + NPY_FORTRANORDER); +%#else + NPY_ARRAY_F_CONTIGUOUS); +%#endif + *is_new_object = 1; + } + return result; + } + + /* Convert a given PyObject to a contiguous PyArrayObject of the + * specified type. If the input object is not a contiguous + * PyArrayObject, a new one will be created and the new object flag + * will be set. + */ + PyArrayObject* obj_to_array_contiguous_allow_conversion(PyObject* input, + int typecode, + int* is_new_object) + { + int is_new1 = 0; + int is_new2 = 0; + PyArrayObject* ary2; + PyArrayObject* ary1 = obj_to_array_allow_conversion(input, + typecode, + &is_new1); + if (ary1) + { + ary2 = make_contiguous(ary1, &is_new2, 0, 0); + if ( is_new1 && is_new2) + { + Py_DECREF(ary1); + } + ary1 = ary2; + } + *is_new_object = is_new1 || is_new2; + return ary1; + } + + /* Convert a given PyObject to a Fortran-ordered PyArrayObject of the + * specified type. If the input object is not a Fortran-ordered + * PyArrayObject, a new one will be created and the new object flag + * will be set. + */ + PyArrayObject* obj_to_array_fortran_allow_conversion(PyObject* input, + int typecode, + int* is_new_object) + { + int is_new1 = 0; + int is_new2 = 0; + PyArrayObject* ary2; + PyArrayObject* ary1 = obj_to_array_allow_conversion(input, + typecode, + &is_new1); + if (ary1) + { + ary2 = make_fortran(ary1, &is_new2); + if (is_new1 && is_new2) + { + Py_DECREF(ary1); + } + ary1 = ary2; + } + *is_new_object = is_new1 || is_new2; + return ary1; + } +} /* end fragment */ + +/**********************************************************************/ + +%fragment("NumPy_Array_Requirements", + "header", + fragment="NumPy_Backward_Compatibility", + fragment="NumPy_Macros") +{ + /* Test whether a python object is contiguous. If array is + * contiguous, return 1. Otherwise, set the python error string and + * return 0. + */ + int require_contiguous(PyArrayObject* ary) + { + int contiguous = 1; + if (!array_is_contiguous(ary)) + { + PyErr_SetString(PyExc_TypeError, + "Array must be contiguous. A non-contiguous array was given"); + contiguous = 0; + } + return contiguous; + } + + /* Test whether a python object is (C_ or F_) contiguous. If array is + * contiguous, return 1. Otherwise, set the python error string and + * return 0. + */ + int require_c_or_f_contiguous(PyArrayObject* ary) + { + int contiguous = 1; + if (!(array_is_contiguous(ary) || array_is_fortran(ary))) + { + PyErr_SetString(PyExc_TypeError, + "Array must be contiguous (C_ or F_). A non-contiguous array was given"); + contiguous = 0; + } + return contiguous; + } + + /* Require that a numpy array is not byte-swapped. If the array is + * not byte-swapped, return 1. Otherwise, set the python error string + * and return 0. + */ + int require_native(PyArrayObject* ary) + { + int native = 1; + if (!array_is_native(ary)) + { + PyErr_SetString(PyExc_TypeError, + "Array must have native byteorder. " + "A byte-swapped array was given"); + native = 0; + } + return native; + } + + /* Require the given PyArrayObject to have a specified number of + * dimensions. If the array has the specified number of dimensions, + * return 1. Otherwise, set the python error string and return 0. + */ + int require_dimensions(PyArrayObject* ary, + int exact_dimensions) + { + int success = 1; + if (array_numdims(ary) != exact_dimensions) + { + PyErr_Format(PyExc_TypeError, + "Array must have %d dimensions. Given array has %d dimensions", + exact_dimensions, + array_numdims(ary)); + success = 0; + } + return success; + } + + /* Require the given PyArrayObject to have one of a list of specified + * number of dimensions. If the array has one of the specified number + * of dimensions, return 1. Otherwise, set the python error string + * and return 0. + */ + int require_dimensions_n(PyArrayObject* ary, + int* exact_dimensions, + int n) + { + int success = 0; + int i; + char dims_str[255] = ""; + char s[255]; + for (i = 0; i < n && !success; i++) + { + if (array_numdims(ary) == exact_dimensions[i]) + { + success = 1; + } + } + if (!success) + { + for (i = 0; i < n-1; i++) + { + sprintf(s, "%d, ", exact_dimensions[i]); + strcat(dims_str,s); + } + sprintf(s, " or %d", exact_dimensions[n-1]); + strcat(dims_str,s); + PyErr_Format(PyExc_TypeError, + "Array must have %s dimensions. Given array has %d dimensions", + dims_str, + array_numdims(ary)); + } + return success; + } + + /* Require the given PyArrayObject to have a specified shape. If the + * array has the specified shape, return 1. Otherwise, set the python + * error string and return 0. + */ + int require_size(PyArrayObject* ary, + npy_intp* size, + int n) + { + int i; + int success = 1; + size_t len; + char desired_dims[255] = "["; + char s[255]; + char actual_dims[255] = "["; + for(i=0; i < n;i++) + { + if (size[i] != -1 && size[i] != array_size(ary,i)) + { + success = 0; + } + } + if (!success) + { + for (i = 0; i < n; i++) + { + if (size[i] == -1) + { + sprintf(s, "*,"); + } + else + { + sprintf(s, "%ld,", (long int)size[i]); + } + strcat(desired_dims,s); + } + len = strlen(desired_dims); + desired_dims[len-1] = ']'; + for (i = 0; i < n; i++) + { + sprintf(s, "%ld,", (long int)array_size(ary,i)); + strcat(actual_dims,s); + } + len = strlen(actual_dims); + actual_dims[len-1] = ']'; + PyErr_Format(PyExc_TypeError, + "Array must have shape of %s. Given array has shape of %s", + desired_dims, + actual_dims); + } + return success; + } + + /* Require the given PyArrayObject to to be Fortran ordered. If the + * the PyArrayObject is already Fortran ordered, do nothing. Else, + * set the Fortran ordering flag and recompute the strides. + */ + int require_fortran(PyArrayObject* ary) + { + int success = 1; + int nd = array_numdims(ary); + int i; + npy_intp * strides = array_strides(ary); + if (array_is_fortran(ary)) return success; + int n_non_one = 0; + /* Set the Fortran ordered flag */ + const npy_intp *dims = array_dimensions(ary); + for (i=0; i < nd; ++i) + n_non_one += (dims[i] != 1) ? 1 : 0; + if (n_non_one > 1) + array_clearflags(ary,NPY_ARRAY_CARRAY); + array_enableflags(ary,NPY_ARRAY_FARRAY); + /* Recompute the strides */ + strides[0] = strides[nd-1]; + for (i=1; i < nd; ++i) + strides[i] = strides[i-1] * array_size(ary,i-1); + return success; + } +} + +/* Combine all NumPy fragments into one for convenience */ +%fragment("NumPy_Fragments", + "header", + fragment="NumPy_Backward_Compatibility", + fragment="NumPy_Macros", + fragment="NumPy_Utilities", + fragment="NumPy_Object_to_Array", + fragment="NumPy_Array_Requirements") +{ +} + +/* End John Hunter translation (with modifications by Bill Spotz) + */ + +/* %numpy_typemaps() macro + * + * This macro defines a family of 75 typemaps that allow C arguments + * of the form + * + * 1. (DATA_TYPE IN_ARRAY1[ANY]) + * 2. (DATA_TYPE* IN_ARRAY1, DIM_TYPE DIM1) + * 3. (DIM_TYPE DIM1, DATA_TYPE* IN_ARRAY1) + * + * 4. (DATA_TYPE IN_ARRAY2[ANY][ANY]) + * 5. (DATA_TYPE* IN_ARRAY2, DIM_TYPE DIM1, DIM_TYPE DIM2) + * 6. (DIM_TYPE DIM1, DIM_TYPE DIM2, DATA_TYPE* IN_ARRAY2) + * 7. (DATA_TYPE* IN_FARRAY2, DIM_TYPE DIM1, DIM_TYPE DIM2) + * 8. (DIM_TYPE DIM1, DIM_TYPE DIM2, DATA_TYPE* IN_FARRAY2) + * + * 9. (DATA_TYPE IN_ARRAY3[ANY][ANY][ANY]) + * 10. (DATA_TYPE* IN_ARRAY3, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3) + * 11. (DATA_TYPE** IN_ARRAY3, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3) + * 12. (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DATA_TYPE* IN_ARRAY3) + * 13. (DATA_TYPE* IN_FARRAY3, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3) + * 14. (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DATA_TYPE* IN_FARRAY3) + * + * 15. (DATA_TYPE IN_ARRAY4[ANY][ANY][ANY][ANY]) + * 16. (DATA_TYPE* IN_ARRAY4, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4) + * 17. (DATA_TYPE** IN_ARRAY4, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4) + * 18. (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, , DIM_TYPE DIM4, DATA_TYPE* IN_ARRAY4) + * 19. (DATA_TYPE* IN_FARRAY4, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4) + * 20. (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4, DATA_TYPE* IN_FARRAY4) + * + * 21. (DATA_TYPE INPLACE_ARRAY1[ANY]) + * 22. (DATA_TYPE* INPLACE_ARRAY1, DIM_TYPE DIM1) + * 23. (DIM_TYPE DIM1, DATA_TYPE* INPLACE_ARRAY1) + * + * 24. (DATA_TYPE INPLACE_ARRAY2[ANY][ANY]) + * 25. (DATA_TYPE* INPLACE_ARRAY2, DIM_TYPE DIM1, DIM_TYPE DIM2) + * 26. (DIM_TYPE DIM1, DIM_TYPE DIM2, DATA_TYPE* INPLACE_ARRAY2) + * 27. (DATA_TYPE* INPLACE_FARRAY2, DIM_TYPE DIM1, DIM_TYPE DIM2) + * 28. (DIM_TYPE DIM1, DIM_TYPE DIM2, DATA_TYPE* INPLACE_FARRAY2) + * + * 29. (DATA_TYPE INPLACE_ARRAY3[ANY][ANY][ANY]) + * 30. (DATA_TYPE* INPLACE_ARRAY3, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3) + * 31. (DATA_TYPE** INPLACE_ARRAY3, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3) + * 32. (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DATA_TYPE* INPLACE_ARRAY3) + * 33. (DATA_TYPE* INPLACE_FARRAY3, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3) + * 34. (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DATA_TYPE* INPLACE_FARRAY3) + * + * 35. (DATA_TYPE INPLACE_ARRAY4[ANY][ANY][ANY][ANY]) + * 36. (DATA_TYPE* INPLACE_ARRAY4, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4) + * 37. (DATA_TYPE** INPLACE_ARRAY4, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4) + * 38. (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4, DATA_TYPE* INPLACE_ARRAY4) + * 39. (DATA_TYPE* INPLACE_FARRAY4, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4) + * 40. (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4, DATA_TYPE* INPLACE_FARRAY4) + * + * 41. (DATA_TYPE ARGOUT_ARRAY1[ANY]) + * 42. (DATA_TYPE* ARGOUT_ARRAY1, DIM_TYPE DIM1) + * 43. (DIM_TYPE DIM1, DATA_TYPE* ARGOUT_ARRAY1) + * + * 44. (DATA_TYPE ARGOUT_ARRAY2[ANY][ANY]) + * + * 45. (DATA_TYPE ARGOUT_ARRAY3[ANY][ANY][ANY]) + * + * 46. (DATA_TYPE ARGOUT_ARRAY4[ANY][ANY][ANY][ANY]) + * + * 47. (DATA_TYPE** ARGOUTVIEW_ARRAY1, DIM_TYPE* DIM1) + * 48. (DIM_TYPE* DIM1, DATA_TYPE** ARGOUTVIEW_ARRAY1) + * + * 49. (DATA_TYPE** ARGOUTVIEW_ARRAY2, DIM_TYPE* DIM1, DIM_TYPE* DIM2) + * 50. (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DATA_TYPE** ARGOUTVIEW_ARRAY2) + * 51. (DATA_TYPE** ARGOUTVIEW_FARRAY2, DIM_TYPE* DIM1, DIM_TYPE* DIM2) + * 52. (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DATA_TYPE** ARGOUTVIEW_FARRAY2) + * + * 53. (DATA_TYPE** ARGOUTVIEW_ARRAY3, DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3) + * 54. (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DATA_TYPE** ARGOUTVIEW_ARRAY3) + * 55. (DATA_TYPE** ARGOUTVIEW_FARRAY3, DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3) + * 56. (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DATA_TYPE** ARGOUTVIEW_FARRAY3) + * + * 57. (DATA_TYPE** ARGOUTVIEW_ARRAY4, DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DIM_TYPE* DIM4) + * 58. (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DIM_TYPE* DIM4, DATA_TYPE** ARGOUTVIEW_ARRAY4) + * 59. (DATA_TYPE** ARGOUTVIEW_FARRAY4, DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DIM_TYPE* DIM4) + * 60. (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DIM_TYPE* DIM4, DATA_TYPE** ARGOUTVIEW_FARRAY4) + * + * 61. (DATA_TYPE** ARGOUTVIEWM_ARRAY1, DIM_TYPE* DIM1) + * 62. (DIM_TYPE* DIM1, DATA_TYPE** ARGOUTVIEWM_ARRAY1) + * + * 63. (DATA_TYPE** ARGOUTVIEWM_ARRAY2, DIM_TYPE* DIM1, DIM_TYPE* DIM2) + * 64. (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DATA_TYPE** ARGOUTVIEWM_ARRAY2) + * 65. (DATA_TYPE** ARGOUTVIEWM_FARRAY2, DIM_TYPE* DIM1, DIM_TYPE* DIM2) + * 66. (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DATA_TYPE** ARGOUTVIEWM_FARRAY2) + * + * 67. (DATA_TYPE** ARGOUTVIEWM_ARRAY3, DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3) + * 68. (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DATA_TYPE** ARGOUTVIEWM_ARRAY3) + * 69. (DATA_TYPE** ARGOUTVIEWM_FARRAY3, DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3) + * 70. (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DATA_TYPE** ARGOUTVIEWM_FARRAY3) + * + * 71. (DATA_TYPE** ARGOUTVIEWM_ARRAY4, DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DIM_TYPE* DIM4) + * 72. (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DIM_TYPE* DIM4, DATA_TYPE** ARGOUTVIEWM_ARRAY4) + * 73. (DATA_TYPE** ARGOUTVIEWM_FARRAY4, DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DIM_TYPE* DIM4) + * 74. (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DIM_TYPE* DIM4, DATA_TYPE** ARGOUTVIEWM_FARRAY4) + * + * 75. (DATA_TYPE* INPLACE_ARRAY_FLAT, DIM_TYPE DIM_FLAT) + * + * where "DATA_TYPE" is any type supported by the NumPy module, and + * "DIM_TYPE" is any int-like type suitable for specifying dimensions. + * The difference between "ARRAY" typemaps and "FARRAY" typemaps is + * that the "FARRAY" typemaps expect Fortran ordering of + * multidimensional arrays. In python, the dimensions will not need + * to be specified (except for the "DATA_TYPE* ARGOUT_ARRAY1" + * typemaps). The IN_ARRAYs can be a numpy array or any sequence that + * can be converted to a numpy array of the specified type. The + * INPLACE_ARRAYs must be numpy arrays of the appropriate type. The + * ARGOUT_ARRAYs will be returned as new numpy arrays of the + * appropriate type. + * + * These typemaps can be applied to existing functions using the + * %apply directive. For example: + * + * %apply (double* IN_ARRAY1, int DIM1) {(double* series, int length)}; + * double prod(double* series, int length); + * + * %apply (int DIM1, int DIM2, double* INPLACE_ARRAY2) + * {(int rows, int cols, double* matrix )}; + * void floor(int rows, int cols, double* matrix, double f); + * + * %apply (double IN_ARRAY3[ANY][ANY][ANY]) + * {(double tensor[2][2][2] )}; + * %apply (double ARGOUT_ARRAY3[ANY][ANY][ANY]) + * {(double low[2][2][2] )}; + * %apply (double ARGOUT_ARRAY3[ANY][ANY][ANY]) + * {(double upp[2][2][2] )}; + * void luSplit(double tensor[2][2][2], + * double low[2][2][2], + * double upp[2][2][2] ); + * + * or directly with + * + * double prod(double* IN_ARRAY1, int DIM1); + * + * void floor(int DIM1, int DIM2, double* INPLACE_ARRAY2, double f); + * + * void luSplit(double IN_ARRAY3[ANY][ANY][ANY], + * double ARGOUT_ARRAY3[ANY][ANY][ANY], + * double ARGOUT_ARRAY3[ANY][ANY][ANY]); + */ + +%define %numpy_typemaps(DATA_TYPE, DATA_TYPECODE, DIM_TYPE) + +/************************/ +/* Input Array Typemaps */ +/************************/ + +/* Typemap suite for (DATA_TYPE IN_ARRAY1[ANY]) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DATA_TYPE IN_ARRAY1[ANY]) +{ + $1 = is_array($input) || PySequence_Check($input); +} +%typemap(in, + fragment="NumPy_Fragments") + (DATA_TYPE IN_ARRAY1[ANY]) + (PyArrayObject* array=NULL, int is_new_object=0) +{ + npy_intp size[1] = { $1_dim0 }; + array = obj_to_array_contiguous_allow_conversion($input, + DATA_TYPECODE, + &is_new_object); + if (!array || !require_dimensions(array, 1) || + !require_size(array, size, 1)) SWIG_fail; + $1 = ($1_ltype) array_data(array); +} +%typemap(freearg) + (DATA_TYPE IN_ARRAY1[ANY]) +{ + if (is_new_object$argnum && array$argnum) + { Py_DECREF(array$argnum); } +} + +/* Typemap suite for (DATA_TYPE* IN_ARRAY1, DIM_TYPE DIM1) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DATA_TYPE* IN_ARRAY1, DIM_TYPE DIM1) +{ + $1 = is_array($input) || PySequence_Check($input); +} +%typemap(in, + fragment="NumPy_Fragments") + (DATA_TYPE* IN_ARRAY1, DIM_TYPE DIM1) + (PyArrayObject* array=NULL, int is_new_object=0) +{ + npy_intp size[1] = { -1 }; + array = obj_to_array_contiguous_allow_conversion($input, + DATA_TYPECODE, + &is_new_object); + if (!array || !require_dimensions(array, 1) || + !require_size(array, size, 1)) SWIG_fail; + $1 = (DATA_TYPE*) array_data(array); + $2 = (DIM_TYPE) array_size(array,0); +} +%typemap(freearg) + (DATA_TYPE* IN_ARRAY1, DIM_TYPE DIM1) +{ + if (is_new_object$argnum && array$argnum) + { Py_DECREF(array$argnum); } +} + +/* Typemap suite for (DIM_TYPE DIM1, DATA_TYPE* IN_ARRAY1) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DIM_TYPE DIM1, DATA_TYPE* IN_ARRAY1) +{ + $1 = is_array($input) || PySequence_Check($input); +} +%typemap(in, + fragment="NumPy_Fragments") + (DIM_TYPE DIM1, DATA_TYPE* IN_ARRAY1) + (PyArrayObject* array=NULL, int is_new_object=0) +{ + npy_intp size[1] = {-1}; + array = obj_to_array_contiguous_allow_conversion($input, + DATA_TYPECODE, + &is_new_object); + if (!array || !require_dimensions(array, 1) || + !require_size(array, size, 1)) SWIG_fail; + $1 = (DIM_TYPE) array_size(array,0); + $2 = (DATA_TYPE*) array_data(array); +} +%typemap(freearg) + (DIM_TYPE DIM1, DATA_TYPE* IN_ARRAY1) +{ + if (is_new_object$argnum && array$argnum) + { Py_DECREF(array$argnum); } +} + +/* Typemap suite for (DATA_TYPE IN_ARRAY2[ANY][ANY]) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DATA_TYPE IN_ARRAY2[ANY][ANY]) +{ + $1 = is_array($input) || PySequence_Check($input); +} +%typemap(in, + fragment="NumPy_Fragments") + (DATA_TYPE IN_ARRAY2[ANY][ANY]) + (PyArrayObject* array=NULL, int is_new_object=0) +{ + npy_intp size[2] = { $1_dim0, $1_dim1 }; + array = obj_to_array_contiguous_allow_conversion($input, + DATA_TYPECODE, + &is_new_object); + if (!array || !require_dimensions(array, 2) || + !require_size(array, size, 2)) SWIG_fail; + $1 = ($1_ltype) array_data(array); +} +%typemap(freearg) + (DATA_TYPE IN_ARRAY2[ANY][ANY]) +{ + if (is_new_object$argnum && array$argnum) + { Py_DECREF(array$argnum); } +} + +/* Typemap suite for (DATA_TYPE* IN_ARRAY2, DIM_TYPE DIM1, DIM_TYPE DIM2) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DATA_TYPE* IN_ARRAY2, DIM_TYPE DIM1, DIM_TYPE DIM2) +{ + $1 = is_array($input) || PySequence_Check($input); +} +%typemap(in, + fragment="NumPy_Fragments") + (DATA_TYPE* IN_ARRAY2, DIM_TYPE DIM1, DIM_TYPE DIM2) + (PyArrayObject* array=NULL, int is_new_object=0) +{ + npy_intp size[2] = { -1, -1 }; + array = obj_to_array_contiguous_allow_conversion($input, DATA_TYPECODE, + &is_new_object); + if (!array || !require_dimensions(array, 2) || + !require_size(array, size, 2)) SWIG_fail; + $1 = (DATA_TYPE*) array_data(array); + $2 = (DIM_TYPE) array_size(array,0); + $3 = (DIM_TYPE) array_size(array,1); +} +%typemap(freearg) + (DATA_TYPE* IN_ARRAY2, DIM_TYPE DIM1, DIM_TYPE DIM2) +{ + if (is_new_object$argnum && array$argnum) + { Py_DECREF(array$argnum); } +} + +/* Typemap suite for (DIM_TYPE DIM1, DIM_TYPE DIM2, DATA_TYPE* IN_ARRAY2) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DIM_TYPE DIM1, DIM_TYPE DIM2, DATA_TYPE* IN_ARRAY2) +{ + $1 = is_array($input) || PySequence_Check($input); +} +%typemap(in, + fragment="NumPy_Fragments") + (DIM_TYPE DIM1, DIM_TYPE DIM2, DATA_TYPE* IN_ARRAY2) + (PyArrayObject* array=NULL, int is_new_object=0) +{ + npy_intp size[2] = { -1, -1 }; + array = obj_to_array_contiguous_allow_conversion($input, + DATA_TYPECODE, + &is_new_object); + if (!array || !require_dimensions(array, 2) || + !require_size(array, size, 2)) SWIG_fail; + $1 = (DIM_TYPE) array_size(array,0); + $2 = (DIM_TYPE) array_size(array,1); + $3 = (DATA_TYPE*) array_data(array); +} +%typemap(freearg) + (DIM_TYPE DIM1, DIM_TYPE DIM2, DATA_TYPE* IN_ARRAY2) +{ + if (is_new_object$argnum && array$argnum) + { Py_DECREF(array$argnum); } +} + +/* Typemap suite for (DATA_TYPE* IN_FARRAY2, DIM_TYPE DIM1, DIM_TYPE DIM2) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DATA_TYPE* IN_FARRAY2, DIM_TYPE DIM1, DIM_TYPE DIM2) +{ + $1 = is_array($input) || PySequence_Check($input); +} +%typemap(in, + fragment="NumPy_Fragments") + (DATA_TYPE* IN_FARRAY2, DIM_TYPE DIM1, DIM_TYPE DIM2) + (PyArrayObject* array=NULL, int is_new_object=0) +{ + npy_intp size[2] = { -1, -1 }; + array = obj_to_array_fortran_allow_conversion($input, + DATA_TYPECODE, + &is_new_object); + if (!array || !require_dimensions(array, 2) || + !require_size(array, size, 2) || !require_fortran(array)) SWIG_fail; + $1 = (DATA_TYPE*) array_data(array); + $2 = (DIM_TYPE) array_size(array,0); + $3 = (DIM_TYPE) array_size(array,1); +} +%typemap(freearg) + (DATA_TYPE* IN_FARRAY2, DIM_TYPE DIM1, DIM_TYPE DIM2) +{ + if (is_new_object$argnum && array$argnum) + { Py_DECREF(array$argnum); } +} + +/* Typemap suite for (DIM_TYPE DIM1, DIM_TYPE DIM2, DATA_TYPE* IN_FARRAY2) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DIM_TYPE DIM1, DIM_TYPE DIM2, DATA_TYPE* IN_FARRAY2) +{ + $1 = is_array($input) || PySequence_Check($input); +} +%typemap(in, + fragment="NumPy_Fragments") + (DIM_TYPE DIM1, DIM_TYPE DIM2, DATA_TYPE* IN_FARRAY2) + (PyArrayObject* array=NULL, int is_new_object=0) +{ + npy_intp size[2] = { -1, -1 }; + array = obj_to_array_fortran_allow_conversion($input, + DATA_TYPECODE, + &is_new_object); + if (!array || !require_dimensions(array, 2) || + !require_size(array, size, 2) || !require_fortran(array)) SWIG_fail; + $1 = (DIM_TYPE) array_size(array,0); + $2 = (DIM_TYPE) array_size(array,1); + $3 = (DATA_TYPE*) array_data(array); +} +%typemap(freearg) + (DIM_TYPE DIM1, DIM_TYPE DIM2, DATA_TYPE* IN_FARRAY2) +{ + if (is_new_object$argnum && array$argnum) + { Py_DECREF(array$argnum); } +} + +/* Typemap suite for (DATA_TYPE IN_ARRAY3[ANY][ANY][ANY]) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DATA_TYPE IN_ARRAY3[ANY][ANY][ANY]) +{ + $1 = is_array($input) || PySequence_Check($input); +} +%typemap(in, + fragment="NumPy_Fragments") + (DATA_TYPE IN_ARRAY3[ANY][ANY][ANY]) + (PyArrayObject* array=NULL, int is_new_object=0) +{ + npy_intp size[3] = { $1_dim0, $1_dim1, $1_dim2 }; + array = obj_to_array_contiguous_allow_conversion($input, + DATA_TYPECODE, + &is_new_object); + if (!array || !require_dimensions(array, 3) || + !require_size(array, size, 3)) SWIG_fail; + $1 = ($1_ltype) array_data(array); +} +%typemap(freearg) + (DATA_TYPE IN_ARRAY3[ANY][ANY][ANY]) +{ + if (is_new_object$argnum && array$argnum) + { Py_DECREF(array$argnum); } +} + +/* Typemap suite for (DATA_TYPE* IN_ARRAY3, DIM_TYPE DIM1, DIM_TYPE DIM2, + * DIM_TYPE DIM3) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DATA_TYPE* IN_ARRAY3, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3) +{ + $1 = is_array($input) || PySequence_Check($input); +} +%typemap(in, + fragment="NumPy_Fragments") + (DATA_TYPE* IN_ARRAY3, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3) + (PyArrayObject* array=NULL, int is_new_object=0) +{ + npy_intp size[3] = { -1, -1, -1 }; + array = obj_to_array_contiguous_allow_conversion($input, DATA_TYPECODE, + &is_new_object); + if (!array || !require_dimensions(array, 3) || + !require_size(array, size, 3)) SWIG_fail; + $1 = (DATA_TYPE*) array_data(array); + $2 = (DIM_TYPE) array_size(array,0); + $3 = (DIM_TYPE) array_size(array,1); + $4 = (DIM_TYPE) array_size(array,2); +} +%typemap(freearg) + (DATA_TYPE* IN_ARRAY3, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3) +{ + if (is_new_object$argnum && array$argnum) + { Py_DECREF(array$argnum); } +} + +/* Typemap suite for (DATA_TYPE** IN_ARRAY3, DIM_TYPE DIM1, DIM_TYPE DIM2, + * DIM_TYPE DIM3) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DATA_TYPE** IN_ARRAY3, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3) +{ + /* for now, only concerned with lists */ + $1 = PySequence_Check($input); +} +%typemap(in, + fragment="NumPy_Fragments") + (DATA_TYPE** IN_ARRAY3, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3) + (DATA_TYPE** array=NULL, PyArrayObject** object_array=NULL, int* is_new_object_array=NULL) +{ + npy_intp size[2] = { -1, -1 }; + PyArrayObject* temp_array; + Py_ssize_t i; + int is_new_object; + + /* length of the list */ + $2 = PyList_Size($input); + + /* the arrays */ + array = (DATA_TYPE **)malloc($2*sizeof(DATA_TYPE *)); + object_array = (PyArrayObject **)calloc($2,sizeof(PyArrayObject *)); + is_new_object_array = (int *)calloc($2,sizeof(int)); + + if (array == NULL || object_array == NULL || is_new_object_array == NULL) + { + SWIG_fail; + } + + for (i=0; i<$2; i++) + { + temp_array = obj_to_array_contiguous_allow_conversion(PySequence_GetItem($input,i), DATA_TYPECODE, &is_new_object); + + /* the new array must be stored so that it can be destroyed in freearg */ + object_array[i] = temp_array; + is_new_object_array[i] = is_new_object; + + if (!temp_array || !require_dimensions(temp_array, 2)) SWIG_fail; + + /* store the size of the first array in the list, then use that for comparison. */ + if (i == 0) + { + size[0] = array_size(temp_array,0); + size[1] = array_size(temp_array,1); + } + + if (!require_size(temp_array, size, 2)) SWIG_fail; + + array[i] = (DATA_TYPE*) array_data(temp_array); + } + + $1 = (DATA_TYPE**) array; + $3 = (DIM_TYPE) size[0]; + $4 = (DIM_TYPE) size[1]; +} +%typemap(freearg) + (DATA_TYPE** IN_ARRAY3, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3) +{ + Py_ssize_t i; + + if (array$argnum!=NULL) free(array$argnum); + + /*freeing the individual arrays if needed */ + if (object_array$argnum!=NULL) + { + if (is_new_object_array$argnum!=NULL) + { + for (i=0; i<$2; i++) + { + if (object_array$argnum[i] != NULL && is_new_object_array$argnum[i]) + { Py_DECREF(object_array$argnum[i]); } + } + free(is_new_object_array$argnum); + } + free(object_array$argnum); + } +} + +/* Typemap suite for (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, + * DATA_TYPE* IN_ARRAY3) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DATA_TYPE* IN_ARRAY3) +{ + $1 = is_array($input) || PySequence_Check($input); +} +%typemap(in, + fragment="NumPy_Fragments") + (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DATA_TYPE* IN_ARRAY3) + (PyArrayObject* array=NULL, int is_new_object=0) +{ + npy_intp size[3] = { -1, -1, -1 }; + array = obj_to_array_contiguous_allow_conversion($input, DATA_TYPECODE, + &is_new_object); + if (!array || !require_dimensions(array, 3) || + !require_size(array, size, 3)) SWIG_fail; + $1 = (DIM_TYPE) array_size(array,0); + $2 = (DIM_TYPE) array_size(array,1); + $3 = (DIM_TYPE) array_size(array,2); + $4 = (DATA_TYPE*) array_data(array); +} +%typemap(freearg) + (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DATA_TYPE* IN_ARRAY3) +{ + if (is_new_object$argnum && array$argnum) + { Py_DECREF(array$argnum); } +} + +/* Typemap suite for (DATA_TYPE* IN_FARRAY3, DIM_TYPE DIM1, DIM_TYPE DIM2, + * DIM_TYPE DIM3) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DATA_TYPE* IN_FARRAY3, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3) +{ + $1 = is_array($input) || PySequence_Check($input); +} +%typemap(in, + fragment="NumPy_Fragments") + (DATA_TYPE* IN_FARRAY3, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3) + (PyArrayObject* array=NULL, int is_new_object=0) +{ + npy_intp size[3] = { -1, -1, -1 }; + array = obj_to_array_fortran_allow_conversion($input, DATA_TYPECODE, + &is_new_object); + if (!array || !require_dimensions(array, 3) || + !require_size(array, size, 3) | !require_fortran(array)) SWIG_fail; + $1 = (DATA_TYPE*) array_data(array); + $2 = (DIM_TYPE) array_size(array,0); + $3 = (DIM_TYPE) array_size(array,1); + $4 = (DIM_TYPE) array_size(array,2); +} +%typemap(freearg) + (DATA_TYPE* IN_FARRAY3, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3) +{ + if (is_new_object$argnum && array$argnum) + { Py_DECREF(array$argnum); } +} + +/* Typemap suite for (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, + * DATA_TYPE* IN_FARRAY3) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DATA_TYPE* IN_FARRAY3) +{ + $1 = is_array($input) || PySequence_Check($input); +} +%typemap(in, + fragment="NumPy_Fragments") + (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DATA_TYPE* IN_FARRAY3) + (PyArrayObject* array=NULL, int is_new_object=0) +{ + npy_intp size[3] = { -1, -1, -1 }; + array = obj_to_array_fortran_allow_conversion($input, + DATA_TYPECODE, + &is_new_object); + if (!array || !require_dimensions(array, 3) || + !require_size(array, size, 3) || !require_fortran(array)) SWIG_fail; + $1 = (DIM_TYPE) array_size(array,0); + $2 = (DIM_TYPE) array_size(array,1); + $3 = (DIM_TYPE) array_size(array,2); + $4 = (DATA_TYPE*) array_data(array); +} +%typemap(freearg) + (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DATA_TYPE* IN_FARRAY3) +{ + if (is_new_object$argnum && array$argnum) + { Py_DECREF(array$argnum); } +} + +/* Typemap suite for (DATA_TYPE IN_ARRAY4[ANY][ANY][ANY][ANY]) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DATA_TYPE IN_ARRAY4[ANY][ANY][ANY][ANY]) +{ + $1 = is_array($input) || PySequence_Check($input); +} +%typemap(in, + fragment="NumPy_Fragments") + (DATA_TYPE IN_ARRAY4[ANY][ANY][ANY][ANY]) + (PyArrayObject* array=NULL, int is_new_object=0) +{ + npy_intp size[4] = { $1_dim0, $1_dim1, $1_dim2 , $1_dim3}; + array = obj_to_array_contiguous_allow_conversion($input, DATA_TYPECODE, + &is_new_object); + if (!array || !require_dimensions(array, 4) || + !require_size(array, size, 4)) SWIG_fail; + $1 = ($1_ltype) array_data(array); +} +%typemap(freearg) + (DATA_TYPE IN_ARRAY4[ANY][ANY][ANY][ANY]) +{ + if (is_new_object$argnum && array$argnum) + { Py_DECREF(array$argnum); } +} + +/* Typemap suite for (DATA_TYPE* IN_ARRAY4, DIM_TYPE DIM1, DIM_TYPE DIM2, + * DIM_TYPE DIM3, DIM_TYPE DIM4) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DATA_TYPE* IN_ARRAY4, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4) +{ + $1 = is_array($input) || PySequence_Check($input); +} +%typemap(in, + fragment="NumPy_Fragments") + (DATA_TYPE* IN_ARRAY4, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4) + (PyArrayObject* array=NULL, int is_new_object=0) +{ + npy_intp size[4] = { -1, -1, -1, -1 }; + array = obj_to_array_contiguous_allow_conversion($input, DATA_TYPECODE, + &is_new_object); + if (!array || !require_dimensions(array, 4) || + !require_size(array, size, 4)) SWIG_fail; + $1 = (DATA_TYPE*) array_data(array); + $2 = (DIM_TYPE) array_size(array,0); + $3 = (DIM_TYPE) array_size(array,1); + $4 = (DIM_TYPE) array_size(array,2); + $5 = (DIM_TYPE) array_size(array,3); +} +%typemap(freearg) + (DATA_TYPE* IN_ARRAY4, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4) +{ + if (is_new_object$argnum && array$argnum) + { Py_DECREF(array$argnum); } +} + +/* Typemap suite for (DATA_TYPE** IN_ARRAY4, DIM_TYPE DIM1, DIM_TYPE DIM2, + * DIM_TYPE DIM3, DIM_TYPE DIM4) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DATA_TYPE** IN_ARRAY4, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4) +{ + /* for now, only concerned with lists */ + $1 = PySequence_Check($input); +} +%typemap(in, + fragment="NumPy_Fragments") + (DATA_TYPE** IN_ARRAY4, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4) + (DATA_TYPE** array=NULL, PyArrayObject** object_array=NULL, int* is_new_object_array=NULL) +{ + npy_intp size[3] = { -1, -1, -1 }; + PyArrayObject* temp_array; + Py_ssize_t i; + int is_new_object; + + /* length of the list */ + $2 = PyList_Size($input); + + /* the arrays */ + array = (DATA_TYPE **)malloc($2*sizeof(DATA_TYPE *)); + object_array = (PyArrayObject **)calloc($2,sizeof(PyArrayObject *)); + is_new_object_array = (int *)calloc($2,sizeof(int)); + + if (array == NULL || object_array == NULL || is_new_object_array == NULL) + { + SWIG_fail; + } + + for (i=0; i<$2; i++) + { + temp_array = obj_to_array_contiguous_allow_conversion(PySequence_GetItem($input,i), DATA_TYPECODE, &is_new_object); + + /* the new array must be stored so that it can be destroyed in freearg */ + object_array[i] = temp_array; + is_new_object_array[i] = is_new_object; + + if (!temp_array || !require_dimensions(temp_array, 3)) SWIG_fail; + + /* store the size of the first array in the list, then use that for comparison. */ + if (i == 0) + { + size[0] = array_size(temp_array,0); + size[1] = array_size(temp_array,1); + size[2] = array_size(temp_array,2); + } + + if (!require_size(temp_array, size, 3)) SWIG_fail; + + array[i] = (DATA_TYPE*) array_data(temp_array); + } + + $1 = (DATA_TYPE**) array; + $3 = (DIM_TYPE) size[0]; + $4 = (DIM_TYPE) size[1]; + $5 = (DIM_TYPE) size[2]; +} +%typemap(freearg) + (DATA_TYPE** IN_ARRAY4, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4) +{ + Py_ssize_t i; + + if (array$argnum!=NULL) free(array$argnum); + + /*freeing the individual arrays if needed */ + if (object_array$argnum!=NULL) + { + if (is_new_object_array$argnum!=NULL) + { + for (i=0; i<$2; i++) + { + if (object_array$argnum[i] != NULL && is_new_object_array$argnum[i]) + { Py_DECREF(object_array$argnum[i]); } + } + free(is_new_object_array$argnum); + } + free(object_array$argnum); + } +} + +/* Typemap suite for (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4, + * DATA_TYPE* IN_ARRAY4) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4, DATA_TYPE* IN_ARRAY4) +{ + $1 = is_array($input) || PySequence_Check($input); +} +%typemap(in, + fragment="NumPy_Fragments") + (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4, DATA_TYPE* IN_ARRAY4) + (PyArrayObject* array=NULL, int is_new_object=0) +{ + npy_intp size[4] = { -1, -1, -1 , -1}; + array = obj_to_array_contiguous_allow_conversion($input, DATA_TYPECODE, + &is_new_object); + if (!array || !require_dimensions(array, 4) || + !require_size(array, size, 4)) SWIG_fail; + $1 = (DIM_TYPE) array_size(array,0); + $2 = (DIM_TYPE) array_size(array,1); + $3 = (DIM_TYPE) array_size(array,2); + $4 = (DIM_TYPE) array_size(array,3); + $5 = (DATA_TYPE*) array_data(array); +} +%typemap(freearg) + (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4, DATA_TYPE* IN_ARRAY4) +{ + if (is_new_object$argnum && array$argnum) + { Py_DECREF(array$argnum); } +} + +/* Typemap suite for (DATA_TYPE* IN_FARRAY4, DIM_TYPE DIM1, DIM_TYPE DIM2, + * DIM_TYPE DIM3, DIM_TYPE DIM4) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DATA_TYPE* IN_FARRAY4, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4) +{ + $1 = is_array($input) || PySequence_Check($input); +} +%typemap(in, + fragment="NumPy_Fragments") + (DATA_TYPE* IN_FARRAY4, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4) + (PyArrayObject* array=NULL, int is_new_object=0) +{ + npy_intp size[4] = { -1, -1, -1, -1 }; + array = obj_to_array_fortran_allow_conversion($input, DATA_TYPECODE, + &is_new_object); + if (!array || !require_dimensions(array, 4) || + !require_size(array, size, 4) | !require_fortran(array)) SWIG_fail; + $1 = (DATA_TYPE*) array_data(array); + $2 = (DIM_TYPE) array_size(array,0); + $3 = (DIM_TYPE) array_size(array,1); + $4 = (DIM_TYPE) array_size(array,2); + $5 = (DIM_TYPE) array_size(array,3); +} +%typemap(freearg) + (DATA_TYPE* IN_FARRAY4, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4) +{ + if (is_new_object$argnum && array$argnum) + { Py_DECREF(array$argnum); } +} + +/* Typemap suite for (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4, + * DATA_TYPE* IN_FARRAY4) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4, DATA_TYPE* IN_FARRAY4) +{ + $1 = is_array($input) || PySequence_Check($input); +} +%typemap(in, + fragment="NumPy_Fragments") + (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4, DATA_TYPE* IN_FARRAY4) + (PyArrayObject* array=NULL, int is_new_object=0) +{ + npy_intp size[4] = { -1, -1, -1 , -1 }; + array = obj_to_array_fortran_allow_conversion($input, DATA_TYPECODE, + &is_new_object); + if (!array || !require_dimensions(array, 4) || + !require_size(array, size, 4) || !require_fortran(array)) SWIG_fail; + $1 = (DIM_TYPE) array_size(array,0); + $2 = (DIM_TYPE) array_size(array,1); + $3 = (DIM_TYPE) array_size(array,2); + $4 = (DIM_TYPE) array_size(array,3); + $5 = (DATA_TYPE*) array_data(array); +} +%typemap(freearg) + (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4, DATA_TYPE* IN_FARRAY4) +{ + if (is_new_object$argnum && array$argnum) + { Py_DECREF(array$argnum); } +} + +/***************************/ +/* In-Place Array Typemaps */ +/***************************/ + +/* Typemap suite for (DATA_TYPE INPLACE_ARRAY1[ANY]) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DATA_TYPE INPLACE_ARRAY1[ANY]) +{ + $1 = is_array($input) && PyArray_EquivTypenums(array_type($input), + DATA_TYPECODE); +} +%typemap(in, + fragment="NumPy_Fragments") + (DATA_TYPE INPLACE_ARRAY1[ANY]) + (PyArrayObject* array=NULL) +{ + npy_intp size[1] = { $1_dim0 }; + array = obj_to_array_no_conversion($input, DATA_TYPECODE); + if (!array || !require_dimensions(array,1) || !require_size(array, size, 1) || + !require_contiguous(array) || !require_native(array)) SWIG_fail; + $1 = ($1_ltype) array_data(array); +} + +/* Typemap suite for (DATA_TYPE* INPLACE_ARRAY1, DIM_TYPE DIM1) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DATA_TYPE* INPLACE_ARRAY1, DIM_TYPE DIM1) +{ + $1 = is_array($input) && PyArray_EquivTypenums(array_type($input), + DATA_TYPECODE); +} +%typemap(in, + fragment="NumPy_Fragments") + (DATA_TYPE* INPLACE_ARRAY1, DIM_TYPE DIM1) + (PyArrayObject* array=NULL, int i=1) +{ + array = obj_to_array_no_conversion($input, DATA_TYPECODE); + if (!array || !require_dimensions(array,1) || !require_contiguous(array) + || !require_native(array)) SWIG_fail; + $1 = (DATA_TYPE*) array_data(array); + $2 = 1; + for (i=0; i < array_numdims(array); ++i) $2 *= array_size(array,i); +} + +/* Typemap suite for (DIM_TYPE DIM1, DATA_TYPE* INPLACE_ARRAY1) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DIM_TYPE DIM1, DATA_TYPE* INPLACE_ARRAY1) +{ + $1 = is_array($input) && PyArray_EquivTypenums(array_type($input), + DATA_TYPECODE); +} +%typemap(in, + fragment="NumPy_Fragments") + (DIM_TYPE DIM1, DATA_TYPE* INPLACE_ARRAY1) + (PyArrayObject* array=NULL, int i=0) +{ + array = obj_to_array_no_conversion($input, DATA_TYPECODE); + if (!array || !require_dimensions(array,1) || !require_contiguous(array) + || !require_native(array)) SWIG_fail; + $1 = 1; + for (i=0; i < array_numdims(array); ++i) $1 *= array_size(array,i); + $2 = (DATA_TYPE*) array_data(array); +} + +/* Typemap suite for (DATA_TYPE INPLACE_ARRAY2[ANY][ANY]) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DATA_TYPE INPLACE_ARRAY2[ANY][ANY]) +{ + $1 = is_array($input) && PyArray_EquivTypenums(array_type($input), + DATA_TYPECODE); +} +%typemap(in, + fragment="NumPy_Fragments") + (DATA_TYPE INPLACE_ARRAY2[ANY][ANY]) + (PyArrayObject* array=NULL) +{ + npy_intp size[2] = { $1_dim0, $1_dim1 }; + array = obj_to_array_no_conversion($input, DATA_TYPECODE); + if (!array || !require_dimensions(array,2) || !require_size(array, size, 2) || + !require_contiguous(array) || !require_native(array)) SWIG_fail; + $1 = ($1_ltype) array_data(array); +} + +/* Typemap suite for (DATA_TYPE* INPLACE_ARRAY2, DIM_TYPE DIM1, DIM_TYPE DIM2) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DATA_TYPE* INPLACE_ARRAY2, DIM_TYPE DIM1, DIM_TYPE DIM2) +{ + $1 = is_array($input) && PyArray_EquivTypenums(array_type($input), + DATA_TYPECODE); +} +%typemap(in, + fragment="NumPy_Fragments") + (DATA_TYPE* INPLACE_ARRAY2, DIM_TYPE DIM1, DIM_TYPE DIM2) + (PyArrayObject* array=NULL) +{ + array = obj_to_array_no_conversion($input, DATA_TYPECODE); + if (!array || !require_dimensions(array,2) || !require_contiguous(array) + || !require_native(array)) SWIG_fail; + $1 = (DATA_TYPE*) array_data(array); + $2 = (DIM_TYPE) array_size(array,0); + $3 = (DIM_TYPE) array_size(array,1); +} + +/* Typemap suite for (DIM_TYPE DIM1, DIM_TYPE DIM2, DATA_TYPE* INPLACE_ARRAY2) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DIM_TYPE DIM1, DIM_TYPE DIM2, DATA_TYPE* INPLACE_ARRAY2) +{ + $1 = is_array($input) && PyArray_EquivTypenums(array_type($input), + DATA_TYPECODE); +} +%typemap(in, + fragment="NumPy_Fragments") + (DIM_TYPE DIM1, DIM_TYPE DIM2, DATA_TYPE* INPLACE_ARRAY2) + (PyArrayObject* array=NULL) +{ + array = obj_to_array_no_conversion($input, DATA_TYPECODE); + if (!array || !require_dimensions(array,2) || !require_contiguous(array) || + !require_native(array)) SWIG_fail; + $1 = (DIM_TYPE) array_size(array,0); + $2 = (DIM_TYPE) array_size(array,1); + $3 = (DATA_TYPE*) array_data(array); +} + +/* Typemap suite for (DATA_TYPE* INPLACE_FARRAY2, DIM_TYPE DIM1, DIM_TYPE DIM2) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DATA_TYPE* INPLACE_FARRAY2, DIM_TYPE DIM1, DIM_TYPE DIM2) +{ + $1 = is_array($input) && PyArray_EquivTypenums(array_type($input), + DATA_TYPECODE); +} +%typemap(in, + fragment="NumPy_Fragments") + (DATA_TYPE* INPLACE_FARRAY2, DIM_TYPE DIM1, DIM_TYPE DIM2) + (PyArrayObject* array=NULL) +{ + array = obj_to_array_no_conversion($input, DATA_TYPECODE); + if (!array || !require_dimensions(array,2) || !require_contiguous(array) + || !require_native(array) || !require_fortran(array)) SWIG_fail; + $1 = (DATA_TYPE*) array_data(array); + $2 = (DIM_TYPE) array_size(array,0); + $3 = (DIM_TYPE) array_size(array,1); +} + +/* Typemap suite for (DIM_TYPE DIM1, DIM_TYPE DIM2, DATA_TYPE* INPLACE_FARRAY2) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DIM_TYPE DIM1, DIM_TYPE DIM2, DATA_TYPE* INPLACE_FARRAY2) +{ + $1 = is_array($input) && PyArray_EquivTypenums(array_type($input), + DATA_TYPECODE); +} +%typemap(in, + fragment="NumPy_Fragments") + (DIM_TYPE DIM1, DIM_TYPE DIM2, DATA_TYPE* INPLACE_FARRAY2) + (PyArrayObject* array=NULL) +{ + array = obj_to_array_no_conversion($input, DATA_TYPECODE); + if (!array || !require_dimensions(array,2) || !require_contiguous(array) || + !require_native(array) || !require_fortran(array)) SWIG_fail; + $1 = (DIM_TYPE) array_size(array,0); + $2 = (DIM_TYPE) array_size(array,1); + $3 = (DATA_TYPE*) array_data(array); +} + +/* Typemap suite for (DATA_TYPE INPLACE_ARRAY3[ANY][ANY][ANY]) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DATA_TYPE INPLACE_ARRAY3[ANY][ANY][ANY]) +{ + $1 = is_array($input) && PyArray_EquivTypenums(array_type($input), + DATA_TYPECODE); +} +%typemap(in, + fragment="NumPy_Fragments") + (DATA_TYPE INPLACE_ARRAY3[ANY][ANY][ANY]) + (PyArrayObject* array=NULL) +{ + npy_intp size[3] = { $1_dim0, $1_dim1, $1_dim2 }; + array = obj_to_array_no_conversion($input, DATA_TYPECODE); + if (!array || !require_dimensions(array,3) || !require_size(array, size, 3) || + !require_contiguous(array) || !require_native(array)) SWIG_fail; + $1 = ($1_ltype) array_data(array); +} + +/* Typemap suite for (DATA_TYPE* INPLACE_ARRAY3, DIM_TYPE DIM1, DIM_TYPE DIM2, + * DIM_TYPE DIM3) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DATA_TYPE* INPLACE_ARRAY3, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3) +{ + $1 = is_array($input) && PyArray_EquivTypenums(array_type($input), + DATA_TYPECODE); +} +%typemap(in, + fragment="NumPy_Fragments") + (DATA_TYPE* INPLACE_ARRAY3, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3) + (PyArrayObject* array=NULL) +{ + array = obj_to_array_no_conversion($input, DATA_TYPECODE); + if (!array || !require_dimensions(array,3) || !require_contiguous(array) || + !require_native(array)) SWIG_fail; + $1 = (DATA_TYPE*) array_data(array); + $2 = (DIM_TYPE) array_size(array,0); + $3 = (DIM_TYPE) array_size(array,1); + $4 = (DIM_TYPE) array_size(array,2); +} + +/* Typemap suite for (DATA_TYPE** INPLACE_ARRAY3, DIM_TYPE DIM1, DIM_TYPE DIM2, + * DIM_TYPE DIM3) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DATA_TYPE** INPLACE_ARRAY3, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3) +{ + $1 = PySequence_Check($input); +} +%typemap(in, + fragment="NumPy_Fragments") + (DATA_TYPE** INPLACE_ARRAY3, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3) + (DATA_TYPE** array=NULL, PyArrayObject** object_array=NULL) +{ + npy_intp size[2] = { -1, -1 }; + PyArrayObject* temp_array; + Py_ssize_t i; + + /* length of the list */ + $2 = PyList_Size($input); + + /* the arrays */ + array = (DATA_TYPE **)malloc($2*sizeof(DATA_TYPE *)); + object_array = (PyArrayObject **)calloc($2,sizeof(PyArrayObject *)); + + if (array == NULL || object_array == NULL) + { + SWIG_fail; + } + + for (i=0; i<$2; i++) + { + temp_array = obj_to_array_no_conversion(PySequence_GetItem($input,i), DATA_TYPECODE); + + /* the new array must be stored so that it can be destroyed in freearg */ + object_array[i] = temp_array; + + if ( !temp_array || !require_dimensions(temp_array, 2) || + !require_contiguous(temp_array) || + !require_native(temp_array) || + !PyArray_EquivTypenums(array_type(temp_array), DATA_TYPECODE) + ) SWIG_fail; + + /* store the size of the first array in the list, then use that for comparison. */ + if (i == 0) + { + size[0] = array_size(temp_array,0); + size[1] = array_size(temp_array,1); + } + + if (!require_size(temp_array, size, 2)) SWIG_fail; + + array[i] = (DATA_TYPE*) array_data(temp_array); + } + + $1 = (DATA_TYPE**) array; + $3 = (DIM_TYPE) size[0]; + $4 = (DIM_TYPE) size[1]; +} +%typemap(freearg) + (DATA_TYPE** INPLACE_ARRAY3, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3) +{ + if (array$argnum!=NULL) free(array$argnum); + if (object_array$argnum!=NULL) free(object_array$argnum); +} + +/* Typemap suite for (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, + * DATA_TYPE* INPLACE_ARRAY3) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DATA_TYPE* INPLACE_ARRAY3) +{ + $1 = is_array($input) && PyArray_EquivTypenums(array_type($input), + DATA_TYPECODE); +} +%typemap(in, + fragment="NumPy_Fragments") + (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DATA_TYPE* INPLACE_ARRAY3) + (PyArrayObject* array=NULL) +{ + array = obj_to_array_no_conversion($input, DATA_TYPECODE); + if (!array || !require_dimensions(array,3) || !require_contiguous(array) + || !require_native(array)) SWIG_fail; + $1 = (DIM_TYPE) array_size(array,0); + $2 = (DIM_TYPE) array_size(array,1); + $3 = (DIM_TYPE) array_size(array,2); + $4 = (DATA_TYPE*) array_data(array); +} + +/* Typemap suite for (DATA_TYPE* INPLACE_FARRAY3, DIM_TYPE DIM1, DIM_TYPE DIM2, + * DIM_TYPE DIM3) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DATA_TYPE* INPLACE_FARRAY3, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3) +{ + $1 = is_array($input) && PyArray_EquivTypenums(array_type($input), + DATA_TYPECODE); +} +%typemap(in, + fragment="NumPy_Fragments") + (DATA_TYPE* INPLACE_FARRAY3, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3) + (PyArrayObject* array=NULL) +{ + array = obj_to_array_no_conversion($input, DATA_TYPECODE); + if (!array || !require_dimensions(array,3) || !require_contiguous(array) || + !require_native(array) || !require_fortran(array)) SWIG_fail; + $1 = (DATA_TYPE*) array_data(array); + $2 = (DIM_TYPE) array_size(array,0); + $3 = (DIM_TYPE) array_size(array,1); + $4 = (DIM_TYPE) array_size(array,2); +} + +/* Typemap suite for (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, + * DATA_TYPE* INPLACE_FARRAY3) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DATA_TYPE* INPLACE_FARRAY3) +{ + $1 = is_array($input) && PyArray_EquivTypenums(array_type($input), + DATA_TYPECODE); +} +%typemap(in, + fragment="NumPy_Fragments") + (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DATA_TYPE* INPLACE_FARRAY3) + (PyArrayObject* array=NULL) +{ + array = obj_to_array_no_conversion($input, DATA_TYPECODE); + if (!array || !require_dimensions(array,3) || !require_contiguous(array) + || !require_native(array) || !require_fortran(array)) SWIG_fail; + $1 = (DIM_TYPE) array_size(array,0); + $2 = (DIM_TYPE) array_size(array,1); + $3 = (DIM_TYPE) array_size(array,2); + $4 = (DATA_TYPE*) array_data(array); +} + +/* Typemap suite for (DATA_TYPE INPLACE_ARRAY4[ANY][ANY][ANY][ANY]) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DATA_TYPE INPLACE_ARRAY4[ANY][ANY][ANY][ANY]) +{ + $1 = is_array($input) && PyArray_EquivTypenums(array_type($input), + DATA_TYPECODE); +} +%typemap(in, + fragment="NumPy_Fragments") + (DATA_TYPE INPLACE_ARRAY4[ANY][ANY][ANY][ANY]) + (PyArrayObject* array=NULL) +{ + npy_intp size[4] = { $1_dim0, $1_dim1, $1_dim2 , $1_dim3 }; + array = obj_to_array_no_conversion($input, DATA_TYPECODE); + if (!array || !require_dimensions(array,4) || !require_size(array, size, 4) || + !require_contiguous(array) || !require_native(array)) SWIG_fail; + $1 = ($1_ltype) array_data(array); +} + +/* Typemap suite for (DATA_TYPE* INPLACE_ARRAY4, DIM_TYPE DIM1, DIM_TYPE DIM2, + * DIM_TYPE DIM3, DIM_TYPE DIM4) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DATA_TYPE* INPLACE_ARRAY4, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4) +{ + $1 = is_array($input) && PyArray_EquivTypenums(array_type($input), + DATA_TYPECODE); +} +%typemap(in, + fragment="NumPy_Fragments") + (DATA_TYPE* INPLACE_ARRAY4, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4) + (PyArrayObject* array=NULL) +{ + array = obj_to_array_no_conversion($input, DATA_TYPECODE); + if (!array || !require_dimensions(array,4) || !require_contiguous(array) || + !require_native(array)) SWIG_fail; + $1 = (DATA_TYPE*) array_data(array); + $2 = (DIM_TYPE) array_size(array,0); + $3 = (DIM_TYPE) array_size(array,1); + $4 = (DIM_TYPE) array_size(array,2); + $5 = (DIM_TYPE) array_size(array,3); +} + +/* Typemap suite for (DATA_TYPE** INPLACE_ARRAY4, DIM_TYPE DIM1, DIM_TYPE DIM2, + * DIM_TYPE DIM3, DIM_TYPE DIM4) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DATA_TYPE** INPLACE_ARRAY4, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4) +{ + $1 = PySequence_Check($input); +} +%typemap(in, + fragment="NumPy_Fragments") + (DATA_TYPE** INPLACE_ARRAY4, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4) + (DATA_TYPE** array=NULL, PyArrayObject** object_array=NULL) +{ + npy_intp size[3] = { -1, -1, -1 }; + PyArrayObject* temp_array; + Py_ssize_t i; + + /* length of the list */ + $2 = PyList_Size($input); + + /* the arrays */ + array = (DATA_TYPE **)malloc($2*sizeof(DATA_TYPE *)); + object_array = (PyArrayObject **)calloc($2,sizeof(PyArrayObject *)); + + if (array == NULL || object_array == NULL) + { + SWIG_fail; + } + + for (i=0; i<$2; i++) + { + temp_array = obj_to_array_no_conversion(PySequence_GetItem($input,i), DATA_TYPECODE); + + /* the new array must be stored so that it can be destroyed in freearg */ + object_array[i] = temp_array; + + if ( !temp_array || !require_dimensions(temp_array, 3) || + !require_contiguous(temp_array) || + !require_native(temp_array) || + !PyArray_EquivTypenums(array_type(temp_array), DATA_TYPECODE) + ) SWIG_fail; + + /* store the size of the first array in the list, then use that for comparison. */ + if (i == 0) + { + size[0] = array_size(temp_array,0); + size[1] = array_size(temp_array,1); + size[2] = array_size(temp_array,2); + } + + if (!require_size(temp_array, size, 3)) SWIG_fail; + + array[i] = (DATA_TYPE*) array_data(temp_array); + } + + $1 = (DATA_TYPE**) array; + $3 = (DIM_TYPE) size[0]; + $4 = (DIM_TYPE) size[1]; + $5 = (DIM_TYPE) size[2]; +} +%typemap(freearg) + (DATA_TYPE** INPLACE_ARRAY4, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4) +{ + if (array$argnum!=NULL) free(array$argnum); + if (object_array$argnum!=NULL) free(object_array$argnum); +} + +/* Typemap suite for (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4, + * DATA_TYPE* INPLACE_ARRAY4) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4, DATA_TYPE* INPLACE_ARRAY4) +{ + $1 = is_array($input) && PyArray_EquivTypenums(array_type($input), + DATA_TYPECODE); +} +%typemap(in, + fragment="NumPy_Fragments") + (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4, DATA_TYPE* INPLACE_ARRAY4) + (PyArrayObject* array=NULL) +{ + array = obj_to_array_no_conversion($input, DATA_TYPECODE); + if (!array || !require_dimensions(array,4) || !require_contiguous(array) + || !require_native(array)) SWIG_fail; + $1 = (DIM_TYPE) array_size(array,0); + $2 = (DIM_TYPE) array_size(array,1); + $3 = (DIM_TYPE) array_size(array,2); + $4 = (DIM_TYPE) array_size(array,3); + $5 = (DATA_TYPE*) array_data(array); +} + +/* Typemap suite for (DATA_TYPE* INPLACE_FARRAY4, DIM_TYPE DIM1, DIM_TYPE DIM2, + * DIM_TYPE DIM3, DIM_TYPE DIM4) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DATA_TYPE* INPLACE_FARRAY4, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4) +{ + $1 = is_array($input) && PyArray_EquivTypenums(array_type($input), + DATA_TYPECODE); +} +%typemap(in, + fragment="NumPy_Fragments") + (DATA_TYPE* INPLACE_FARRAY4, DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4) + (PyArrayObject* array=NULL) +{ + array = obj_to_array_no_conversion($input, DATA_TYPECODE); + if (!array || !require_dimensions(array,4) || !require_contiguous(array) || + !require_native(array) || !require_fortran(array)) SWIG_fail; + $1 = (DATA_TYPE*) array_data(array); + $2 = (DIM_TYPE) array_size(array,0); + $3 = (DIM_TYPE) array_size(array,1); + $4 = (DIM_TYPE) array_size(array,2); + $5 = (DIM_TYPE) array_size(array,3); +} + +/* Typemap suite for (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, + * DATA_TYPE* INPLACE_FARRAY4) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4, DATA_TYPE* INPLACE_FARRAY4) +{ + $1 = is_array($input) && PyArray_EquivTypenums(array_type($input), + DATA_TYPECODE); +} +%typemap(in, + fragment="NumPy_Fragments") + (DIM_TYPE DIM1, DIM_TYPE DIM2, DIM_TYPE DIM3, DIM_TYPE DIM4, DATA_TYPE* INPLACE_FARRAY4) + (PyArrayObject* array=NULL) +{ + array = obj_to_array_no_conversion($input, DATA_TYPECODE); + if (!array || !require_dimensions(array,4) || !require_contiguous(array) + || !require_native(array) || !require_fortran(array)) SWIG_fail; + $1 = (DIM_TYPE) array_size(array,0); + $2 = (DIM_TYPE) array_size(array,1); + $3 = (DIM_TYPE) array_size(array,2); + $4 = (DIM_TYPE) array_size(array,3); + $5 = (DATA_TYPE*) array_data(array); +} + +/*************************/ +/* Argout Array Typemaps */ +/*************************/ + +/* Typemap suite for (DATA_TYPE ARGOUT_ARRAY1[ANY]) + */ +%typemap(in,numinputs=0, + fragment="NumPy_Backward_Compatibility,NumPy_Macros") + (DATA_TYPE ARGOUT_ARRAY1[ANY]) + (PyObject* array = NULL) +{ + npy_intp dims[1] = { $1_dim0 }; + array = PyArray_SimpleNew(1, dims, DATA_TYPECODE); + if (!array) SWIG_fail; + $1 = ($1_ltype) array_data(array); +} +%typemap(argout) + (DATA_TYPE ARGOUT_ARRAY1[ANY]) +{ + $result = SWIG_Python_AppendOutput($result,(PyObject*)array$argnum); +} + +/* Typemap suite for (DATA_TYPE* ARGOUT_ARRAY1, DIM_TYPE DIM1) + */ +%typemap(in,numinputs=1, + fragment="NumPy_Fragments") + (DATA_TYPE* ARGOUT_ARRAY1, DIM_TYPE DIM1) + (PyObject* array = NULL) +{ + npy_intp dims[1]; + if (!PyInt_Check($input)) + { + const char* typestring = pytype_string($input); + PyErr_Format(PyExc_TypeError, + "Int dimension expected. '%s' given.", + typestring); + SWIG_fail; + } + $2 = (DIM_TYPE) PyInt_AsLong($input); + dims[0] = (npy_intp) $2; + array = PyArray_SimpleNew(1, dims, DATA_TYPECODE); + if (!array) SWIG_fail; + $1 = (DATA_TYPE*) array_data(array); +} +%typemap(argout) + (DATA_TYPE* ARGOUT_ARRAY1, DIM_TYPE DIM1) +{ + $result = SWIG_Python_AppendOutput($result,(PyObject*)array$argnum); +} + +/* Typemap suite for (DIM_TYPE DIM1, DATA_TYPE* ARGOUT_ARRAY1) + */ +%typemap(in,numinputs=1, + fragment="NumPy_Fragments") + (DIM_TYPE DIM1, DATA_TYPE* ARGOUT_ARRAY1) + (PyObject* array = NULL) +{ + npy_intp dims[1]; + if (!PyInt_Check($input)) + { + const char* typestring = pytype_string($input); + PyErr_Format(PyExc_TypeError, + "Int dimension expected. '%s' given.", + typestring); + SWIG_fail; + } + $1 = (DIM_TYPE) PyInt_AsLong($input); + dims[0] = (npy_intp) $1; + array = PyArray_SimpleNew(1, dims, DATA_TYPECODE); + if (!array) SWIG_fail; + $2 = (DATA_TYPE*) array_data(array); +} +%typemap(argout) + (DIM_TYPE DIM1, DATA_TYPE* ARGOUT_ARRAY1) +{ + $result = SWIG_Python_AppendOutput($result,(PyObject*)array$argnum); +} + +/* Typemap suite for (DATA_TYPE ARGOUT_ARRAY2[ANY][ANY]) + */ +%typemap(in,numinputs=0, + fragment="NumPy_Backward_Compatibility,NumPy_Macros") + (DATA_TYPE ARGOUT_ARRAY2[ANY][ANY]) + (PyObject* array = NULL) +{ + npy_intp dims[2] = { $1_dim0, $1_dim1 }; + array = PyArray_SimpleNew(2, dims, DATA_TYPECODE); + if (!array) SWIG_fail; + $1 = ($1_ltype) array_data(array); +} +%typemap(argout) + (DATA_TYPE ARGOUT_ARRAY2[ANY][ANY]) +{ + $result = SWIG_Python_AppendOutput($result,(PyObject*)array$argnum); +} + +/* Typemap suite for (DATA_TYPE ARGOUT_ARRAY3[ANY][ANY][ANY]) + */ +%typemap(in,numinputs=0, + fragment="NumPy_Backward_Compatibility,NumPy_Macros") + (DATA_TYPE ARGOUT_ARRAY3[ANY][ANY][ANY]) + (PyObject* array = NULL) +{ + npy_intp dims[3] = { $1_dim0, $1_dim1, $1_dim2 }; + array = PyArray_SimpleNew(3, dims, DATA_TYPECODE); + if (!array) SWIG_fail; + $1 = ($1_ltype) array_data(array); +} +%typemap(argout) + (DATA_TYPE ARGOUT_ARRAY3[ANY][ANY][ANY]) +{ + $result = SWIG_Python_AppendOutput($result,(PyObject*)array$argnum); +} + +/* Typemap suite for (DATA_TYPE ARGOUT_ARRAY4[ANY][ANY][ANY][ANY]) + */ +%typemap(in,numinputs=0, + fragment="NumPy_Backward_Compatibility,NumPy_Macros") + (DATA_TYPE ARGOUT_ARRAY4[ANY][ANY][ANY][ANY]) + (PyObject* array = NULL) +{ + npy_intp dims[4] = { $1_dim0, $1_dim1, $1_dim2, $1_dim3 }; + array = PyArray_SimpleNew(4, dims, DATA_TYPECODE); + if (!array) SWIG_fail; + $1 = ($1_ltype) array_data(array); +} +%typemap(argout) + (DATA_TYPE ARGOUT_ARRAY4[ANY][ANY][ANY][ANY]) +{ + $result = SWIG_Python_AppendOutput($result,(PyObject*)array$argnum); +} + +/*****************************/ +/* Argoutview Array Typemaps */ +/*****************************/ + +/* Typemap suite for (DATA_TYPE** ARGOUTVIEW_ARRAY1, DIM_TYPE* DIM1) + */ +%typemap(in,numinputs=0) + (DATA_TYPE** ARGOUTVIEW_ARRAY1, DIM_TYPE* DIM1 ) + (DATA_TYPE* data_temp = NULL , DIM_TYPE dim_temp) +{ + $1 = &data_temp; + $2 = &dim_temp; +} +%typemap(argout, + fragment="NumPy_Backward_Compatibility") + (DATA_TYPE** ARGOUTVIEW_ARRAY1, DIM_TYPE* DIM1) +{ + npy_intp dims[1] = { *$2 }; + PyObject* obj = PyArray_SimpleNewFromData(1, dims, DATA_TYPECODE, (void*)(*$1)); + PyArrayObject* array = (PyArrayObject*) obj; + + if (!array) SWIG_fail; + $result = SWIG_Python_AppendOutput($result,obj); +} + +/* Typemap suite for (DIM_TYPE* DIM1, DATA_TYPE** ARGOUTVIEW_ARRAY1) + */ +%typemap(in,numinputs=0) + (DIM_TYPE* DIM1 , DATA_TYPE** ARGOUTVIEW_ARRAY1) + (DIM_TYPE dim_temp, DATA_TYPE* data_temp = NULL ) +{ + $1 = &dim_temp; + $2 = &data_temp; +} +%typemap(argout, + fragment="NumPy_Backward_Compatibility") + (DIM_TYPE* DIM1, DATA_TYPE** ARGOUTVIEW_ARRAY1) +{ + npy_intp dims[1] = { *$1 }; + PyObject* obj = PyArray_SimpleNewFromData(1, dims, DATA_TYPECODE, (void*)(*$2)); + PyArrayObject* array = (PyArrayObject*) obj; + + if (!array) SWIG_fail; + $result = SWIG_Python_AppendOutput($result,obj); +} + +/* Typemap suite for (DATA_TYPE** ARGOUTVIEW_ARRAY2, DIM_TYPE* DIM1, DIM_TYPE* DIM2) + */ +%typemap(in,numinputs=0) + (DATA_TYPE** ARGOUTVIEW_ARRAY2, DIM_TYPE* DIM1 , DIM_TYPE* DIM2 ) + (DATA_TYPE* data_temp = NULL , DIM_TYPE dim1_temp, DIM_TYPE dim2_temp) +{ + $1 = &data_temp; + $2 = &dim1_temp; + $3 = &dim2_temp; +} +%typemap(argout, + fragment="NumPy_Backward_Compatibility") + (DATA_TYPE** ARGOUTVIEW_ARRAY2, DIM_TYPE* DIM1, DIM_TYPE* DIM2) +{ + npy_intp dims[2] = { *$2, *$3 }; + PyObject* obj = PyArray_SimpleNewFromData(2, dims, DATA_TYPECODE, (void*)(*$1)); + PyArrayObject* array = (PyArrayObject*) obj; + + if (!array) SWIG_fail; + $result = SWIG_Python_AppendOutput($result,obj); +} + +/* Typemap suite for (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DATA_TYPE** ARGOUTVIEW_ARRAY2) + */ +%typemap(in,numinputs=0) + (DIM_TYPE* DIM1 , DIM_TYPE* DIM2 , DATA_TYPE** ARGOUTVIEW_ARRAY2) + (DIM_TYPE dim1_temp, DIM_TYPE dim2_temp, DATA_TYPE* data_temp = NULL ) +{ + $1 = &dim1_temp; + $2 = &dim2_temp; + $3 = &data_temp; +} +%typemap(argout, + fragment="NumPy_Backward_Compatibility") + (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DATA_TYPE** ARGOUTVIEW_ARRAY2) +{ + npy_intp dims[2] = { *$1, *$2 }; + PyObject* obj = PyArray_SimpleNewFromData(2, dims, DATA_TYPECODE, (void*)(*$3)); + PyArrayObject* array = (PyArrayObject*) obj; + + if (!array) SWIG_fail; + $result = SWIG_Python_AppendOutput($result,obj); +} + +/* Typemap suite for (DATA_TYPE** ARGOUTVIEW_FARRAY2, DIM_TYPE* DIM1, DIM_TYPE* DIM2) + */ +%typemap(in,numinputs=0) + (DATA_TYPE** ARGOUTVIEW_FARRAY2, DIM_TYPE* DIM1 , DIM_TYPE* DIM2 ) + (DATA_TYPE* data_temp = NULL , DIM_TYPE dim1_temp, DIM_TYPE dim2_temp) +{ + $1 = &data_temp; + $2 = &dim1_temp; + $3 = &dim2_temp; +} +%typemap(argout, + fragment="NumPy_Backward_Compatibility,NumPy_Array_Requirements") + (DATA_TYPE** ARGOUTVIEW_FARRAY2, DIM_TYPE* DIM1, DIM_TYPE* DIM2) +{ + npy_intp dims[2] = { *$2, *$3 }; + PyObject* obj = PyArray_SimpleNewFromData(2, dims, DATA_TYPECODE, (void*)(*$1)); + PyArrayObject* array = (PyArrayObject*) obj; + + if (!array || !require_fortran(array)) SWIG_fail; + $result = SWIG_Python_AppendOutput($result,obj); +} + +/* Typemap suite for (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DATA_TYPE** ARGOUTVIEW_FARRAY2) + */ +%typemap(in,numinputs=0) + (DIM_TYPE* DIM1 , DIM_TYPE* DIM2 , DATA_TYPE** ARGOUTVIEW_FARRAY2) + (DIM_TYPE dim1_temp, DIM_TYPE dim2_temp, DATA_TYPE* data_temp = NULL ) +{ + $1 = &dim1_temp; + $2 = &dim2_temp; + $3 = &data_temp; +} +%typemap(argout, + fragment="NumPy_Backward_Compatibility,NumPy_Array_Requirements") + (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DATA_TYPE** ARGOUTVIEW_FARRAY2) +{ + npy_intp dims[2] = { *$1, *$2 }; + PyObject* obj = PyArray_SimpleNewFromData(2, dims, DATA_TYPECODE, (void*)(*$3)); + PyArrayObject* array = (PyArrayObject*) obj; + + if (!array || !require_fortran(array)) SWIG_fail; + $result = SWIG_Python_AppendOutput($result,obj); +} + +/* Typemap suite for (DATA_TYPE** ARGOUTVIEW_ARRAY3, DIM_TYPE* DIM1, DIM_TYPE* DIM2, + DIM_TYPE* DIM3) + */ +%typemap(in,numinputs=0) + (DATA_TYPE** ARGOUTVIEW_ARRAY3, DIM_TYPE* DIM1 , DIM_TYPE* DIM2 , DIM_TYPE* DIM3 ) + (DATA_TYPE* data_temp = NULL , DIM_TYPE dim1_temp, DIM_TYPE dim2_temp, DIM_TYPE dim3_temp) +{ + $1 = &data_temp; + $2 = &dim1_temp; + $3 = &dim2_temp; + $4 = &dim3_temp; +} +%typemap(argout, + fragment="NumPy_Backward_Compatibility") + (DATA_TYPE** ARGOUTVIEW_ARRAY3, DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3) +{ + npy_intp dims[3] = { *$2, *$3, *$4 }; + PyObject* obj = PyArray_SimpleNewFromData(3, dims, DATA_TYPECODE, (void*)(*$1)); + PyArrayObject* array = (PyArrayObject*) obj; + + if (!array) SWIG_fail; + $result = SWIG_Python_AppendOutput($result,obj); +} + +/* Typemap suite for (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, + DATA_TYPE** ARGOUTVIEW_ARRAY3) + */ +%typemap(in,numinputs=0) + (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DATA_TYPE** ARGOUTVIEW_ARRAY3) + (DIM_TYPE dim1_temp, DIM_TYPE dim2_temp, DIM_TYPE dim3_temp, DATA_TYPE* data_temp = NULL) +{ + $1 = &dim1_temp; + $2 = &dim2_temp; + $3 = &dim3_temp; + $4 = &data_temp; +} +%typemap(argout, + fragment="NumPy_Backward_Compatibility") + (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DATA_TYPE** ARGOUTVIEW_ARRAY3) +{ + npy_intp dims[3] = { *$1, *$2, *$3 }; + PyObject* obj = PyArray_SimpleNewFromData(3, dims, DATA_TYPECODE, (void*)(*$4)); + PyArrayObject* array = (PyArrayObject*) obj; + + if (!array) SWIG_fail; + $result = SWIG_Python_AppendOutput($result,obj); +} + +/* Typemap suite for (DATA_TYPE** ARGOUTVIEW_FARRAY3, DIM_TYPE* DIM1, DIM_TYPE* DIM2, + DIM_TYPE* DIM3) + */ +%typemap(in,numinputs=0) + (DATA_TYPE** ARGOUTVIEW_FARRAY3, DIM_TYPE* DIM1 , DIM_TYPE* DIM2 , DIM_TYPE* DIM3 ) + (DATA_TYPE* data_temp = NULL , DIM_TYPE dim1_temp, DIM_TYPE dim2_temp, DIM_TYPE dim3_temp) +{ + $1 = &data_temp; + $2 = &dim1_temp; + $3 = &dim2_temp; + $4 = &dim3_temp; +} +%typemap(argout, + fragment="NumPy_Backward_Compatibility,NumPy_Array_Requirements") + (DATA_TYPE** ARGOUTVIEW_FARRAY3, DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3) +{ + npy_intp dims[3] = { *$2, *$3, *$4 }; + PyObject* obj = PyArray_SimpleNewFromData(3, dims, DATA_TYPECODE, (void*)(*$1)); + PyArrayObject* array = (PyArrayObject*) obj; + + if (!array || !require_fortran(array)) SWIG_fail; + $result = SWIG_Python_AppendOutput($result,obj); +} + +/* Typemap suite for (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, + DATA_TYPE** ARGOUTVIEW_FARRAY3) + */ +%typemap(in,numinputs=0) + (DIM_TYPE* DIM1 , DIM_TYPE* DIM2 , DIM_TYPE* DIM3 , DATA_TYPE** ARGOUTVIEW_FARRAY3) + (DIM_TYPE dim1_temp, DIM_TYPE dim2_temp, DIM_TYPE dim3_temp, DATA_TYPE* data_temp = NULL ) +{ + $1 = &dim1_temp; + $2 = &dim2_temp; + $3 = &dim3_temp; + $4 = &data_temp; +} +%typemap(argout, + fragment="NumPy_Backward_Compatibility,NumPy_Array_Requirements") + (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DATA_TYPE** ARGOUTVIEW_FARRAY3) +{ + npy_intp dims[3] = { *$1, *$2, *$3 }; + PyObject* obj = PyArray_SimpleNewFromData(3, dims, DATA_TYPECODE, (void*)(*$4)); + PyArrayObject* array = (PyArrayObject*) obj; + + if (!array || !require_fortran(array)) SWIG_fail; + $result = SWIG_Python_AppendOutput($result,obj); +} + +/* Typemap suite for (DATA_TYPE** ARGOUTVIEW_ARRAY4, DIM_TYPE* DIM1, DIM_TYPE* DIM2, + DIM_TYPE* DIM3, DIM_TYPE* DIM4) + */ +%typemap(in,numinputs=0) + (DATA_TYPE** ARGOUTVIEW_ARRAY4, DIM_TYPE* DIM1 , DIM_TYPE* DIM2 , DIM_TYPE* DIM3 , DIM_TYPE* DIM4 ) + (DATA_TYPE* data_temp = NULL , DIM_TYPE dim1_temp, DIM_TYPE dim2_temp, DIM_TYPE dim3_temp, DIM_TYPE dim4_temp) +{ + $1 = &data_temp; + $2 = &dim1_temp; + $3 = &dim2_temp; + $4 = &dim3_temp; + $5 = &dim4_temp; +} +%typemap(argout, + fragment="NumPy_Backward_Compatibility") + (DATA_TYPE** ARGOUTVIEW_ARRAY4, DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DIM_TYPE* DIM4) +{ + npy_intp dims[4] = { *$2, *$3, *$4 , *$5 }; + PyObject* obj = PyArray_SimpleNewFromData(4, dims, DATA_TYPECODE, (void*)(*$1)); + PyArrayObject* array = (PyArrayObject*) obj; + + if (!array) SWIG_fail; + $result = SWIG_Python_AppendOutput($result,obj); +} + +/* Typemap suite for (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DIM_TYPE* DIM4, + DATA_TYPE** ARGOUTVIEW_ARRAY4) + */ +%typemap(in,numinputs=0) + (DIM_TYPE* DIM1 , DIM_TYPE* DIM2 , DIM_TYPE* DIM3 , DIM_TYPE* DIM4 , DATA_TYPE** ARGOUTVIEW_ARRAY4) + (DIM_TYPE dim1_temp, DIM_TYPE dim2_temp, DIM_TYPE dim3_temp, DIM_TYPE dim4_temp, DATA_TYPE* data_temp = NULL ) +{ + $1 = &dim1_temp; + $2 = &dim2_temp; + $3 = &dim3_temp; + $4 = &dim4_temp; + $5 = &data_temp; +} +%typemap(argout, + fragment="NumPy_Backward_Compatibility") + (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DIM_TYPE* DIM4, DATA_TYPE** ARGOUTVIEW_ARRAY4) +{ + npy_intp dims[4] = { *$1, *$2, *$3 , *$4 }; + PyObject* obj = PyArray_SimpleNewFromData(4, dims, DATA_TYPECODE, (void*)(*$5)); + PyArrayObject* array = (PyArrayObject*) obj; + + if (!array) SWIG_fail; + $result = SWIG_Python_AppendOutput($result,obj); +} + +/* Typemap suite for (DATA_TYPE** ARGOUTVIEW_FARRAY4, DIM_TYPE* DIM1, DIM_TYPE* DIM2, + DIM_TYPE* DIM3, DIM_TYPE* DIM4) + */ +%typemap(in,numinputs=0) + (DATA_TYPE** ARGOUTVIEW_FARRAY4, DIM_TYPE* DIM1 , DIM_TYPE* DIM2 , DIM_TYPE* DIM3 , DIM_TYPE* DIM4 ) + (DATA_TYPE* data_temp = NULL , DIM_TYPE dim1_temp, DIM_TYPE dim2_temp, DIM_TYPE dim3_temp, DIM_TYPE dim4_temp) +{ + $1 = &data_temp; + $2 = &dim1_temp; + $3 = &dim2_temp; + $4 = &dim3_temp; + $5 = &dim4_temp; +} +%typemap(argout, + fragment="NumPy_Backward_Compatibility,NumPy_Array_Requirements") + (DATA_TYPE** ARGOUTVIEW_FARRAY4, DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DIM_TYPE* DIM4) +{ + npy_intp dims[4] = { *$2, *$3, *$4 , *$5 }; + PyObject* obj = PyArray_SimpleNewFromData(4, dims, DATA_TYPECODE, (void*)(*$1)); + PyArrayObject* array = (PyArrayObject*) obj; + + if (!array || !require_fortran(array)) SWIG_fail; + $result = SWIG_Python_AppendOutput($result,obj); +} + +/* Typemap suite for (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DIM_TYPE* DIM4, + DATA_TYPE** ARGOUTVIEW_FARRAY4) + */ +%typemap(in,numinputs=0) + (DIM_TYPE* DIM1 , DIM_TYPE* DIM2 , DIM_TYPE* DIM3 , DIM_TYPE* DIM4 , DATA_TYPE** ARGOUTVIEW_FARRAY4) + (DIM_TYPE dim1_temp, DIM_TYPE dim2_temp, DIM_TYPE dim3_temp, DIM_TYPE dim4_temp, DATA_TYPE* data_temp = NULL ) +{ + $1 = &dim1_temp; + $2 = &dim2_temp; + $3 = &dim3_temp; + $4 = &dim4_temp; + $5 = &data_temp; +} +%typemap(argout, + fragment="NumPy_Backward_Compatibility,NumPy_Array_Requirements") + (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DIM_TYPE* DIM4, DATA_TYPE** ARGOUTVIEW_FARRAY4) +{ + npy_intp dims[4] = { *$1, *$2, *$3 , *$4 }; + PyObject* obj = PyArray_SimpleNewFromData(4, dims, DATA_TYPECODE, (void*)(*$5)); + PyArrayObject* array = (PyArrayObject*) obj; + + if (!array || !require_fortran(array)) SWIG_fail; + $result = SWIG_Python_AppendOutput($result,obj); +} + +/*************************************/ +/* Managed Argoutview Array Typemaps */ +/*************************************/ + +/* Typemap suite for (DATA_TYPE** ARGOUTVIEWM_ARRAY1, DIM_TYPE* DIM1) + */ +%typemap(in,numinputs=0) + (DATA_TYPE** ARGOUTVIEWM_ARRAY1, DIM_TYPE* DIM1 ) + (DATA_TYPE* data_temp = NULL , DIM_TYPE dim_temp) +{ + $1 = &data_temp; + $2 = &dim_temp; +} +%typemap(argout, + fragment="NumPy_Backward_Compatibility,NumPy_Utilities") + (DATA_TYPE** ARGOUTVIEWM_ARRAY1, DIM_TYPE* DIM1) +{ + npy_intp dims[1] = { *$2 }; + PyObject* obj = PyArray_SimpleNewFromData(1, dims, DATA_TYPECODE, (void*)(*$1)); + PyArrayObject* array = (PyArrayObject*) obj; + + if (!array) SWIG_fail; + +%#ifdef SWIGPY_USE_CAPSULE + PyObject* cap = PyCapsule_New((void*)(*$1), SWIGPY_CAPSULE_NAME, free_cap); +%#else + PyObject* cap = PyCObject_FromVoidPtr((void*)(*$1), free); +%#endif + +%#if NPY_API_VERSION < 0x00000007 + PyArray_BASE(array) = cap; +%#else + PyArray_SetBaseObject(array,cap); +%#endif + + $result = SWIG_Python_AppendOutput($result,obj); +} + +/* Typemap suite for (DIM_TYPE* DIM1, DATA_TYPE** ARGOUTVIEWM_ARRAY1) + */ +%typemap(in,numinputs=0) + (DIM_TYPE* DIM1 , DATA_TYPE** ARGOUTVIEWM_ARRAY1) + (DIM_TYPE dim_temp, DATA_TYPE* data_temp = NULL ) +{ + $1 = &dim_temp; + $2 = &data_temp; +} +%typemap(argout, + fragment="NumPy_Backward_Compatibility,NumPy_Utilities") + (DIM_TYPE* DIM1, DATA_TYPE** ARGOUTVIEWM_ARRAY1) +{ + npy_intp dims[1] = { *$1 }; + PyObject* obj = PyArray_SimpleNewFromData(1, dims, DATA_TYPECODE, (void*)(*$2)); + PyArrayObject* array = (PyArrayObject*) obj; + + if (!array) SWIG_fail; + +%#ifdef SWIGPY_USE_CAPSULE + PyObject* cap = PyCapsule_New((void*)(*$1), SWIGPY_CAPSULE_NAME, free_cap); +%#else + PyObject* cap = PyCObject_FromVoidPtr((void*)(*$1), free); +%#endif + +%#if NPY_API_VERSION < 0x00000007 + PyArray_BASE(array) = cap; +%#else + PyArray_SetBaseObject(array,cap); +%#endif + + $result = SWIG_Python_AppendOutput($result,obj); +} + +/* Typemap suite for (DATA_TYPE** ARGOUTVIEWM_ARRAY2, DIM_TYPE* DIM1, DIM_TYPE* DIM2) + */ +%typemap(in,numinputs=0) + (DATA_TYPE** ARGOUTVIEWM_ARRAY2, DIM_TYPE* DIM1 , DIM_TYPE* DIM2 ) + (DATA_TYPE* data_temp = NULL , DIM_TYPE dim1_temp, DIM_TYPE dim2_temp) +{ + $1 = &data_temp; + $2 = &dim1_temp; + $3 = &dim2_temp; +} +%typemap(argout, + fragment="NumPy_Backward_Compatibility,NumPy_Utilities") + (DATA_TYPE** ARGOUTVIEWM_ARRAY2, DIM_TYPE* DIM1, DIM_TYPE* DIM2) +{ + npy_intp dims[2] = { *$2, *$3 }; + PyObject* obj = PyArray_SimpleNewFromData(2, dims, DATA_TYPECODE, (void*)(*$1)); + PyArrayObject* array = (PyArrayObject*) obj; + + if (!array) SWIG_fail; + +%#ifdef SWIGPY_USE_CAPSULE + PyObject* cap = PyCapsule_New((void*)(*$1), SWIGPY_CAPSULE_NAME, free_cap); +%#else + PyObject* cap = PyCObject_FromVoidPtr((void*)(*$1), free); +%#endif + +%#if NPY_API_VERSION < 0x00000007 + PyArray_BASE(array) = cap; +%#else + PyArray_SetBaseObject(array,cap); +%#endif + + $result = SWIG_Python_AppendOutput($result,obj); +} + +/* Typemap suite for (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DATA_TYPE** ARGOUTVIEWM_ARRAY2) + */ +%typemap(in,numinputs=0) + (DIM_TYPE* DIM1 , DIM_TYPE* DIM2 , DATA_TYPE** ARGOUTVIEWM_ARRAY2) + (DIM_TYPE dim1_temp, DIM_TYPE dim2_temp, DATA_TYPE* data_temp = NULL ) +{ + $1 = &dim1_temp; + $2 = &dim2_temp; + $3 = &data_temp; +} +%typemap(argout, + fragment="NumPy_Backward_Compatibility,NumPy_Utilities") + (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DATA_TYPE** ARGOUTVIEWM_ARRAY2) +{ + npy_intp dims[2] = { *$1, *$2 }; + PyObject* obj = PyArray_SimpleNewFromData(2, dims, DATA_TYPECODE, (void*)(*$3)); + PyArrayObject* array = (PyArrayObject*) obj; + + if (!array) SWIG_fail; + +%#ifdef SWIGPY_USE_CAPSULE + PyObject* cap = PyCapsule_New((void*)(*$1), SWIGPY_CAPSULE_NAME, free_cap); +%#else + PyObject* cap = PyCObject_FromVoidPtr((void*)(*$1), free); +%#endif + +%#if NPY_API_VERSION < 0x00000007 + PyArray_BASE(array) = cap; +%#else + PyArray_SetBaseObject(array,cap); +%#endif + + $result = SWIG_Python_AppendOutput($result,obj); +} + +/* Typemap suite for (DATA_TYPE** ARGOUTVIEWM_FARRAY2, DIM_TYPE* DIM1, DIM_TYPE* DIM2) + */ +%typemap(in,numinputs=0) + (DATA_TYPE** ARGOUTVIEWM_FARRAY2, DIM_TYPE* DIM1 , DIM_TYPE* DIM2 ) + (DATA_TYPE* data_temp = NULL , DIM_TYPE dim1_temp, DIM_TYPE dim2_temp) +{ + $1 = &data_temp; + $2 = &dim1_temp; + $3 = &dim2_temp; +} +%typemap(argout, + fragment="NumPy_Backward_Compatibility,NumPy_Array_Requirements,NumPy_Utilities") + (DATA_TYPE** ARGOUTVIEWM_FARRAY2, DIM_TYPE* DIM1, DIM_TYPE* DIM2) +{ + npy_intp dims[2] = { *$2, *$3 }; + PyObject* obj = PyArray_SimpleNewFromData(2, dims, DATA_TYPECODE, (void*)(*$1)); + PyArrayObject* array = (PyArrayObject*) obj; + + if (!array || !require_fortran(array)) SWIG_fail; + +%#ifdef SWIGPY_USE_CAPSULE + PyObject* cap = PyCapsule_New((void*)(*$1), SWIGPY_CAPSULE_NAME, free_cap); +%#else + PyObject* cap = PyCObject_FromVoidPtr((void*)(*$1), free); +%#endif + +%#if NPY_API_VERSION < 0x00000007 + PyArray_BASE(array) = cap; +%#else + PyArray_SetBaseObject(array,cap); +%#endif + + $result = SWIG_Python_AppendOutput($result,obj); +} + +/* Typemap suite for (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DATA_TYPE** ARGOUTVIEWM_FARRAY2) + */ +%typemap(in,numinputs=0) + (DIM_TYPE* DIM1 , DIM_TYPE* DIM2 , DATA_TYPE** ARGOUTVIEWM_FARRAY2) + (DIM_TYPE dim1_temp, DIM_TYPE dim2_temp, DATA_TYPE* data_temp = NULL ) +{ + $1 = &dim1_temp; + $2 = &dim2_temp; + $3 = &data_temp; +} +%typemap(argout, + fragment="NumPy_Backward_Compatibility,NumPy_Array_Requirements,NumPy_Utilities") + (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DATA_TYPE** ARGOUTVIEWM_FARRAY2) +{ + npy_intp dims[2] = { *$1, *$2 }; + PyObject* obj = PyArray_SimpleNewFromData(2, dims, DATA_TYPECODE, (void*)(*$3)); + PyArrayObject* array = (PyArrayObject*) obj; + + if (!array || !require_fortran(array)) SWIG_fail; + +%#ifdef SWIGPY_USE_CAPSULE + PyObject* cap = PyCapsule_New((void*)(*$1), SWIGPY_CAPSULE_NAME, free_cap); +%#else + PyObject* cap = PyCObject_FromVoidPtr((void*)(*$1), free); +%#endif + +%#if NPY_API_VERSION < 0x00000007 + PyArray_BASE(array) = cap; +%#else + PyArray_SetBaseObject(array,cap); +%#endif + + $result = SWIG_Python_AppendOutput($result,obj); +} + +/* Typemap suite for (DATA_TYPE** ARGOUTVIEWM_ARRAY3, DIM_TYPE* DIM1, DIM_TYPE* DIM2, + DIM_TYPE* DIM3) + */ +%typemap(in,numinputs=0) + (DATA_TYPE** ARGOUTVIEWM_ARRAY3, DIM_TYPE* DIM1 , DIM_TYPE* DIM2 , DIM_TYPE* DIM3 ) + (DATA_TYPE* data_temp = NULL , DIM_TYPE dim1_temp, DIM_TYPE dim2_temp, DIM_TYPE dim3_temp) +{ + $1 = &data_temp; + $2 = &dim1_temp; + $3 = &dim2_temp; + $4 = &dim3_temp; +} +%typemap(argout, + fragment="NumPy_Backward_Compatibility,NumPy_Utilities") + (DATA_TYPE** ARGOUTVIEWM_ARRAY3, DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3) +{ + npy_intp dims[3] = { *$2, *$3, *$4 }; + PyObject* obj = PyArray_SimpleNewFromData(3, dims, DATA_TYPECODE, (void*)(*$1)); + PyArrayObject* array = (PyArrayObject*) obj; + + if (!array) SWIG_fail; + +%#ifdef SWIGPY_USE_CAPSULE + PyObject* cap = PyCapsule_New((void*)(*$1), SWIGPY_CAPSULE_NAME, free_cap); +%#else + PyObject* cap = PyCObject_FromVoidPtr((void*)(*$1), free); +%#endif + +%#if NPY_API_VERSION < 0x00000007 + PyArray_BASE(array) = cap; +%#else + PyArray_SetBaseObject(array,cap); +%#endif + + $result = SWIG_Python_AppendOutput($result,obj); +} + +/* Typemap suite for (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, + DATA_TYPE** ARGOUTVIEWM_ARRAY3) + */ +%typemap(in,numinputs=0) + (DIM_TYPE* DIM1 , DIM_TYPE* DIM2 , DIM_TYPE* DIM3 , DATA_TYPE** ARGOUTVIEWM_ARRAY3) + (DIM_TYPE dim1_temp, DIM_TYPE dim2_temp, DIM_TYPE dim3_temp, DATA_TYPE* data_temp = NULL ) +{ + $1 = &dim1_temp; + $2 = &dim2_temp; + $3 = &dim3_temp; + $4 = &data_temp; +} +%typemap(argout, + fragment="NumPy_Backward_Compatibility,NumPy_Utilities") + (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DATA_TYPE** ARGOUTVIEWM_ARRAY3) +{ + npy_intp dims[3] = { *$1, *$2, *$3 }; + PyObject* obj= PyArray_SimpleNewFromData(3, dims, DATA_TYPECODE, (void*)(*$4)); + PyArrayObject* array = (PyArrayObject*) obj; + + if (!array) SWIG_fail; + +%#ifdef SWIGPY_USE_CAPSULE + PyObject* cap = PyCapsule_New((void*)(*$1), SWIGPY_CAPSULE_NAME, free_cap); +%#else + PyObject* cap = PyCObject_FromVoidPtr((void*)(*$1), free); +%#endif + +%#if NPY_API_VERSION < 0x00000007 + PyArray_BASE(array) = cap; +%#else + PyArray_SetBaseObject(array,cap); +%#endif + + $result = SWIG_Python_AppendOutput($result,obj); +} + +/* Typemap suite for (DATA_TYPE** ARGOUTVIEWM_FARRAY3, DIM_TYPE* DIM1, DIM_TYPE* DIM2, + DIM_TYPE* DIM3) + */ +%typemap(in,numinputs=0) + (DATA_TYPE** ARGOUTVIEWM_FARRAY3, DIM_TYPE* DIM1 , DIM_TYPE* DIM2 , DIM_TYPE* DIM3 ) + (DATA_TYPE* data_temp = NULL , DIM_TYPE dim1_temp, DIM_TYPE dim2_temp, DIM_TYPE dim3_temp) +{ + $1 = &data_temp; + $2 = &dim1_temp; + $3 = &dim2_temp; + $4 = &dim3_temp; +} +%typemap(argout, + fragment="NumPy_Backward_Compatibility,NumPy_Array_Requirements,NumPy_Utilities") + (DATA_TYPE** ARGOUTVIEWM_FARRAY3, DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3) +{ + npy_intp dims[3] = { *$2, *$3, *$4 }; + PyObject* obj = PyArray_SimpleNewFromData(3, dims, DATA_TYPECODE, (void*)(*$1)); + PyArrayObject* array = (PyArrayObject*) obj; + + if (!array || !require_fortran(array)) SWIG_fail; + +%#ifdef SWIGPY_USE_CAPSULE + PyObject* cap = PyCapsule_New((void*)(*$1), SWIGPY_CAPSULE_NAME, free_cap); +%#else + PyObject* cap = PyCObject_FromVoidPtr((void*)(*$1), free); +%#endif + +%#if NPY_API_VERSION < 0x00000007 + PyArray_BASE(array) = cap; +%#else + PyArray_SetBaseObject(array,cap); +%#endif + + $result = SWIG_Python_AppendOutput($result,obj); +} + +/* Typemap suite for (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, + DATA_TYPE** ARGOUTVIEWM_FARRAY3) + */ +%typemap(in,numinputs=0) + (DIM_TYPE* DIM1 , DIM_TYPE* DIM2 , DIM_TYPE* DIM3 , DATA_TYPE** ARGOUTVIEWM_FARRAY3) + (DIM_TYPE dim1_temp, DIM_TYPE dim2_temp, DIM_TYPE dim3_temp, DATA_TYPE* data_temp = NULL ) +{ + $1 = &dim1_temp; + $2 = &dim2_temp; + $3 = &dim3_temp; + $4 = &data_temp; +} +%typemap(argout, + fragment="NumPy_Backward_Compatibility,NumPy_Array_Requirements,NumPy_Utilities") + (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DATA_TYPE** ARGOUTVIEWM_FARRAY3) +{ + npy_intp dims[3] = { *$1, *$2, *$3 }; + PyObject* obj = PyArray_SimpleNewFromData(3, dims, DATA_TYPECODE, (void*)(*$4)); + PyArrayObject* array = (PyArrayObject*) obj; + + if (!array || !require_fortran(array)) SWIG_fail; + +%#ifdef SWIGPY_USE_CAPSULE + PyObject* cap = PyCapsule_New((void*)(*$1), SWIGPY_CAPSULE_NAME, free_cap); +%#else + PyObject* cap = PyCObject_FromVoidPtr((void*)(*$1), free); +%#endif + +%#if NPY_API_VERSION < 0x00000007 + PyArray_BASE(array) = cap; +%#else + PyArray_SetBaseObject(array,cap); +%#endif + + $result = SWIG_Python_AppendOutput($result,obj); +} + +/* Typemap suite for (DATA_TYPE** ARGOUTVIEWM_ARRAY4, DIM_TYPE* DIM1, DIM_TYPE* DIM2, + DIM_TYPE* DIM3, DIM_TYPE* DIM4) + */ +%typemap(in,numinputs=0) + (DATA_TYPE** ARGOUTVIEWM_ARRAY4, DIM_TYPE* DIM1 , DIM_TYPE* DIM2 , DIM_TYPE* DIM3 , DIM_TYPE* DIM4 ) + (DATA_TYPE* data_temp = NULL , DIM_TYPE dim1_temp, DIM_TYPE dim2_temp, DIM_TYPE dim3_temp, DIM_TYPE dim4_temp) +{ + $1 = &data_temp; + $2 = &dim1_temp; + $3 = &dim2_temp; + $4 = &dim3_temp; + $5 = &dim4_temp; +} +%typemap(argout, + fragment="NumPy_Backward_Compatibility,NumPy_Utilities") + (DATA_TYPE** ARGOUTVIEWM_ARRAY4, DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DIM_TYPE* DIM4) +{ + npy_intp dims[4] = { *$2, *$3, *$4 , *$5 }; + PyObject* obj = PyArray_SimpleNewFromData(4, dims, DATA_TYPECODE, (void*)(*$1)); + PyArrayObject* array = (PyArrayObject*) obj; + + if (!array) SWIG_fail; + +%#ifdef SWIGPY_USE_CAPSULE + PyObject* cap = PyCapsule_New((void*)(*$1), SWIGPY_CAPSULE_NAME, free_cap); +%#else + PyObject* cap = PyCObject_FromVoidPtr((void*)(*$1), free); +%#endif + +%#if NPY_API_VERSION < 0x00000007 + PyArray_BASE(array) = cap; +%#else + PyArray_SetBaseObject(array,cap); +%#endif + + $result = SWIG_Python_AppendOutput($result,obj); +} + +/* Typemap suite for (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DIM_TYPE* DIM4, + DATA_TYPE** ARGOUTVIEWM_ARRAY4) + */ +%typemap(in,numinputs=0) + (DIM_TYPE* DIM1 , DIM_TYPE* DIM2 , DIM_TYPE* DIM3 , DIM_TYPE* DIM4 , DATA_TYPE** ARGOUTVIEWM_ARRAY4) + (DIM_TYPE dim1_temp, DIM_TYPE dim2_temp, DIM_TYPE dim3_temp, DIM_TYPE dim4_temp, DATA_TYPE* data_temp = NULL ) +{ + $1 = &dim1_temp; + $2 = &dim2_temp; + $3 = &dim3_temp; + $4 = &dim4_temp; + $5 = &data_temp; +} +%typemap(argout, + fragment="NumPy_Backward_Compatibility,NumPy_Utilities") + (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DIM_TYPE* DIM4, DATA_TYPE** ARGOUTVIEWM_ARRAY4) +{ + npy_intp dims[4] = { *$1, *$2, *$3 , *$4 }; + PyObject* obj = PyArray_SimpleNewFromData(4, dims, DATA_TYPECODE, (void*)(*$5)); + PyArrayObject* array = (PyArrayObject*) obj; + + if (!array) SWIG_fail; + +%#ifdef SWIGPY_USE_CAPSULE + PyObject* cap = PyCapsule_New((void*)(*$1), SWIGPY_CAPSULE_NAME, free_cap); +%#else + PyObject* cap = PyCObject_FromVoidPtr((void*)(*$1), free); +%#endif + +%#if NPY_API_VERSION < 0x00000007 + PyArray_BASE(array) = cap; +%#else + PyArray_SetBaseObject(array,cap); +%#endif + + $result = SWIG_Python_AppendOutput($result,obj); +} + +/* Typemap suite for (DATA_TYPE** ARGOUTVIEWM_FARRAY4, DIM_TYPE* DIM1, DIM_TYPE* DIM2, + DIM_TYPE* DIM3, DIM_TYPE* DIM4) + */ +%typemap(in,numinputs=0) + (DATA_TYPE** ARGOUTVIEWM_FARRAY4, DIM_TYPE* DIM1 , DIM_TYPE* DIM2 , DIM_TYPE* DIM3 , DIM_TYPE* DIM4 ) + (DATA_TYPE* data_temp = NULL , DIM_TYPE dim1_temp, DIM_TYPE dim2_temp, DIM_TYPE dim3_temp, DIM_TYPE dim4_temp) +{ + $1 = &data_temp; + $2 = &dim1_temp; + $3 = &dim2_temp; + $4 = &dim3_temp; + $5 = &dim4_temp; +} +%typemap(argout, + fragment="NumPy_Backward_Compatibility,NumPy_Array_Requirements,NumPy_Utilities") + (DATA_TYPE** ARGOUTVIEWM_FARRAY4, DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3) +{ + npy_intp dims[4] = { *$2, *$3, *$4 , *$5 }; + PyObject* obj = PyArray_SimpleNewFromData(4, dims, DATA_TYPECODE, (void*)(*$1)); + PyArrayObject* array = (PyArrayObject*) obj; + + if (!array || !require_fortran(array)) SWIG_fail; + +%#ifdef SWIGPY_USE_CAPSULE + PyObject* cap = PyCapsule_New((void*)(*$1), SWIGPY_CAPSULE_NAME, free_cap); +%#else + PyObject* cap = PyCObject_FromVoidPtr((void*)(*$1), free); +%#endif + +%#if NPY_API_VERSION < 0x00000007 + PyArray_BASE(array) = cap; +%#else + PyArray_SetBaseObject(array,cap); +%#endif + + $result = SWIG_Python_AppendOutput($result,obj); +} + +/* Typemap suite for (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DIM_TYPE* DIM4, + DATA_TYPE** ARGOUTVIEWM_FARRAY4) + */ +%typemap(in,numinputs=0) + (DIM_TYPE* DIM1 , DIM_TYPE* DIM2 , DIM_TYPE* DIM3 , DIM_TYPE* DIM4 , DATA_TYPE** ARGOUTVIEWM_FARRAY4) + (DIM_TYPE dim1_temp, DIM_TYPE dim2_temp, DIM_TYPE dim3_temp, DIM_TYPE dim4_temp, DATA_TYPE* data_temp = NULL ) +{ + $1 = &dim1_temp; + $2 = &dim2_temp; + $3 = &dim3_temp; + $4 = &dim4_temp; + $5 = &data_temp; +} +%typemap(argout, + fragment="NumPy_Backward_Compatibility,NumPy_Array_Requirements,NumPy_Utilities") + (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DIM_TYPE* DIM4, DATA_TYPE** ARGOUTVIEWM_FARRAY4) +{ + npy_intp dims[4] = { *$1, *$2, *$3 , *$4 }; + PyObject* obj = PyArray_SimpleNewFromData(4, dims, DATA_TYPECODE, (void*)(*$5)); + PyArrayObject* array = (PyArrayObject*) obj; + + if (!array || !require_fortran(array)) SWIG_fail; + +%#ifdef SWIGPY_USE_CAPSULE + PyObject* cap = PyCapsule_New((void*)(*$1), SWIGPY_CAPSULE_NAME, free_cap); +%#else + PyObject* cap = PyCObject_FromVoidPtr((void*)(*$1), free); +%#endif + +%#if NPY_API_VERSION < 0x00000007 + PyArray_BASE(array) = cap; +%#else + PyArray_SetBaseObject(array,cap); +%#endif + + $result = SWIG_Python_AppendOutput($result,obj); +} + +/* Typemap suite for (DATA_TYPE** ARGOUTVIEWM_ARRAY4, DIM_TYPE* DIM1, DIM_TYPE* DIM2, + DIM_TYPE* DIM3, DIM_TYPE* DIM4) + */ +%typemap(in,numinputs=0) + (DATA_TYPE** ARGOUTVIEWM_ARRAY4, DIM_TYPE* DIM1 , DIM_TYPE* DIM2 , DIM_TYPE* DIM3 , DIM_TYPE* DIM4 ) + (DATA_TYPE* data_temp = NULL , DIM_TYPE dim1_temp, DIM_TYPE dim2_temp, DIM_TYPE dim3_temp, DIM_TYPE dim4_temp) +{ + $1 = &data_temp; + $2 = &dim1_temp; + $3 = &dim2_temp; + $4 = &dim3_temp; + $5 = &dim4_temp; +} +%typemap(argout, + fragment="NumPy_Backward_Compatibility,NumPy_Utilities") + (DATA_TYPE** ARGOUTVIEWM_ARRAY4, DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DIM_TYPE* DIM4) +{ + npy_intp dims[4] = { *$2, *$3, *$4 , *$5 }; + PyObject* obj = PyArray_SimpleNewFromData(4, dims, DATA_TYPECODE, (void*)(*$1)); + PyArrayObject* array = (PyArrayObject*) obj; + + if (!array) SWIG_fail; + +%#ifdef SWIGPY_USE_CAPSULE + PyObject* cap = PyCapsule_New((void*)(*$1), SWIGPY_CAPSULE_NAME, free_cap); +%#else + PyObject* cap = PyCObject_FromVoidPtr((void*)(*$1), free); +%#endif + +%#if NPY_API_VERSION < 0x00000007 + PyArray_BASE(array) = cap; +%#else + PyArray_SetBaseObject(array,cap); +%#endif + + $result = SWIG_Python_AppendOutput($result,obj); +} + +/* Typemap suite for (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DIM_TYPE* DIM4, + DATA_TYPE** ARGOUTVIEWM_ARRAY4) + */ +%typemap(in,numinputs=0) + (DIM_TYPE* DIM1 , DIM_TYPE* DIM2 , DIM_TYPE* DIM3 , DIM_TYPE* DIM4 , DATA_TYPE** ARGOUTVIEWM_ARRAY4) + (DIM_TYPE dim1_temp, DIM_TYPE dim2_temp, DIM_TYPE dim3_temp, DIM_TYPE dim4_temp, DATA_TYPE* data_temp = NULL ) +{ + $1 = &dim1_temp; + $2 = &dim2_temp; + $3 = &dim3_temp; + $4 = &dim4_temp; + $5 = &data_temp; +} +%typemap(argout, + fragment="NumPy_Backward_Compatibility,NumPy_Utilities") + (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DIM_TYPE* DIM4, DATA_TYPE** ARGOUTVIEWM_ARRAY4) +{ + npy_intp dims[4] = { *$1, *$2, *$3 , *$4 }; + PyObject* obj = PyArray_SimpleNewFromData(4, dims, DATA_TYPECODE, (void*)(*$5)); + PyArrayObject* array = (PyArrayObject*) obj; + + if (!array) SWIG_fail; + +%#ifdef SWIGPY_USE_CAPSULE + PyObject* cap = PyCapsule_New((void*)(*$1), SWIGPY_CAPSULE_NAME, free_cap); +%#else + PyObject* cap = PyCObject_FromVoidPtr((void*)(*$1), free); +%#endif + +%#if NPY_API_VERSION < 0x00000007 + PyArray_BASE(array) = cap; +%#else + PyArray_SetBaseObject(array,cap); +%#endif + + $result = SWIG_Python_AppendOutput($result,obj); +} + +/* Typemap suite for (DATA_TYPE** ARGOUTVIEWM_FARRAY4, DIM_TYPE* DIM1, DIM_TYPE* DIM2, + DIM_TYPE* DIM3, DIM_TYPE* DIM4) + */ +%typemap(in,numinputs=0) + (DATA_TYPE** ARGOUTVIEWM_FARRAY4, DIM_TYPE* DIM1 , DIM_TYPE* DIM2 , DIM_TYPE* DIM3 , DIM_TYPE* DIM4 ) + (DATA_TYPE* data_temp = NULL , DIM_TYPE dim1_temp, DIM_TYPE dim2_temp, DIM_TYPE dim3_temp, DIM_TYPE dim4_temp) +{ + $1 = &data_temp; + $2 = &dim1_temp; + $3 = &dim2_temp; + $4 = &dim3_temp; + $5 = &dim4_temp; +} +%typemap(argout, + fragment="NumPy_Backward_Compatibility,NumPy_Array_Requirements,NumPy_Utilities") + (DATA_TYPE** ARGOUTVIEWM_FARRAY4, DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DIM_TYPE* DIM4) +{ + npy_intp dims[4] = { *$2, *$3, *$4 , *$5 }; + PyObject* obj = PyArray_SimpleNewFromData(4, dims, DATA_TYPECODE, (void*)(*$1)); + PyArrayObject* array = (PyArrayObject*) obj; + + if (!array || !require_fortran(array)) SWIG_fail; + +%#ifdef SWIGPY_USE_CAPSULE + PyObject* cap = PyCapsule_New((void*)(*$1), SWIGPY_CAPSULE_NAME, free_cap); +%#else + PyObject* cap = PyCObject_FromVoidPtr((void*)(*$1), free); +%#endif + +%#if NPY_API_VERSION < 0x00000007 + PyArray_BASE(array) = cap; +%#else + PyArray_SetBaseObject(array,cap); +%#endif + + $result = SWIG_Python_AppendOutput($result,obj); +} + +/* Typemap suite for (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DIM_TYPE* DIM4, + DATA_TYPE** ARGOUTVIEWM_FARRAY4) + */ +%typemap(in,numinputs=0) + (DIM_TYPE* DIM1 , DIM_TYPE* DIM2 , DIM_TYPE* DIM3 , DIM_TYPE* DIM4 , DATA_TYPE** ARGOUTVIEWM_FARRAY4) + (DIM_TYPE dim1_temp, DIM_TYPE dim2_temp, DIM_TYPE dim3_temp, DIM_TYPE dim4_temp, DATA_TYPE* data_temp = NULL ) +{ + $1 = &dim1_temp; + $2 = &dim2_temp; + $3 = &dim3_temp; + $4 = &dim4_temp; + $5 = &data_temp; +} +%typemap(argout, + fragment="NumPy_Backward_Compatibility,NumPy_Array_Requirements,NumPy_Utilities") + (DIM_TYPE* DIM1, DIM_TYPE* DIM2, DIM_TYPE* DIM3, DIM_TYPE* DIM4, DATA_TYPE** ARGOUTVIEWM_FARRAY4) +{ + npy_intp dims[4] = { *$1, *$2, *$3 , *$4 }; + PyObject* obj = PyArray_SimpleNewFromData(4, dims, DATA_TYPECODE, (void*)(*$5)); + PyArrayObject* array = (PyArrayObject*) obj; + + if (!array || !require_fortran(array)) SWIG_fail; + +%#ifdef SWIGPY_USE_CAPSULE + PyObject* cap = PyCapsule_New((void*)(*$1), SWIGPY_CAPSULE_NAME, free_cap); +%#else + PyObject* cap = PyCObject_FromVoidPtr((void*)(*$1), free); +%#endif + +%#if NPY_API_VERSION < 0x00000007 + PyArray_BASE(array) = cap; +%#else + PyArray_SetBaseObject(array,cap); +%#endif + + $result = SWIG_Python_AppendOutput($result,obj); +} + +/**************************************/ +/* In-Place Array Typemap - flattened */ +/**************************************/ + +/* Typemap suite for (DATA_TYPE* INPLACE_ARRAY_FLAT, DIM_TYPE DIM_FLAT) + */ +%typecheck(SWIG_TYPECHECK_DOUBLE_ARRAY, + fragment="NumPy_Macros") + (DATA_TYPE* INPLACE_ARRAY_FLAT, DIM_TYPE DIM_FLAT) +{ + $1 = is_array($input) && PyArray_EquivTypenums(array_type($input), + DATA_TYPECODE); +} +%typemap(in, + fragment="NumPy_Fragments") + (DATA_TYPE* INPLACE_ARRAY_FLAT, DIM_TYPE DIM_FLAT) + (PyArrayObject* array=NULL, int i=1) +{ + array = obj_to_array_no_conversion($input, DATA_TYPECODE); + if (!array || !require_c_or_f_contiguous(array) + || !require_native(array)) SWIG_fail; + $1 = (DATA_TYPE*) array_data(array); + $2 = 1; + for (i=0; i < array_numdims(array); ++i) $2 *= array_size(array,i); +} + +%enddef /* %numpy_typemaps() macro */ +/* *************************************************************** */ + +/* Concrete instances of the %numpy_typemaps() macro: Each invocation + * below applies all of the typemaps above to the specified data type. + */ +%numpy_typemaps(signed char , NPY_BYTE , int) +%numpy_typemaps(unsigned char , NPY_UBYTE , int) +%numpy_typemaps(short , NPY_SHORT , int) +%numpy_typemaps(unsigned short , NPY_USHORT , int) +%numpy_typemaps(int , NPY_INT , int) +%numpy_typemaps(unsigned int , NPY_UINT , int) +%numpy_typemaps(long , NPY_LONG , int) +%numpy_typemaps(unsigned long , NPY_ULONG , int) +%numpy_typemaps(long long , NPY_LONGLONG , int) +%numpy_typemaps(unsigned long long, NPY_ULONGLONG, int) +%numpy_typemaps(float , NPY_FLOAT , int) +%numpy_typemaps(double , NPY_DOUBLE , int) +%numpy_typemaps(int8_t , NPY_INT8 , int) +%numpy_typemaps(int16_t , NPY_INT16 , int) +%numpy_typemaps(int32_t , NPY_INT32 , int) +%numpy_typemaps(int64_t , NPY_INT64 , int) +%numpy_typemaps(uint8_t , NPY_UINT8 , int) +%numpy_typemaps(uint16_t , NPY_UINT16 , int) +%numpy_typemaps(uint32_t , NPY_UINT32 , int) +%numpy_typemaps(uint64_t , NPY_UINT64 , int) + + +/* *************************************************************** + * The follow macro expansion does not work, because C++ bool is 4 + * bytes and NPY_BOOL is 1 byte + * + * %numpy_typemaps(bool, NPY_BOOL, int) + */ + +/* *************************************************************** + * On my Mac, I get the following warning for this macro expansion: + * 'swig/python detected a memory leak of type 'long double *', no destructor found.' + * + * %numpy_typemaps(long double, NPY_LONGDOUBLE, int) + */ + +#ifdef __cplusplus + +%include + +%numpy_typemaps(std::complex, NPY_CFLOAT , int) +%numpy_typemaps(std::complex, NPY_CDOUBLE, int) + +#endif + +#endif /* SWIGPYTHON */ diff --git a/python/pyqmckl.i b/python/pyqmckl.i new file mode 100644 index 0000000..3f68b0f --- /dev/null +++ b/python/pyqmckl.i @@ -0,0 +1,52 @@ +%module pyqmckl +/* Define SWIGWORDSIZE in order to properly align long integers on 64-bit system */ +#define SWIGWORDSIZE64 +%{ +#define SWIG_FILE_WITH_INIT +/* Include the headers in the wrapper code */ +#include "qmckl.h" +%} + + +/* Include stdint to recognize types from stdint.h */ +%include + + +/* Include typemaps to play with input/output re-casting + Useful when working with C pointers +*/ +%include typemaps.i + +/* Return TREXIO exit code from trexio_open as part of the output tuple */ +%apply int *OUTPUT { qmckl_exit_code *exit_code}; + +/* This enables access to trexio_[...]_read_dset_str_low set of functions + in order to return one long string with TREXIO_DELIM delimeter as 2-nd argument of output tuple + */ +%include + + +/* This block is needed make SWIG treat (double * dset_out|_in, int64_t dim_out|_in) pattern + as a special case in order to return the NumPy array to Python from C pointer to array + provided by trexio_read_safe_[dset_num] function. + NOTE: numpy.i is currently not part of SWIG but included in the numpy distribution (under numpy/tools/swig/numpy.i) +*/ +%include "numpy.i" + +%init %{ +import_array(); +%} + +/* Typemaps below change the type of numpy array dimensions from int to int64_t */ +%numpy_typemaps(double, NPY_DOUBLE, int64_t) +%numpy_typemaps(float, NPY_FLOAT, int64_t) +%numpy_typemaps(int32_t, NPY_INT32, int64_t) +%numpy_typemaps(int64_t, NPY_INT64, int64_t) + +/* Include typemaps generated by the process.py */ +%include pyqmckl_include.i + + +/* Parse the header files to generate wrappers */ +%include "qmckl.h" + diff --git a/python/pyqmckl_include.i b/python/pyqmckl_include.i new file mode 100644 index 0000000..beafb48 --- /dev/null +++ b/python/pyqmckl_include.i @@ -0,0 +1,96 @@ +%apply int *OUTPUT { int64_t* const num }; +%apply int *OUTPUT { int64_t* const num }; +%apply float *OUTPUT { double* const rescale_factor_kappa }; +%apply float *OUTPUT { double* const energy }; +%apply int *OUTPUT { int64_t* const num }; +%apply int *OUTPUT { int64_t* const up_num }; +%apply int *OUTPUT { int64_t* const down_num }; +%apply int *OUTPUT { int64_t* const walk_num }; +%apply float *OUTPUT { double* const rescale_factor_kappa_ee }; +%apply float *OUTPUT { double* const rescale_factor_kappa_en }; +%apply float *OUTPUT { double* const distance }; +%apply float *OUTPUT { double* const distance_rescaled }; +%apply float *OUTPUT { double* const distance_rescaled_deriv_e }; +%apply float *OUTPUT { double* const ee_pot }; +%apply float *OUTPUT { double* distance }; +%apply float *OUTPUT { double* distance_rescaled }; +%apply float *OUTPUT { double* distance_rescaled_deriv_e }; +%apply float *OUTPUT { double* const en_pot }; +%apply int *OUTPUT { int64_t* const shell_num }; +%apply int *OUTPUT { int64_t* const prim_num }; +%apply int *OUTPUT { int64_t* const ao_num }; +%apply int *OUTPUT { int64_t* mo_num }; +%apply float *OUTPUT { double* const mo_vgl }; +%apply float *OUTPUT { double* const det_vgl_alpha }; +%apply float *OUTPUT { double* const det_vgl_beta }; +%apply float *OUTPUT { double* const det_inv_matrix_alpha }; +%apply float *OUTPUT { double* const det_inv_matrix_beta }; +%apply float *OUTPUT { double* const det_adj_matrix_alpha }; +%apply float *OUTPUT { double* const det_adj_matrix_beta }; +%apply float *OUTPUT { double* const det_adj_matrix_alpha }; +%apply float *OUTPUT { double* const det_adj_matrix_beta }; +%apply int *OUTPUT { int64_t* const aord_num }; +%apply int *OUTPUT { int64_t* const bord_num }; +%apply int *OUTPUT { int64_t* const bord_num }; +%apply int *OUTPUT { int64_t* const type_nucl_num }; +%apply int *OUTPUT { int64_t* const dim_cord_vect }; +%apply float *OUTPUT { double* const cord_vect_full }; +%apply int *OUTPUT { int64_t* const lkpm_combined_index }; +%apply float *OUTPUT { double* const tmp_c }; +%apply float *OUTPUT { double* const dtmp_c }; +%apply float *OUTPUT { double* const kinetic_energy }; +%apply float *OUTPUT { double* const potential_energy }; +%apply float *OUTPUT { double* const local_energy }; +%apply float *OUTPUT { double* const drift_vector }; +%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const coord,const int64_t size_max) }; +%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const charge,const int64_t size_max) }; +%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const coord,const int64_t size_max) }; +%apply ( double* IN_ARRAY1 , int64_t DIM1 ) { (const double* charge,const int64_t size_max) }; +%apply ( double* IN_ARRAY1 , int64_t DIM1 ) { (const double* coord,const int64_t size_max) }; +%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* distance,const int64_t size_max) }; +%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* distance_rescaled,const int64_t size_max) }; +%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const coord,const int64_t size_max) }; +%apply ( double* IN_ARRAY1 , int64_t DIM1 ) { ( const double* coord , const int64_t size_max) }; +%apply ( int64_t* IN_ARRAY1 , int64_t DIM1 ) { (const int64_t* nucleus_index,const int64_t size_max) }; +%apply ( int64_t* IN_ARRAY1 , int64_t DIM1 ) { (const int64_t* nucleus_shell_num,const int64_t size_max) }; +%apply ( int32_t* IN_ARRAY1 , int64_t DIM1 ) { (const int32_t* shell_ang_mom,const int64_t size_max) }; +%apply ( int64_t* IN_ARRAY1 , int64_t DIM1 ) { (const int64_t* shell_prim_num,const int64_t size_max) }; +%apply ( int64_t* IN_ARRAY1 , int64_t DIM1 ) { (const int64_t* shell_prim_index,const int64_t size_max) }; +%apply ( double* IN_ARRAY1 , int64_t DIM1 ) { (const double* shell_factor,const int64_t size_max) }; +%apply ( double* IN_ARRAY1 , int64_t DIM1 ) { (const double* exponent,const int64_t size_max) }; +%apply ( double* IN_ARRAY1 , int64_t DIM1 ) { (const double* coefficient,const int64_t size_max) }; +%apply ( double* IN_ARRAY1 , int64_t DIM1 ) { (const double* prim_factor,const int64_t size_max) }; +%apply ( double* IN_ARRAY1 , int64_t DIM1 ) { (const double* ao_factor,const int64_t size_max) }; +%apply ( int64_t* ARGOUT_ARRAY1 , int64_t DIM1 ) { (int64_t* const nucleus_shell_num,const int64_t size_max) }; +%apply ( int64_t* ARGOUT_ARRAY1 , int64_t DIM1 ) { (int64_t* const nucleus_index,const int64_t size_max) }; +%apply ( int32_t* ARGOUT_ARRAY1 , int64_t DIM1 ) { (int32_t* const shell_ang_mom,const int64_t size_max) }; +%apply ( int64_t* ARGOUT_ARRAY1 , int64_t DIM1 ) { (int64_t* const shell_prim_num,const int64_t size_max) }; +%apply ( int64_t* ARGOUT_ARRAY1 , int64_t DIM1 ) { (int64_t* const shell_prim_index,const int64_t size_max) }; +%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const shell_factor,const int64_t size_max) }; +%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const exponent,const int64_t size_max) }; +%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const coefficient,const int64_t size_max) }; +%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const prim_factor,const int64_t size_max) }; +%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const ao_factor,const int64_t size_max) }; +%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const primitive_vgl,const int64_t size_max) }; +%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const shell_vgl,const int64_t size_max) }; +%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const ao_vgl,const int64_t size_max) }; +%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const ao_vgl,const int64_t size_max) }; +%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const coefficient,const int64_t size_max) }; +%apply ( int64_t* ARGOUT_ARRAY1 , int64_t DIM1 ) { ( int64_t* const type_nucl_num , const int64_t size_max) }; +%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { ( double * const aord_vector , const int64_t size_max) }; +%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { ( double * const bord_vector , const int64_t size_max) }; +%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { ( double * const cord_vector , const int64_t size_max) }; +%apply ( double* IN_ARRAY1 , int64_t DIM1 ) { ( const double * aord_vector , const int64_t size_max) }; +%apply ( double* IN_ARRAY1 , int64_t DIM1 ) { ( const double * bord_vector , const int64_t size_max) }; +%apply ( double* IN_ARRAY1 , int64_t DIM1 ) { ( const double * cord_vector , const int64_t size_max) }; +%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const asymp_jasb,const int64_t size_max) }; +%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const factor_ee,const int64_t size_max) }; +%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const factor_ee_deriv_e,const int64_t size_max) }; +%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const factor_en,const int64_t size_max) }; +%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const factor_en_deriv_e,const int64_t size_max) }; +%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const distance_rescaled,const int64_t size_max) }; +%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const distance_rescaled,const int64_t size_max) }; +%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const distance_rescaled,const int64_t size_max) }; +%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const distance_rescaled,const int64_t size_max) }; +%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const factor_een,const int64_t size_max) }; +%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const factor_een_deriv_e,const int64_t size_max) }; diff --git a/python/pytrexio.i b/python/pytrexio.i new file mode 100644 index 0000000..121d465 --- /dev/null +++ b/python/pytrexio.i @@ -0,0 +1,141 @@ +%module pytrexio +/* Define SWIGWORDSIZE in order to properly align long integers on 64-bit system */ +#define SWIGWORDSIZE64 +%{ +#define SWIG_FILE_WITH_INIT +/* Include the headers in the wrapper code */ +#include "trexio_s.h" +#include "trexio.h" +%} + +/* Include stdint to recognize types from stdint.h */ +%include + +/* NOTE: + carrays was useful before numpy.i was introduced. + For Python interface it's better to use numpy arrays instead of carrays, because the latter are less python-ic. + On the other hand, carrays might be more portable to other target languages. +// Include carrays to work with C pointers to arrays +%include "carrays.i" +// Include classes that correspond to integer and float arrays +%array_class(double, doubleArray); +%array_class(float, floatArray); +%array_class(int32_t, int32Array); +%array_class(int64_t, int64Array); +*/ + +/* Include typemaps to play with input/output re-casting + Useful when working with C pointers +*/ +%include typemaps.i +/* Redefine the [int32_t*, int64_t*, float*, double*] num + pattern to be appended to the output tuple. + Useful for TREXIO read_num functions where the + num variable is modified by address +*/ +/* Return num variables as part of the output tuple */ +%apply int *OUTPUT { int32_t* const num}; +%apply int *OUTPUT { int64_t* const num}; +%apply int *OUTPUT { int32_t* const num_up}; +%apply int *OUTPUT { int32_t* const num_dn}; +%apply int *OUTPUT { int64_t* const num_up}; +%apply int *OUTPUT { int64_t* const num_dn}; +%apply float *OUTPUT { float* const num}; +%apply float *OUTPUT { double* const num}; +/* Return TREXIO exit code from trexio_open as part of the output tuple */ +%apply int *OUTPUT { trexio_exit_code* const rc_open}; +/* Return number of sparse data points stored in the file as part of the output tuple */ +%apply int *OUTPUT { int64_t* const size_max}; +/* Return number of sparse data points read from the file as part of the output tuple */ +%apply int *INOUT { int64_t* const buffer_size_read}; + +/* Does not work for arrays (SIGSEGV) */ + +/* This enables access to trexio_[...]_read_dset_str_low set of functions + in order to return one long string with TREXIO_DELIM delimeter as 2-nd argument of output tuple + */ +%include +/* This enables read of long strings with TREXIO_DELIM delimeters that can be further converted into an array of string */ +%cstring_bounded_output(char* dset_out, 4096); +/* This enables read of single string attributes with pre-defined max_str_len + for Python we pre-define max_str_len = PYTREXIO_MAX_STR_LENGTH everywhere for simplicity +*/ +%cstring_output_maxsize(char* const str_out, const int32_t max_str_len); + + +/* This block is needed make SWIG treat (double * dset_out|_in, int64_t dim_out|_in) pattern + as a special case in order to return the NumPy array to Python from C pointer to array + provided by trexio_read_safe_[dset_num] function. + NOTE: numpy.i is currently not part of SWIG but included in the numpy distribution (under numpy/tools/swig/numpy.i) +*/ +%include "numpy.i" + +%init %{ +import_array(); +%} + +/* Typemaps below change the type of numpy array dimensions from int to int64_t */ +%numpy_typemaps(double, NPY_DOUBLE, int64_t) +%numpy_typemaps(float, NPY_FLOAT, int64_t) +%numpy_typemaps(int32_t, NPY_INT32, int64_t) +%numpy_typemaps(int64_t, NPY_INT64, int64_t) +%numpy_typemaps(bitfield_t, NPY_INT64, int64_t) +/* Enable write|read_safe functions to convert numpy arrays from/to double arrays */ +%apply (double* ARGOUT_ARRAY1, int64_t DIM1) {(double* const dset_out, const int64_t dim_out)}; +%apply (double* IN_ARRAY1, int64_t DIM1) {(const double* dset_in, const int64_t dim_in)}; +/* Enable write|read_safe functions to convert numpy arrays from/to float arrays */ +%apply (float* ARGOUT_ARRAY1, int64_t DIM1) {(float* const dset_out, const int64_t dim_out)}; +%apply (float* IN_ARRAY1, int64_t DIM1) {(const float* dset_in, const int64_t dim_in)}; +/* Enable write|read_safe functions to convert numpy arrays from/to int32 arrays */ +%apply (int32_t* ARGOUT_ARRAY1, int64_t DIM1) {(int32_t* const dset_out, const int64_t dim_out)}; +%apply (int32_t* IN_ARRAY1, int64_t DIM1) {(const int32_t* dset_in, const int64_t dim_in)}; +/* Enable write|read_safe functions to convert numpy arrays from/to int64 arrays */ +%apply (int64_t* ARGOUT_ARRAY1, int64_t DIM1) {(int64_t* const dset_out, const int64_t dim_out)}; +%apply (int64_t* IN_ARRAY1, int64_t DIM1) {(const int64_t* dset_in, const int64_t dim_in)}; +/* Enable write|read_safe functions to convert numpy arrays from/to sparse arrays */ +%apply (double* IN_ARRAY1, int64_t DIM1) {(const double* value_sparse_write, const int64_t size_value_write)}; +%apply (int32_t* IN_ARRAY1, int64_t DIM1) {(const int32_t* index_sparse_write, const int64_t size_index_write)}; + +%apply (double* ARGOUT_ARRAY1, int64_t DIM1) {(double* const value_sparse_read, const int64_t size_value_read)}; +%apply (int32_t* ARGOUT_ARRAY1, int64_t DIM1) {(int32_t* const index_sparse_read, const int64_t size_index_read)}; +/* Enable write|read_safe functions to convert numpy arrays from orbital list arrays */ +%apply (int32_t* ARGOUT_ARRAY1, int64_t DIM1) {(int32_t* const dset_up_out, const int64_t dim_up_out)}; +%apply (int32_t* ARGOUT_ARRAY1, int64_t DIM1) {(int32_t* const dset_dn_out, const int64_t dim_dn_out)}; +%apply (int64_t* ARGOUT_ARRAY1, int64_t DIM1) {(int64_t* const dset_up_out, const int64_t dim_up_out)}; +%apply (int64_t* ARGOUT_ARRAY1, int64_t DIM1) {(int64_t* const dset_dn_out, const int64_t dim_dn_out)}; +%apply (bitfield_t* IN_ARRAY1, int64_t DIM1) {(const bitfield_t* dset_in, const int64_t dim_in)}; + +/* This tells SWIG to treat char ** dset_in pattern as a special case + Enables access to trexio_[...]_write_dset_str set of functions directly, i.e. + by converting input list of strings from Python into char ** of C +*/ +%typemap(in) char** dset_in { + /* Check if is a list */ + if (PyList_Check($input)) { + int size = PyList_Size($input); + Py_ssize_t i = 0; + $1 = (char **) malloc((size+1)*sizeof(char *)); + for (i = 0; i < size; i++) { + PyObject *o = PyList_GetItem($input, i); + if (PyUnicode_Check(o)) { + $1[i] = PyUnicode_AsUTF8(PyList_GetItem($input,i)); + } else { + PyErr_Format(PyExc_TypeError, "list must contain strings. %d/%d element was not string.", i, size); + free($1); + return NULL; + } + } + $1[i] = 0; + } else { + PyErr_SetString(PyExc_TypeError, "not a list"); + return NULL; + } +} +/* This cleans up the char ** array we malloc-ed before */ +%typemap(freearg) char** dset_in { + free((char *) $1); +} + +/* Parse the header files to generate wrappers */ +%include "trexio_s.h" +%include "trexio.h" diff --git a/python/qmckl.h b/python/qmckl.h new file mode 100644 index 0000000..e17c267 --- /dev/null +++ b/python/qmckl.h @@ -0,0 +1,2093 @@ +/* + * ------------------------------------------ + * QMCkl - Quantum Monte Carlo kernel library + * ------------------------------------------ + * + * Documentation : https://trex-coe.github.io/qmckl + * Issues : https://github.com/trex-coe/qmckl/issues + * + * BSD 3-Clause License + * + * Copyright (c) 2020, TREX Center of Excellence + * All rights reserved. + * + * Redistribution and use in source and binary forms, with or without + * modification, are permitted provided that the following conditions are met: + * + * 1. Redistributions of source code must retain the above copyright notice, this + * list of conditions and the following disclaimer. + * + * 2. Redistributions in binary form must reproduce the above copyright notice, + * this list of conditions and the following disclaimer in the documentation + * and/or other materials provided with the distribution. + * + * 3. Neither the name of the copyright holder nor the names of its + * contributors may be used to endorse or promote products derived from + * this software without specific prior written permission. + * + * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" + * AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE + * IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE + * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE + * FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL + * DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR + * SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER + * CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, + * OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE + * OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. + * + * + * + * + */ + +#ifndef __QMCKL_H__ +#define __QMCKL_H__ + +#ifdef __cplusplus +extern "C" { +#endif + +#include +#include +#include +/* /home/evgeny/qmckl/src/qmckl_context_type.h */ +/* Context handling */ + +/* The context variable is a handle for the state of the library, */ +/* and is stored in a data structure which can't be seen outside of */ +/* the library. To simplify compatibility with other languages, the */ +/* pointer to the internal data structure is converted into a 64-bit */ +/* signed integer, defined in the ~qmckl_context~ type. */ +/* A value of ~QMCKL_NULL_CONTEXT~ for the context is equivalent to a */ +/* ~NULL~ pointer. */ + +/* #+NAME: qmckl_context */ + +typedef int64_t qmckl_context ; +#define QMCKL_NULL_CONTEXT (qmckl_context) 0 +/* /home/evgeny/qmckl/src/qmckl_error_type.h */ +/* - */ +/* :PROPERTIES: */ +/* :UNNUMBERED: t */ +/* :END: */ + +/* The library should never make the calling programs abort, nor */ +/* perform any input/output operations. This decision has to be taken */ +/* by the developer of the code calling the library. */ + +/* All the functions return with an exit code, defined as */ +/* #+NAME: type-exit-code */ + +typedef int32_t qmckl_exit_code; + + + +/* #+RESULTS: */ +/* :results: */ + +#define QMCKL_SUCCESS ((qmckl_exit_code) 0) +#define QMCKL_INVALID_ARG_1 ((qmckl_exit_code) 1) +#define QMCKL_INVALID_ARG_2 ((qmckl_exit_code) 2) +#define QMCKL_INVALID_ARG_3 ((qmckl_exit_code) 3) +#define QMCKL_INVALID_ARG_4 ((qmckl_exit_code) 4) +#define QMCKL_INVALID_ARG_5 ((qmckl_exit_code) 5) +#define QMCKL_INVALID_ARG_6 ((qmckl_exit_code) 6) +#define QMCKL_INVALID_ARG_7 ((qmckl_exit_code) 7) +#define QMCKL_INVALID_ARG_8 ((qmckl_exit_code) 8) +#define QMCKL_INVALID_ARG_9 ((qmckl_exit_code) 9) +#define QMCKL_INVALID_ARG_10 ((qmckl_exit_code) 10) +#define QMCKL_INVALID_ARG_11 ((qmckl_exit_code) 11) +#define QMCKL_INVALID_ARG_12 ((qmckl_exit_code) 12) +#define QMCKL_INVALID_ARG_13 ((qmckl_exit_code) 13) +#define QMCKL_INVALID_ARG_14 ((qmckl_exit_code) 14) +#define QMCKL_INVALID_ARG_15 ((qmckl_exit_code) 15) +#define QMCKL_INVALID_ARG_16 ((qmckl_exit_code) 16) +#define QMCKL_INVALID_ARG_17 ((qmckl_exit_code) 17) +#define QMCKL_INVALID_ARG_18 ((qmckl_exit_code) 18) +#define QMCKL_INVALID_ARG_19 ((qmckl_exit_code) 19) +#define QMCKL_INVALID_ARG_20 ((qmckl_exit_code) 20) +#define QMCKL_FAILURE ((qmckl_exit_code) 101) +#define QMCKL_ERRNO ((qmckl_exit_code) 102) +#define QMCKL_INVALID_CONTEXT ((qmckl_exit_code) 103) +#define QMCKL_ALLOCATION_FAILED ((qmckl_exit_code) 104) +#define QMCKL_DEALLOCATION_FAILED ((qmckl_exit_code) 105) +#define QMCKL_NOT_PROVIDED ((qmckl_exit_code) 106) +#define QMCKL_OUT_OF_BOUNDS ((qmckl_exit_code) 107) +#define QMCKL_INVALID_EXIT_CODE ((qmckl_exit_code) 108) +/* /home/evgeny/qmckl/src/qmckl_numprec_type.h */ + + +/* #+RESULTS: */ +/* :results: */ + +#define QMCKL_DEFAULT_PRECISION 53 +#define QMCKL_DEFAULT_RANGE 11 +/* /home/evgeny/qmckl/src/qmckl_context_func.h */ + + +/* The ~qmckl_context_check~ function checks if the domain pointed by */ +/* the pointer is a valid context. It returns the input ~qmckl_context~ */ +/* if the context is valid, ~QMCKL_NULL_CONTEXT~ otherwise. */ + + +qmckl_context +qmckl_context_check (const qmckl_context context) ; + + + +/* The context keeps a /date/ that allows to check which data needs */ +/* to be recomputed. The date is incremented when the context is touched. */ + +/* When a new element is added to the context, the functions */ +/* [[Creation][=qmckl_context_create=]] [[Destroy][=qmckl_context_destroy=]] and [[Copy][=qmckl_context_copy=]] */ +/* should be updated in order to make deep copies. */ + +/* When the electron coordinates have changed, the context is touched */ +/* using the following function. */ + + +qmckl_exit_code +qmckl_context_touch (const qmckl_context context); + +/* Creation */ + +/* To create a new context, ~qmckl_context_create()~ should be used. */ +/* - Upon success, it returns a pointer to a new context with the ~qmckl_context~ type */ +/* - It returns ~QMCKL_NULL_CONTEXT~ upon failure to allocate the internal data structure */ +/* - A new context always has all its members initialized with a NULL value */ + +/* # Header */ + +qmckl_context qmckl_context_create(); + +/* Locking */ + +/* For thread safety, the context may be locked/unlocked. The lock is */ +/* initialized with the ~PTHREAD_MUTEX_RECURSIVE~ attribute, and the */ +/* number of times the thread has locked it is saved in the */ +/* ~lock_count~ attribute. */ + +/* # Header */ + +void qmckl_lock (qmckl_context context); +void qmckl_unlock(qmckl_context context); + +/* TODO Copy */ + +/* ~qmckl_context_copy~ makes a deep copy of a context. It returns */ +/* ~QMCKL_NULL_CONTEXT~ upon failure. */ + +/* # Header */ + +/* +qmckl_context qmckl_context_copy(const qmckl_context context); +*/ + +/* Destroy */ + +/* The context is destroyed with ~qmckl_context_destroy~, leaving the ancestors untouched. */ +/* It frees the context, and returns the previous context. */ + +/* # Header */ + +qmckl_exit_code +qmckl_context_destroy (const qmckl_context context); +/* /home/evgeny/qmckl/src/qmckl_error_func.h */ +/* Decoding errors */ + +/* To decode the error messages, ~qmckl_string_of_error~ converts an */ +/* error code into a string. */ + + +const char* +qmckl_string_of_error (const qmckl_exit_code error); + +/* Updating errors in the context */ + +/* The error is updated in the context using ~qmckl_set_error~. */ +/* When the error is set in the context, it is mandatory to specify */ +/* from which function the error is triggered, and a message */ +/* explaining the error. The exit code can't be ~QMCKL_SUCCESS~. */ + +/* # Header */ + +qmckl_exit_code +qmckl_set_error(qmckl_context context, + const qmckl_exit_code exit_code, + const char* function_name, + const char* message); + +/* Get the error */ + +/* Upon error, the error type and message can be obtained from the */ +/* context using ~qmckl_get_error~. The message and function name */ +/* is returned in the variables provided. Therefore, passing a */ +/* function name and message is mandatory. */ + +/* # Header */ + +qmckl_exit_code +qmckl_get_error(qmckl_context context, + qmckl_exit_code *exit_code, + char* function_name, + char* message); + +/* Failing */ + +/* To make a function fail, the ~qmckl_failwith~ function should be */ +/* called, such that information about the failure is stored in */ +/* the context. The desired exit code is given as an argument, as */ +/* well as the name of the function and an error message. If the */ +/* message is ~NULL~, then the default message obtained by */ +/* ~qmckl_string_of_error~ is used. The return code of the function is */ +/* the desired return code. */ +/* Upon failure, a ~QMCKL_NULL_CONTEXT~ is returned. */ + + +qmckl_exit_code +qmckl_failwith(qmckl_context context, + const qmckl_exit_code exit_code, + const char* function, + const char* message) ; +/* /home/evgeny/qmckl/src/qmckl_blas_func.h */ +/* ~qmckl_dgemm~ */ + +/* Matrix multiplication with a BLAS interface: */ + +/* \[ */ +/* C_{ij} = \beta C_{ij} + \alpha \sum_{k} A_{ik} \cdot B_{kj} */ +/* \] */ + +/* # TODO: Add description about the external library dependence. */ + +/* #+NAME: qmckl_dgemm_args */ +/* | Variable | Type | In/Out | Description | */ +/* |-----------+-----------------+--------+---------------------------------------| */ +/* | ~context~ | ~qmckl_context~ | in | Global state | */ +/* | ~TransA~ | ~char~ | in | 'T' is transposed | */ +/* | ~TransB~ | ~char~ | in | 'T' is transposed | */ +/* | ~m~ | ~int64_t~ | in | Number of rows of the input matrix | */ +/* | ~n~ | ~int64_t~ | in | Number of columns of the input matrix | */ +/* | ~k~ | ~int64_t~ | in | Number of columns of the input matrix | */ +/* | ~alpha~ | ~double~ | in | \alpha | */ +/* | ~A~ | ~double[][lda]~ | in | Array containing the matrix $A$ | */ +/* | ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ | */ +/* | ~B~ | ~double[][ldb]~ | in | Array containing the matrix $B$ | */ +/* | ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ | */ +/* | ~beta~ | ~double~ | in | \beta | */ +/* | ~C~ | ~double[][ldc]~ | out | Array containing the matrix $C$ | */ +/* | ~ldc~ | ~int64_t~ | in | Leading dimension of array ~C~ | */ + +/* Requirements: */ + +/* - ~context~ is not ~QMCKL_NULL_CONTEXT~ */ +/* - ~m > 0~ */ +/* - ~n > 0~ */ +/* - ~k > 0~ */ +/* - ~lda >= m~ */ +/* - ~ldb >= n~ */ +/* - ~ldc >= n~ */ +/* - ~A~ is allocated with at least $m \times k \times 8$ bytes */ +/* - ~B~ is allocated with at least $k \times n \times 8$ bytes */ +/* - ~C~ is allocated with at least $m \times n \times 8$ bytes */ + +/* #+CALL: generate_c_header(table=qmckl_dgemm_args,rettyp="qmckl_exit_code",fname="qmckl_dgemm") */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_dgemm ( + const qmckl_context context, + const char TransA, + const char TransB, + const int64_t m, + const int64_t n, + const int64_t k, + const double alpha, + const double* A, + const int64_t lda, + const double* B, + const int64_t ldb, + const double beta, + double* const C, + const int64_t ldc ); + +/* ~qmckl_adjugate~ */ + +/* Given a matrix $\mathbf{A}$, the adjugate matrix */ +/* $\text{adj}(\mathbf{A})$ is the transpose of the cofactors matrix */ +/* of $\mathbf{A}$. */ + +/* \[ */ +/* \mathbf{B} = \text{adj}(\mathbf{A}) = \text{det}(\mathbf{A}) \, \mathbf{A}^{-1} */ +/* \] */ + +/* See also: https://en.wikipedia.org/wiki/Adjugate_matrix */ + +/* #+NAME: qmckl_adjugate_args */ +/* | Variable | Type | In/Out | Description | */ +/* |-----------+-----------------+--------+------------------------------------------------| */ +/* | ~context~ | ~qmckl_context~ | in | Global state | */ +/* | ~n~ | ~int64_t~ | in | Number of rows and columns of the input matrix | */ +/* | ~A~ | ~double[][lda]~ | in | Array containing the $n \times n$ matrix $A$ | */ +/* | ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ | */ +/* | ~B~ | ~double[][ldb]~ | out | Adjugate of $A$ | */ +/* | ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ | */ +/* | ~det_l~ | ~double~ | inout | determinant of $A$ | */ + +/* Requirements: */ + +/* - ~context~ is not ~QMCKL_NULL_CONTEXT~ */ +/* - ~n > 0~ */ +/* - ~lda >= m~ */ +/* - ~A~ is allocated with at least $m \times m \times 8$ bytes */ +/* - ~ldb >= m~ */ +/* - ~B~ is allocated with at least $m \times m \times 8$ bytes */ + +/* #+CALL: generate_c_header(table=qmckl_adjugate_args,rettyp="qmckl_exit_code",fname="qmckl_adjugate") */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_adjugate ( + const qmckl_context context, + const int64_t n, + const double* A, + const int64_t lda, + double* const B, + const int64_t ldb, + double* det_l ); +/* /home/evgeny/qmckl/src/qmckl_numprec_func.h */ +/* Precision */ +/* ~qmckl_context_set_numprec_precision~ modifies the parameter for the */ +/* numerical precision in the context. */ + +/* # Header */ + +qmckl_exit_code qmckl_set_numprec_precision(const qmckl_context context, const int precision); + + + +/* ~qmckl_get_numprec_precision~ returns the value of the numerical precision in the context. */ + + +int32_t qmckl_get_numprec_precision(const qmckl_context context); + +/* Range */ + +/* ~qmckl_set_numprec_range~ modifies the parameter for the numerical */ +/* range in a given context. */ + +/* # Header */ + +qmckl_exit_code qmckl_set_numprec_range(const qmckl_context context, const int range); + + + +/* ~qmckl_get_numprec_range~ returns the value of the numerical range in the context. */ + + +int32_t qmckl_get_numprec_get_range(const qmckl_context context); + +/* Helper functions */ + +/* ~qmckl_get_numprec_epsilon~ returns $\epsilon = 2^{1-n}$ where ~n~ is the precision. */ +/* We need to remove the sign bit from the precision. */ + + +double qmckl_get_numprec_epsilon(const qmckl_context context); +/* /home/evgeny/qmckl/src/qmckl_point_func.h */ +/* Number of points */ + + +qmckl_exit_code qmckl_get_point_num (const qmckl_context context, int64_t* const num); + +/* Point coordinates */ + + +qmckl_exit_code qmckl_get_point(const qmckl_context context, + const char transp, + double* const coord, + const int64_t size_max); + +/* Initialization functions */ + +/* When the data is set in the context, if the arrays are large */ +/* enough, we overwrite the data contained in them. */ + +/* To set the data relative to the points in the context, one of the */ +/* following functions need to be called. */ + + +qmckl_exit_code qmckl_set_point (qmckl_context context, + const char transp, + const double* coord, + const int64_t num); +/* /home/evgeny/qmckl/src/qmckl_nucleus_func.h */ +qmckl_exit_code +qmckl_get_nucleus_num(const qmckl_context context, + int64_t* const num); + +qmckl_exit_code +qmckl_get_nucleus_charge(const qmckl_context context, + double* const charge, + const int64_t size_max); + +qmckl_exit_code +qmckl_get_nucleus_rescale_factor(const qmckl_context context, + double* const rescale_factor_kappa); + +qmckl_exit_code +qmckl_get_nucleus_coord(const qmckl_context context, + const char transp, + double* const coord, + const int64_t size_max); + + + +/* When all the data relative to nuclei have been set, the following */ +/* function returns ~true~. */ + + +bool qmckl_nucleus_provided (const qmckl_context context); + + + +/* To set the data relative to the nuclei in the context, the */ +/* following functions need to be called. */ + + +qmckl_exit_code +qmckl_set_nucleus_num(qmckl_context context, + const int64_t num); + +qmckl_exit_code +qmckl_set_nucleus_charge(qmckl_context context, + const double* charge, + const int64_t size_max); + +qmckl_exit_code +qmckl_set_nucleus_coord(qmckl_context context, + const char transp, + const double* coord, + const int64_t size_max); + +qmckl_exit_code +qmckl_set_nucleus_rescale_factor(qmckl_context context, + const double kappa); + +/* Get */ + + +qmckl_exit_code +qmckl_get_nucleus_nn_distance(qmckl_context context, + double* distance, + const int64_t size_max); + +/* Get */ + + +qmckl_exit_code +qmckl_get_nucleus_nn_distance_rescaled(qmckl_context context, + double* distance_rescaled, + const int64_t size_max); + +/* Get */ + + +qmckl_exit_code qmckl_get_nucleus_repulsion(qmckl_context context, double* const energy); +/* /home/evgeny/qmckl/src/qmckl_electron_func.h */ +bool qmckl_electron_provided (const qmckl_context context); + +/* Number of electrons */ + + +qmckl_exit_code qmckl_get_electron_num (const qmckl_context context, int64_t* const num); +qmckl_exit_code qmckl_get_electron_up_num (const qmckl_context context, int64_t* const up_num); +qmckl_exit_code qmckl_get_electron_down_num (const qmckl_context context, int64_t* const down_num); + +/* Number of walkers */ + +/* A walker is a set of electron coordinates that are arguments of */ +/* the wave function. ~walk_num~ is the number of walkers. */ + + +qmckl_exit_code qmckl_get_electron_walk_num (const qmckl_context context, int64_t* const walk_num); + +/* Scaling factors Kappa */ + + +qmckl_exit_code qmckl_get_electron_rescale_factor_ee (const qmckl_context context, double* const rescale_factor_kappa_ee); +qmckl_exit_code qmckl_get_electron_rescale_factor_en (const qmckl_context context, double* const rescale_factor_kappa_en); + +/* Electron coordinates */ + +/* Returns the current electron coordinates. The pointer is assumed */ +/* to point on a memory block of size ~size_max~ \ge ~3 * elec_num * walk_num~. */ +/* The order of the indices is: */ + +/* | | Normal | Transposed | */ +/* |---------+--------------------------+--------------------------| */ +/* | C | ~[walk_num*elec_num][3]~ | ~[3][walk_num*elec_num]~ | */ +/* | Fortran | ~(3,walk_num*elec_num)~ | ~(walk_num*elec_num, 3)~ | */ + + + +qmckl_exit_code +qmckl_get_electron_coord (const qmckl_context context, + const char transp, + double* const coord, + const int64_t size_max); + +/* Initialization functions */ + +/* To set the data relative to the electrons in the context, the */ +/* following functions need to be called. When the data structure is */ +/* initialized, the internal ~coord_new~ and ~coord_old~ arrays are */ +/* both allocated. */ + + +qmckl_exit_code qmckl_set_electron_num (qmckl_context context, const int64_t up_num, const int64_t down_num); +qmckl_exit_code qmckl_set_electron_walk_num (qmckl_context context, const int64_t walk_num); +qmckl_exit_code qmckl_set_electron_coord (qmckl_context context, const char transp, const double* coord, const int64_t size_max); + +qmckl_exit_code qmckl_set_electron_rescale_factor_ee (qmckl_context context, const double kappa_ee); +qmckl_exit_code qmckl_set_electron_rescale_factor_en (qmckl_context context, const double kappa_en); + +/* Get */ + + +qmckl_exit_code qmckl_get_electron_ee_distance(qmckl_context context, double* const distance); + +/* Get */ + + +qmckl_exit_code qmckl_get_electron_ee_distance_rescaled(qmckl_context context, double* const distance_rescaled); + +/* Get */ + + +qmckl_exit_code qmckl_get_electron_ee_distance_rescaled_deriv_e(qmckl_context context, double* const distance_rescaled_deriv_e); + +/* Get */ + + +qmckl_exit_code qmckl_get_electron_ee_potential(qmckl_context context, double* const ee_pot); + + + +/* #+CALL: generate_c_header(table=qmckl_ee_potential_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_compute_ee_potential ( + const qmckl_context context, + const int64_t elec_num, + const int64_t walk_num, + const double* ee_distance, + double* const ee_pot ); + +/* Get */ + + +qmckl_exit_code qmckl_get_electron_en_distance(qmckl_context context, double* distance); + +/* Get */ + + +qmckl_exit_code qmckl_get_electron_en_distance_rescaled(qmckl_context context, double* distance_rescaled); + +/* Get */ + + +qmckl_exit_code qmckl_get_electron_en_distance_rescaled_deriv_e(qmckl_context context, double* distance_rescaled_deriv_e); + +/* Get */ + + +qmckl_exit_code qmckl_get_electron_en_potential(qmckl_context context, double* const en_pot); + + + +/* #+CALL: generate_c_header(table=qmckl_en_potential_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_compute_en_potential ( + const qmckl_context context, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t walk_num, + const double* charge, + const double* en_distance, + double* const en_pot ); +/* /home/evgeny/qmckl/src/qmckl_distance_func.h */ +/* ~qmckl_distance_sq~ */ +/* :PROPERTIES: */ +/* :Name: qmckl_distance_sq */ +/* :CRetType: qmckl_exit_code */ +/* :FRetType: qmckl_exit_code */ +/* :END: */ + +/* ~qmckl_distance_sq~ computes the matrix of the squared distances */ +/* between all pairs of points in two sets, one point within each set: */ + +/* \[ */ +/* C_{ij} = \sum_{k=1}^3 (A_{k,i}-B_{k,j})^2 */ +/* \] */ + +/* #+NAME: qmckl_distance_sq_args */ +/* | Variable | Type | In/Out | Description | */ +/* |-----------+------------------+--------+-----------------------------------------------| */ +/* | ~context~ | ~qmckl_context~ | in | Global state | */ +/* | ~transa~ | ~char~ | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed | */ +/* | ~transb~ | ~char~ | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed | */ +/* | ~m~ | ~int64_t~ | in | Number of points in the first set | */ +/* | ~n~ | ~int64_t~ | in | Number of points in the second set | */ +/* | ~A~ | ~double[][lda]~ | in | Array containing the $m \times 3$ matrix $A$ | */ +/* | ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ | */ +/* | ~B~ | ~double[][ldb]~ | in | Array containing the $n \times 3$ matrix $B$ | */ +/* | ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ | */ +/* | ~C~ | ~double[n][ldc]~ | out | Array containing the $m \times n$ matrix $C$ | */ +/* | ~ldc~ | ~int64_t~ | in | Leading dimension of array ~C~ | */ + +/* Requirements: */ + +/* - ~context~ is not ~QMCKL_NULL_CONTEXT~ */ +/* - ~m > 0~ */ +/* - ~n > 0~ */ +/* - ~lda >= 3~ if ~transa == 'N'~ */ +/* - ~lda >= m~ if ~transa == 'T'~ */ +/* - ~ldb >= 3~ if ~transb == 'N'~ */ +/* - ~ldb >= n~ if ~transb == 'T'~ */ +/* - ~ldc >= m~ */ +/* - ~A~ is allocated with at least $3 \times m \times 8$ bytes */ +/* - ~B~ is allocated with at least $3 \times n \times 8$ bytes */ +/* - ~C~ is allocated with at least $m \times n \times 8$ bytes */ + +/* #+CALL: generate_c_header(table=qmckl_distance_sq_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_distance_sq ( + const qmckl_context context, + const char transa, + const char transb, + const int64_t m, + const int64_t n, + const double* A, + const int64_t lda, + const double* B, + const int64_t ldb, + double* const C, + const int64_t ldc ); + +/* C header */ + +/* #+CALL: generate_c_header(table=qmckl_distance_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_distance ( + const qmckl_context context, + const char transa, + const char transb, + const int64_t m, + const int64_t n, + const double* A, + const int64_t lda, + const double* B, + const int64_t ldb, + double* const C, + const int64_t ldc ); + +/* C header */ + +/* #+CALL: generate_c_header(table=qmckl_distance_rescaled_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_distance_rescaled ( + const qmckl_context context, + const char transa, + const char transb, + const int64_t m, + const int64_t n, + const double* A, + const int64_t lda, + const double* B, + const int64_t ldb, + double* const C, + const int64_t ldc, + const double rescale_factor_kappa ); + +/* ~qmckl_distance_rescaled_deriv_e~ */ +/* :PROPERTIES: */ +/* :Name: qmckl_distance_rescaled_deriv_e */ +/* :CRetType: qmckl_exit_code */ +/* :FRetType: qmckl_exit_code */ +/* :END: */ + +/* ~qmckl_distance_rescaled_deriv_e~ computes the matrix of the gradient and laplacian of the */ +/* rescaled distance with respect to the electron coordinates. The derivative is a rank 3 tensor. */ +/* The first dimension has a dimension of 4 of which the first three coordinates */ +/* contains the gradient vector and the last index is the laplacian. */ + + +/* \[ */ +/* C_{ij} = \left( 1 - \exp{-\kappa C_{ij}}\right)/\kappa */ +/* \] */ + +/* Here the gradient is defined as follows: */ + +/* \[ */ +/* \nabla (C_{ij}(\mathbf{r}_{ee})) = \left(\frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta x},\frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta y},\frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta z} \right) */ +/* \] */ +/* and the laplacian is defined as follows: */ + +/* \[ */ +/* \triangle (C_{ij}(r_{ee})) = \frac{\delta^2}{\delta x^2} + \frac{\delta^2}{\delta y^2} + \frac{\delta^2}{\delta z^2} */ +/* \] */ + +/* Using the above three formulae, the expression for the gradient and laplacian is */ +/* as follows: */ + +/* \[ */ +/* \frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta x} = \frac{|(x_i - x_j)|}{r_{ij}} (1 - \kappa R_{ij}) */ +/* \] */ + +/* \[ */ +/* \frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta y} = \frac{|(y_i - y_j)|}{r_{ij}} (1 - \kappa R_{ij}) */ +/* \] */ + +/* \[ */ +/* \frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta z} = \frac{|(z_i - z_j)|}{r_{ij}} (1 - \kappa R_{ij}) */ +/* \] */ + +/* \[ */ +/* \Delta(C_{ij}(r_{ee}) = \left[ \frac{2}{r_{ij}} - \kappa \right] (1-\kappa R_{ij}) */ +/* \] */ + +/* If the input array is normal (~'N'~), the xyz coordinates are in */ +/* the leading dimension: ~[n][3]~ in C and ~(3,n)~ in Fortran. */ + +/* #+NAME: qmckl_distance_rescaled_deriv_e_args */ +/* | Variable | Type | In/Out | Description | */ +/* |------------------------+---------------------+--------+-------------------------------------------------------| */ +/* | ~context~ | ~qmckl_context~ | in | Global state | */ +/* | ~transa~ | ~char~ | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed | */ +/* | ~transb~ | ~char~ | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed | */ +/* | ~m~ | ~int64_t~ | in | Number of points in the first set | */ +/* | ~n~ | ~int64_t~ | in | Number of points in the second set | */ +/* | ~A~ | ~double[][lda]~ | in | Array containing the $m \times 3$ matrix $A$ | */ +/* | ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ | */ +/* | ~B~ | ~double[][ldb]~ | in | Array containing the $n \times 3$ matrix $B$ | */ +/* | ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ | */ +/* | ~C~ | ~double[4][n][ldc]~ | out | Array containing the $4 \times m \times n$ matrix $C$ | */ +/* | ~ldc~ | ~int64_t~ | in | Leading dimension of array ~C~ | */ +/* | ~rescale_factor_kappa~ | ~double~ | in | Factor for calculating rescaled distances derivatives | */ + +/* Requirements: */ + +/* - ~context~ is not ~QMCKL_NULL_CONTEXT~ */ +/* - ~m > 0~ */ +/* - ~n > 0~ */ +/* - ~lda >= 3~ if ~transa == 'N'~ */ +/* - ~lda >= m~ if ~transa == 'T'~ */ +/* - ~ldb >= 3~ if ~transb == 'N'~ */ +/* - ~ldb >= n~ if ~transb == 'T'~ */ +/* - ~ldc >= m~ */ +/* - ~A~ is allocated with at least $3 \times m \times 8$ bytes */ +/* - ~B~ is allocated with at least $3 \times n \times 8$ bytes */ +/* - ~C~ is allocated with at least $4 \times m \times n \times 8$ bytes */ + +/* #+CALL: generate_c_header(table=qmckl_distance_rescaled_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_distance_rescaled_deriv_e ( + const qmckl_context context, + const char transa, + const char transb, + const int64_t m, + const int64_t n, + const double* A, + const int64_t lda, + const double* B, + const int64_t ldb, + double* const C, + const int64_t ldc, + const double rescale_factor_kappa ); +/* /home/evgeny/qmckl/src/qmckl_ao_func.h */ + + +/* To set the basis set, all the following functions need to be */ +/* called. */ + + +qmckl_exit_code +qmckl_set_ao_basis_type (qmckl_context context, + const char basis_type); + +qmckl_exit_code +qmckl_set_ao_basis_shell_num (qmckl_context context, + const int64_t shell_num); + +qmckl_exit_code +qmckl_set_ao_basis_prim_num (qmckl_context context, + const int64_t prim_num); + +qmckl_exit_code +qmckl_set_ao_basis_ao_num (qmckl_context context, + const int64_t ao_num); + +qmckl_exit_code +qmckl_set_ao_basis_nucleus_index (qmckl_context context, + const int64_t* nucleus_index, + const int64_t size_max); + +qmckl_exit_code +qmckl_set_ao_basis_nucleus_shell_num (qmckl_context context, + const int64_t* nucleus_shell_num, + const int64_t size_max); + +qmckl_exit_code +qmckl_set_ao_basis_shell_ang_mom (qmckl_context context, + const int32_t* shell_ang_mom, + const int64_t size_max); + +qmckl_exit_code +qmckl_set_ao_basis_shell_prim_num (qmckl_context context, + const int64_t* shell_prim_num, + const int64_t size_max); + +qmckl_exit_code +qmckl_set_ao_basis_shell_prim_index (qmckl_context context, + const int64_t* shell_prim_index, + const int64_t size_max); + +qmckl_exit_code +qmckl_set_ao_basis_shell_factor (qmckl_context context, + const double* shell_factor, + const int64_t size_max); + +qmckl_exit_code +qmckl_set_ao_basis_exponent (qmckl_context context, + const double* exponent, + const int64_t size_max); + +qmckl_exit_code +qmckl_set_ao_basis_coefficient (qmckl_context context, + const double* coefficient, + const int64_t size_max); + +qmckl_exit_code +qmckl_set_ao_basis_prim_factor (qmckl_context context, + const double* prim_factor, + const int64_t size_max); + +qmckl_exit_code +qmckl_set_ao_basis_ao_factor (qmckl_context context, + const double* ao_factor, + const int64_t size_max); + +qmckl_exit_code +qmckl_set_ao_basis_cartesian (qmckl_context context, + const bool cartesian); + +/* C interface */ + + +qmckl_exit_code +qmckl_get_ao_basis_type (const qmckl_context context, + char* const basis_type); + +qmckl_exit_code +qmckl_get_ao_basis_shell_num (const qmckl_context context, + int64_t* const shell_num); + +qmckl_exit_code +qmckl_get_ao_basis_prim_num (const qmckl_context context, + int64_t* const prim_num); + +qmckl_exit_code +qmckl_get_ao_basis_nucleus_shell_num (const qmckl_context context, + int64_t* const nucleus_shell_num, + const int64_t size_max); + +qmckl_exit_code +qmckl_get_ao_basis_nucleus_index (const qmckl_context context, + int64_t* const nucleus_index, + const int64_t size_max); + +qmckl_exit_code +qmckl_get_ao_basis_shell_ang_mom (const qmckl_context context, + int32_t* const shell_ang_mom, + const int64_t size_max); + +qmckl_exit_code +qmckl_get_ao_basis_shell_prim_num (const qmckl_context context, + int64_t* const shell_prim_num, + const int64_t size_max); + +qmckl_exit_code +qmckl_get_ao_basis_shell_prim_index (const qmckl_context context, + int64_t* const shell_prim_index, + const int64_t size_max); + +qmckl_exit_code +qmckl_get_ao_basis_shell_factor (const qmckl_context context, + double* const shell_factor, + const int64_t size_max); + +qmckl_exit_code +qmckl_get_ao_basis_exponent (const qmckl_context context, + double* const exponent, + const int64_t size_max); + +qmckl_exit_code +qmckl_get_ao_basis_coefficient (const qmckl_context context, + double* const coefficient, + const int64_t size_max); + +qmckl_exit_code +qmckl_get_ao_basis_prim_factor (const qmckl_context context, + double* const prim_factor, + const int64_t size_max); + +qmckl_exit_code +qmckl_get_ao_basis_ao_num (const qmckl_context context, + int64_t* const ao_num); + +qmckl_exit_code +qmckl_get_ao_basis_ao_factor (const qmckl_context context, + double* const ao_factor, + const int64_t size_max); + + + + +/* When all the data for the AOs have been provided, the following */ +/* function returns ~true~. */ + + +bool qmckl_ao_basis_provided (const qmckl_context context); + +/* Access functions */ + + +qmckl_exit_code +qmckl_get_ao_basis_primitive_vgl (qmckl_context context, + double* const primitive_vgl, + const int64_t size_max); + +qmckl_exit_code +qmckl_get_ao_basis_shell_vgl (qmckl_context context, + double* const shell_vgl, + const int64_t size_max); + +qmckl_exit_code +qmckl_get_ao_basis_ao_vgl (qmckl_context context, + double* const ao_vgl, + const int64_t size_max); + + + +/* Uses the give array to compute the VGL. */ + + +qmckl_exit_code +qmckl_get_ao_basis_ao_vgl_inplace (qmckl_context context, + double* const ao_vgl, + const int64_t size_max); + +qmckl_exit_code +qmckl_ao_gaussian_vgl(const qmckl_context context, + const double *X, + const double *R, + const int64_t *n, + const int64_t *A, + const double *VGL, + const int64_t ldv); + +/* Computation of primitives */ +/* :PROPERTIES: */ +/* :Name: qmckl_compute_ao_basis_primitive_gaussian_vgl */ +/* :CRetType: qmckl_exit_code */ +/* :FRetType: qmckl_exit_code */ +/* :END: */ + +/* #+NAME: qmckl_ao_basis_primitive_gaussian_vgl_args */ +/* | Variable | Type | In/Out | Description | */ +/* |----------------------+----------------------------------+--------+--------------------------------------------------| */ +/* | ~context~ | ~qmckl_context~ | in | Global state | */ +/* | ~prim_num~ | ~int64_t~ | in | Number of primitives | */ +/* | ~point_num~ | ~int64_t~ | in | Number of points considered | */ +/* | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | */ +/* | ~nucleus_prim_index~ | ~int64_t[nucl_num]~ | in | Index of the 1st primitive of each nucleus | */ +/* | ~coord~ | ~double[3][point_num]~ | in | Coordinates | */ +/* | ~nucl_coord~ | ~double[3][nucl_num]~ | in | Nuclear coordinates | */ +/* | ~expo~ | ~double[prim_num]~ | in | Exponents of the primitives | */ +/* | ~primitive_vgl~ | ~double[point_num][5][prim_num]~ | out | Value, gradients and Laplacian of the primitives | */ + +/* #+CALL: generate_c_header(table=qmckl_ao_basis_primitive_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_basis_primitive_gaussian_vgl")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_compute_ao_basis_primitive_gaussian_vgl ( + const qmckl_context context, + const int64_t prim_num, + const int64_t point_num, + const int64_t nucl_num, + const int64_t* nucleus_prim_index, + const double* coord, + const double* nucl_coord, + const double* expo, + double* const primitive_vgl ); + +/* Computation of shells */ +/* :PROPERTIES: */ +/* :Name: qmckl_compute_ao_basis_shell_gaussian_vgl */ +/* :CRetType: qmckl_exit_code */ +/* :FRetType: qmckl_exit_code */ +/* :END: */ + +/* #+NAME: qmckl_ao_basis_shell_gaussian_vgl_args */ +/* | Variable | Type | In/Out | Description | */ +/* |---------------------+-----------------------------------+--------+----------------------------------------------| */ +/* | ~context~ | ~qmckl_context~ | in | Global state | */ +/* | ~prim_num~ | ~int64_t~ | in | Number of primitives | */ +/* | ~shell_num~ | ~int64_t~ | in | Number of shells | */ +/* | ~point_num~ | ~int64_t~ | in | Number of points | */ +/* | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | */ +/* | ~nucleus_shell_num~ | ~int64_t[nucl_num]~ | in | Number of shells for each nucleus | */ +/* | ~nucleus_index~ | ~int64_t[nucl_num]~ | in | Index of the 1st shell of each nucleus | */ +/* | ~nucleus_range~ | ~double[nucl_num]~ | in | Range of the nucleus | */ +/* | ~shell_prim_index~ | ~int64_t[shell_num]~ | in | Index of the 1st primitive of each shell | */ +/* | ~shell_prim_num~ | ~int64_t[shell_num]~ | in | Number of primitives per shell | */ +/* | ~coord~ | ~double[3][point_num]~ | in | Coordinates | */ +/* | ~nucl_coord~ | ~double[3][nucl_num]~ | in | Nuclear coordinates | */ +/* | ~expo~ | ~double[prim_num]~ | in | Exponents of the primitives | */ +/* | ~coef_normalized~ | ~double[prim_num]~ | in | Coefficients of the primitives | */ +/* | ~shell_vgl~ | ~double[point_num][5][shell_num]~ | out | Value, gradients and Laplacian of the shells | */ + +/* #+CALL: generate_c_header(table=qmckl_ao_basis_shell_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_basis_shell_gaussian_vgl")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_compute_ao_basis_shell_gaussian_vgl ( + const qmckl_context context, + const int64_t prim_num, + const int64_t shell_num, + const int64_t point_num, + const int64_t nucl_num, + const int64_t* nucleus_shell_num, + const int64_t* nucleus_index, + const double* nucleus_range, + const int64_t* shell_prim_index, + const int64_t* shell_prim_num, + const double* coord, + const double* nucl_coord, + const double* expo, + const double* coef_normalized, + double* const shell_vgl ); + +/* General functions for Powers of $x-X_i$ */ +/* :PROPERTIES: */ +/* :Name: qmckl_ao_power */ +/* :CRetType: qmckl_exit_code */ +/* :FRetType: qmckl_exit_code */ +/* :END: */ + +/* The ~qmckl_ao_power~ function computes all the powers of the ~n~ */ +/* input data up to the given maximum value given in input for each of */ +/* the $n$ points: */ + +/* \[ P_{ik} = X_i^k \] */ + +/* #+NAME: qmckl_ao_power_args */ +/* | Variable | Type | In/Out | Description | */ +/* |-----------+-----------------+--------+---------------------------------------------------| */ +/* | ~context~ | ~qmckl_context~ | in | Global state | */ +/* | ~n~ | int64_t | in | Number of values | */ +/* | ~X~ | double[n] | in | Array containing the input values | */ +/* | ~LMAX~ | int32_t[n] | in | Array containing the maximum power for each value | */ +/* | ~P~ | double[n][ldp] | out | Array containing all the powers of ~X~ | */ +/* | ~ldp~ | int64_t | in | Leading dimension of array ~P~ | */ + +/* Requirements: */ + +/* - ~context~ is not ~QMCKL_NULL_CONTEXT~ */ +/* - ~n~ > 0 */ +/* - ~X~ is allocated with at least $n \times 8$ bytes */ +/* - ~LMAX~ is allocated with at least $n \times 4$ bytes */ +/* - ~P~ is allocated with at least $n \times \max_i \text{LMAX}_i \times 8$ bytes */ +/* - ~LDP~ >= $\max_i$ ~LMAX[i]~ */ + +/* #+CALL: generate_c_header(table=qmckl_ao_power_args,rettyp=get_value("CRetType"),fname="qmckl_ao_power") */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_ao_power ( + const qmckl_context context, + const int64_t n, + const double* X, + const int32_t* LMAX, + double* const P, + const int64_t ldp ); + +/* General functions for Value, Gradient and Laplacian of a polynomial */ +/* :PROPERTIES: */ +/* :Name: qmckl_ao_polynomial_vgl */ +/* :CRetType: qmckl_exit_code */ +/* :FRetType: qmckl_exit_code */ +/* :END: */ + +/* A polynomial is centered on a nucleus $\mathbf{R}_i$ */ + +/* \[ */ +/* P_l(\mathbf{r},\mathbf{R}_i) = (x-X_i)^a (y-Y_i)^b (z-Z_i)^c */ +/* \] */ + +/* The gradients with respect to electron coordinates are */ + +/* \begin{eqnarray*} */ +/* \frac{\partial }{\partial x} P_l\left(\mathbf{r},\mathbf{R}_i \right) & */ +/* = & a (x-X_i)^{a-1} (y-Y_i)^b (z-Z_i)^c \\ */ +/* \frac{\partial }{\partial y} P_l\left(\mathbf{r},\mathbf{R}_i \right) & */ +/* = & b (x-X_i)^a (y-Y_i)^{b-1} (z-Z_i)^c \\ */ +/* \frac{\partial }{\partial z} P_l\left(\mathbf{r},\mathbf{R}_i \right) & */ +/* = & c (x-X_i)^a (y-Y_i)^b (z-Z_i)^{c-1} \\ */ +/* \end{eqnarray*} */ + +/* and the Laplacian is */ + +/* \begin{eqnarray*} */ +/* \left( \frac{\partial }{\partial x^2} + */ +/* \frac{\partial }{\partial y^2} + */ +/* \frac{\partial }{\partial z^2} \right) P_l */ +/* \left(\mathbf{r},\mathbf{R}_i \right) & = & */ +/* a(a-1) (x-X_i)^{a-2} (y-Y_i)^b (z-Z_i)^c + \\ */ +/* && b(b-1) (x-X_i)^a (y-Y_i)^{b-1} (z-Z_i)^c + \\ */ +/* && c(c-1) (x-X_i)^a (y-Y_i)^b (z-Z_i)^{c-1}. */ +/* \end{eqnarray*} */ + +/* ~qmckl_ao_polynomial_vgl~ computes the values, gradients and */ +/* Laplacians at a given point in space, of all polynomials with an */ +/* angular momentum up to ~lmax~. */ + +/* #+NAME: qmckl_ao_polynomial_vgl_args */ +/* | Variable | Type | In/Out | Description | */ +/* |-----------+-------------------+--------+------------------------------------------------------| */ +/* | ~context~ | ~qmckl_context~ | in | Global state | */ +/* | ~X~ | ~double[3]~ | in | Array containing the coordinates of the points | */ +/* | ~R~ | ~double[3]~ | in | Array containing the x,y,z coordinates of the center | */ +/* | ~lmax~ | ~int32_t~ | in | Maximum angular momentum | */ +/* | ~n~ | ~int64_t~ | inout | Number of computed polynomials | */ +/* | ~L~ | ~int32_t[n][ldl]~ | out | Contains a,b,c for all ~n~ results | */ +/* | ~ldl~ | ~int64_t~ | in | Leading dimension of ~L~ | */ +/* | ~VGL~ | ~double[n][ldv]~ | out | Value, gradients and Laplacian of the polynomials | */ +/* | ~ldv~ | ~int64_t~ | in | Leading dimension of array ~VGL~ | */ + +/* Requirements: */ + +/* - ~context~ \ne ~QMCKL_NULL_CONTEXT~ */ +/* - ~n~ > 0 */ +/* - ~lmax~ >= 0 */ +/* - ~ldl~ >= 3 */ +/* - ~ldv~ >= 5 */ +/* - ~X~ is allocated with at least $3 \times 8$ bytes */ +/* - ~R~ is allocated with at least $3 \times 8$ bytes */ +/* - ~n~ >= ~(lmax+1)(lmax+2)(lmax+3)/6~ */ +/* - ~L~ is allocated with at least $3 \times n \times 4$ bytes */ +/* - ~VGL~ is allocated with at least $5 \times n \times 8$ bytes */ +/* - On output, ~n~ should be equal to ~(lmax+1)(lmax+2)(lmax+3)/6~ */ +/* - On output, the powers are given in the following order (l=a+b+c): */ +/* - Increasing values of ~l~ */ +/* - Within a given value of ~l~, alphabetical order of the */ +/* string made by a*"x" + b*"y" + c*"z" (in Python notation). */ +/* For example, with a=0, b=2 and c=1 the string is "yyz" */ + +/* #+CALL: generate_c_header(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_ao_polynomial_vgl ( + const qmckl_context context, + const double* X, + const double* R, + const int32_t lmax, + int64_t* n, + int32_t* const L, + const int64_t ldl, + double* const VGL, + const int64_t ldv ); + + + +/* #+CALL: generate_c_header(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_vgl_doc") */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_ao_polynomial_vgl_doc ( + const qmckl_context context, + const double* X, + const double* R, + const int32_t lmax, + int64_t* n, + int32_t* const L, + const int64_t ldl, + double* const VGL, + const int64_t ldv ); + + + +/* #+CALL: generate_c_header(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_transp_vgl") */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_ao_polynomial_transp_vgl ( + const qmckl_context context, + const double* X, + const double* R, + const int32_t lmax, + int64_t* n, + int32_t* const L, + const int64_t ldl, + double* const VGL, + const int64_t ldv ); + + + +/* #+CALL: generate_c_header(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_transp_vgl_doc") */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_ao_polynomial_transp_vgl_doc ( + const qmckl_context context, + const double* X, + const double* R, + const int32_t lmax, + int64_t* n, + int32_t* const L, + const int64_t ldl, + double* const VGL, + const int64_t ldv ); + + + +/* #+CALL: generate_c_header(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_transp_vgl_hpc") */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_ao_polynomial_transp_vgl_hpc ( + const qmckl_context context, + const double* X, + const double* R, + const int32_t lmax, + int64_t* n, + int32_t* const L, + const int64_t ldl, + double* const VGL, + const int64_t ldv ); +/* /home/evgeny/qmckl/src/qmckl_mo_func.h */ +/* Access functions */ + + +qmckl_exit_code +qmckl_get_mo_basis_mo_num (const qmckl_context context, + int64_t* mo_num); + +qmckl_exit_code +qmckl_get_mo_basis_coefficient (const qmckl_context context, + double* const coefficient, + const int64_t size_max); + + + +/* When all the data for the AOs have been provided, the following */ +/* function returns ~true~. */ + + +bool qmckl_mo_basis_provided (const qmckl_context context); + +/* Initialization functions */ + +/* To set the basis set, all the following functions need to be */ +/* called. */ + + +qmckl_exit_code qmckl_set_mo_basis_mo_num (qmckl_context context, const int64_t mo_num); +qmckl_exit_code qmckl_set_mo_basis_coefficient (qmckl_context context, const double * coefficient); + +/* Get */ + + +qmckl_exit_code qmckl_get_mo_basis_vgl(qmckl_context context, double* const mo_vgl); + + + +/* #+CALL: generate_c_header(table=qmckl_mo_basis_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_vgl")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_compute_mo_basis_vgl ( + const qmckl_context context, + const int64_t ao_num, + const int64_t mo_num, + const int64_t point_num, + const double* coef_normalized, + const double* ao_vgl, + double* const mo_vgl ); +/* /home/evgeny/qmckl/src/qmckl_determinant_func.h */ + + +/* When all the data for the slater determinants have been provided, the following */ +/* function returns ~true~. */ + + +bool qmckl_determinant_provided (const qmckl_context context); + +/* Initialization functions */ + +/* To set the basis set, all the following functions need to be */ +/* called. */ + + +qmckl_exit_code qmckl_set_determinant_type (const qmckl_context context, const char t); +qmckl_exit_code qmckl_set_determinant_walk_num (const qmckl_context context, const int64_t walk_num); +qmckl_exit_code qmckl_set_determinant_det_num_alpha (const qmckl_context context, const int64_t det_num_alpha); +qmckl_exit_code qmckl_set_determinant_det_num_beta (const qmckl_context context, const int64_t det_num_beta); +qmckl_exit_code qmckl_set_determinant_mo_index_alpha (const qmckl_context context, const int64_t* mo_index_alpha); +qmckl_exit_code qmckl_set_determinant_mo_index_beta (const qmckl_context context, const int64_t* mo_index_beta); + +/* Get */ + + +qmckl_exit_code qmckl_get_det_vgl_alpha(qmckl_context context, double* const det_vgl_alpha); +qmckl_exit_code qmckl_get_det_vgl_beta(qmckl_context context, double* const det_vgl_beta); + + + +/* #+CALL: generate_c_header(table=qmckl_compute_det_vgl_alpha_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl_alpha")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_compute_det_vgl_alpha ( + const qmckl_context context, + const int64_t det_num_alpha, + const int64_t walk_num, + const int64_t alpha_num, + const int64_t beta_num, + const int64_t elec_num, + const int64_t* mo_index_alpha, + const int64_t mo_num, + const double* mo_vgl, + double* const det_vgl_alpha ); + + + +/* #+CALL: generate_c_header(table=qmckl_compute_det_vgl_beta_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl_beta")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_compute_det_vgl_beta ( + const qmckl_context context, + const int64_t det_num_beta, + const int64_t walk_num, + const int64_t alpha_num, + const int64_t beta_num, + const int64_t elec_num, + const int64_t* mo_index_beta, + const int64_t mo_num, + const double* mo_vgl, + double* const det_vgl_beta ); + +/* Get */ + + +qmckl_exit_code qmckl_get_det_inv_matrix_alpha(qmckl_context context, double* const det_inv_matrix_alpha); +qmckl_exit_code qmckl_get_det_inv_matrix_beta(qmckl_context context, double* const det_inv_matrix_beta); +qmckl_exit_code qmckl_get_det_adj_matrix_alpha(qmckl_context context, double* const det_adj_matrix_alpha); +qmckl_exit_code qmckl_get_det_adj_matrix_beta(qmckl_context context, double* const det_adj_matrix_beta); +qmckl_exit_code qmckl_get_det_alpha(qmckl_context context, double* const det_adj_matrix_alpha); +qmckl_exit_code qmckl_get_det_beta(qmckl_context context, double* const det_adj_matrix_beta); + + + +/* #+CALL: generate_c_header(table=qmckl_det_inv_matrix_alpha_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_inv_matrix_alpha")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_compute_det_inv_matrix_alpha ( + const qmckl_context context, + const int64_t det_num_alpha, + const int64_t walk_num, + const int64_t alpha_num, + const double* det_vgl_alpha, + double* const det_value_alpha, + double* const det_adj_matrix_alpha, + double* const det_inv_matrix_alpha ); + + + +/* #+CALL: generate_c_header(table=qmckl_det_inv_matrix_beta_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_inv_matrix_beta")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_compute_det_inv_matrix_beta ( + const qmckl_context context, + const int64_t det_num_beta, + const int64_t walk_num, + const int64_t beta_num, + const double* det_vgl_beta, + double* const det_value_beta, + double* const det_adj_matrix_beta, + double* const det_inv_matrix_beta ); +/* /home/evgeny/qmckl/src/qmckl_sherman_morrison_woodbury_func.h */ +/* C header */ + +/* #+CALL: generate_c_header(table=qmckl_sherman_morrison_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_sherman_morrison( + const qmckl_context context, + const uint64_t LDS, + const uint64_t Dim, + const uint64_t N_updates, + const double* Updates, + const uint64_t* Updates_index, + const double breakdown, + double* Slater_inv, + double* determinant); + +/* C header */ + +/* #+CALL: generate_c_header(table=qmckl_woodbury_2_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_woodbury_2( + const qmckl_context context, + const uint64_t LDS, + const uint64_t Dim, + const double* Updates, + const uint64_t* Updates_index, + const double breakdown, + double* Slater_inv, + double* determinant); + +/* C header */ + +/* #+CALL: generate_c_header(table=qmckl_woodbury_3_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_woodbury_3( + const qmckl_context context, + const uint64_t LDS, + const uint64_t Dim, + const double* Updates, + const uint64_t* Updates_index, + const double breakdown, + double* Slater_inv, +double* determinant); + +/* C header */ + +/* #+CALL: generate_c_header(table=qmckl_sherman_morrison_splitting_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_sherman_morrison_splitting( + const qmckl_context context, + const uint64_t LDS, + const uint64_t Dim, + const uint64_t N_updates, + const double* Updates, + const uint64_t* Updates_index, + const double breakdown, + double* Slater_inv, + double* determinant); + +/* C header */ + +/* #+CALL: generate_c_header(table=qmckl_sherman_morrison_smw32s_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_sherman_morrison_smw32s( + const qmckl_context context, + const uint64_t LDS, + const uint64_t Dim, + const uint64_t N_updates, + const double* Updates, + const uint64_t* Updates_index, + const double breakdown, + double* Slater_inv, + double* determinant); + +/* C header */ + +/* #+CALL: generate_c_header(table=qmckl_slagel_splitting_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_slagel_splitting ( + const uint64_t LDS, + const uint64_t Dim, + const uint64_t N_updates, + const double* Updates, + const uint64_t* Updates_index, + const double breakdown, + double* Slater_inv, + double* later_updates, + uint64_t* later_index, + uint64_t* later, + double* determinant); +/* /home/evgeny/qmckl/src/qmckl_jastrow_func.h */ + + + +/* The ~uninitialized~ integer contains one bit set to one for each */ +/* initialization function which has not been called. It becomes equal */ +/* to zero after all initialization functions have been called. The */ +/* struct is then initialized and ~provided == true~. */ +/* Some values are initialized by default, and are not concerned by */ +/* this mechanism. */ + + +qmckl_exit_code qmckl_init_jastrow(qmckl_context context); + +/* Access functions */ + + +qmckl_exit_code qmckl_get_jastrow_aord_num (qmckl_context context, int64_t* const aord_num); +qmckl_exit_code qmckl_get_jastrow_bord_num (qmckl_context context, int64_t* const bord_num); +qmckl_exit_code qmckl_get_jastrow_cord_num (qmckl_context context, int64_t* const bord_num); +qmckl_exit_code qmckl_get_jastrow_type_nucl_num (qmckl_context context, int64_t* const type_nucl_num); +qmckl_exit_code qmckl_get_jastrow_type_nucl_vector (qmckl_context context, int64_t* const type_nucl_num, const int64_t size_max); +qmckl_exit_code qmckl_get_jastrow_aord_vector (qmckl_context context, double * const aord_vector, const int64_t size_max); +qmckl_exit_code qmckl_get_jastrow_bord_vector (qmckl_context context, double * const bord_vector, const int64_t size_max); +qmckl_exit_code qmckl_get_jastrow_cord_vector (qmckl_context context, double * const cord_vector, const int64_t size_max); + + + +/* Along with these core functions, calculation of the jastrow factor */ +/* requires the following additional information to be set: */ + + +/* When all the data for the AOs have been provided, the following */ +/* function returns ~true~. */ + + +bool qmckl_jastrow_provided (const qmckl_context context); + +/* Initialization functions */ + +/* To prepare for the Jastrow and its derivative, all the following functions need to be */ +/* called. */ + + +qmckl_exit_code qmckl_set_jastrow_ord_num (qmckl_context context, const int64_t aord_num, const int64_t bord_num, const int64_t cord_num); +qmckl_exit_code qmckl_set_jastrow_type_nucl_num (qmckl_context context, const int64_t type_nucl_num); +qmckl_exit_code qmckl_set_jastrow_type_nucl_vector (qmckl_context context, const int64_t* type_nucl_vector, const int64_t nucl_num); +qmckl_exit_code qmckl_set_jastrow_aord_vector (qmckl_context context, const double * aord_vector, const int64_t size_max); +qmckl_exit_code qmckl_set_jastrow_bord_vector (qmckl_context context, const double * bord_vector, const int64_t size_max); +qmckl_exit_code qmckl_set_jastrow_cord_vector (qmckl_context context, const double * cord_vector, const int64_t size_max); + +/* Get */ + +qmckl_exit_code +qmckl_get_jastrow_asymp_jasb(qmckl_context context, + double* const asymp_jasb, + const int64_t size_max); + + + +/* #+CALL: generate_c_header(table=qmckl_asymp_jasb_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_compute_asymp_jasb ( + const qmckl_context context, + const int64_t bord_num, + const double* bord_vector, + const double rescale_factor_kappa_ee, + double* const asymp_jasb ); + +/* Get */ + +qmckl_exit_code +qmckl_get_jastrow_factor_ee(qmckl_context context, + double* const factor_ee, + const int64_t size_max); + + + +/* #+CALL: generate_c_header(table=qmckl_factor_ee_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_compute_factor_ee ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t up_num, + const int64_t bord_num, + const double* bord_vector, + const double* ee_distance_rescaled, + const double* asymp_jasb, + double* const factor_ee ); + +/* Get */ + +qmckl_exit_code +qmckl_get_jastrow_factor_ee_deriv_e(qmckl_context context, + double* const factor_ee_deriv_e, + const int64_t size_max); + + + +/* #+CALL: generate_c_header(table=qmckl_factor_ee_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_compute_factor_ee_deriv_e ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t up_num, + const int64_t bord_num, + const double* bord_vector, + const double* ee_distance_rescaled, + const double* ee_distance_rescaled_deriv_e, + const double* asymp_jasb, + double* const factor_ee_deriv_e ); + +/* Get */ + +qmckl_exit_code +qmckl_get_jastrow_factor_en(qmckl_context context, + double* const factor_en, + const int64_t size_max); + + + +/* #+CALL: generate_c_header(table=qmckl_factor_en_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_compute_factor_en ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t type_nucl_num, + const int64_t* type_nucl_vector, + const int64_t aord_num, + const double* aord_vector, + const double* en_distance_rescaled, + double* const factor_en ); + +/* Get */ + +qmckl_exit_code +qmckl_get_jastrow_factor_en_deriv_e(qmckl_context context, + double* const factor_en_deriv_e, + const int64_t size_max); + + + +/* #+CALL: generate_c_header(table=qmckl_factor_en_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_compute_factor_en_deriv_e ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t type_nucl_num, + const int64_t* type_nucl_vector, + const int64_t aord_num, + const double* aord_vector, + const double* en_distance_rescaled, + const double* en_distance_rescaled_deriv_e, + double* const factor_en_deriv_e ); + +/* Get */ + + +qmckl_exit_code +qmckl_get_jastrow_een_rescaled_e(qmckl_context context, + double* const distance_rescaled, + const int64_t size_max); + + + +/* #+CALL: generate_c_header(table=qmckl_factor_een_rescaled_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_compute_een_rescaled_e ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t cord_num, + const double rescale_factor_kappa_ee, + const double* ee_distance, + double* const een_rescaled_e ); + +/* Get */ + + +qmckl_exit_code +qmckl_get_jastrow_een_rescaled_e_deriv_e(qmckl_context context, + double* const distance_rescaled, + const int64_t size_max); + + + +/* #+CALL: generate_c_header(table=qmckl_factor_een_rescaled_e_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_compute_factor_een_rescaled_e_deriv_e ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t cord_num, + const double rescale_factor_kappa_ee, + const double* coord_new, + const double* ee_distance, + const double* een_rescaled_e, + double* const een_rescaled_e_deriv_e ); + +/* Get */ + + +qmckl_exit_code +qmckl_get_jastrow_een_rescaled_n(qmckl_context context, + double* const distance_rescaled, + const int64_t size_max); + + + +/* #+CALL: generate_c_header(table=qmckl_factor_een_rescaled_n_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_compute_een_rescaled_n ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t cord_num, + const double rescale_factor_kappa_en, + const double* en_distance, + double* const een_rescaled_n ); + +/* Get */ + + +qmckl_exit_code +qmckl_get_jastrow_een_rescaled_n_deriv_e(qmckl_context context, + double* const distance_rescaled, + const int64_t size_max); + + + +/* #+CALL: generate_c_header(table=qmckl_compute_factor_een_rescaled_n_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_compute_factor_een_rescaled_n_deriv_e ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t cord_num, + const double rescale_factor_kappa_en, + const double* coord_new, + const double* coord, + const double* en_distance, + const double* een_rescaled_n, + double* const een_rescaled_n_deriv_e ); + +/* Get */ + + +qmckl_exit_code qmckl_get_jastrow_dim_cord_vect(qmckl_context context, int64_t* const dim_cord_vect); +qmckl_exit_code qmckl_get_jastrow_cord_vect_full(qmckl_context context, double* const cord_vect_full); +qmckl_exit_code qmckl_get_jastrow_lkpm_combined_index(qmckl_context context, int64_t* const lkpm_combined_index); +qmckl_exit_code qmckl_get_jastrow_tmp_c(qmckl_context context, double* const tmp_c); +qmckl_exit_code qmckl_get_jastrow_dtmp_c(qmckl_context context, double* const dtmp_c); + + + +/* #+CALL: generate_c_header(table=qmckl_factor_dim_cord_vect_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_compute_dim_cord_vect ( + const qmckl_context context, + const int64_t cord_num, + int64_t* const dim_cord_vect ); + + + +/* #+CALL: generate_c_header(table=qmckl_factor_cord_vect_full_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_compute_cord_vect_full ( + const qmckl_context context, + const int64_t nucl_num, + const int64_t dim_cord_vect, + const int64_t type_nucl_num, + const int64_t* type_nucl_vector, + const double* cord_vector, + double* const cord_vect_full ); + + + +/* #+CALL: generate_c_header(table=qmckl_factor_lkpm_combined_index_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_compute_lkpm_combined_index ( + const qmckl_context context, + const int64_t cord_num, + const int64_t dim_cord_vect, + int64_t* const lpkm_combined_index ); + + + +/* #+CALL: generate_c_header(table=qmckl_factor_tmp_c_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_compute_tmp_c ( + const qmckl_context context, + const int64_t cord_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t walk_num, + const double* een_rescaled_e, + const double* een_rescaled_n, + double* const tmp_c ); + + + +/* #+CALL: generate_c_header(table=qmckl_factor_dtmp_c_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_compute_dtmp_c ( + const qmckl_context context, + const int64_t cord_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t walk_num, + const double* een_rescaled_e_deriv_e, + const double* een_rescaled_n, + double* const dtmp_c ); + +/* Get */ + +qmckl_exit_code +qmckl_get_jastrow_factor_een(qmckl_context context, + double* const factor_een, + const int64_t size_max); + + + +/* #+CALL: generate_c_header(table=qmckl_factor_een_naive_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_compute_factor_een_naive ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t cord_num, + const int64_t dim_cord_vect, + const double* cord_vect_full, + const int64_t* lkpm_combined_index, + const double* een_rescaled_e, + const double* een_rescaled_n, + double* const factor_een ); + + + +/* #+CALL: generate_c_header(table=qmckl_factor_een_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_compute_factor_een ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t cord_num, + const int64_t dim_cord_vect, + const double* cord_vect_full, + const int64_t* lkpm_combined_index, + const double* een_rescaled_e, + const double* een_rescaled_n, + double* const factor_een ); + +/* Get */ + +qmckl_exit_code +qmckl_get_jastrow_factor_een_deriv_e(qmckl_context context, + double* const factor_een_deriv_e, + const int64_t size_max); + + + +/* #+CALL: generate_c_header(table=qmckl_factor_een_deriv_e_naive_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_compute_factor_een_deriv_e_naive ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t cord_num, + const int64_t dim_cord_vect, + const double* cord_vect_full, + const int64_t* lkpm_combined_index, + const double* een_rescaled_e, + const double* een_rescaled_n, + const double* een_rescaled_e_deriv_e, + const double* een_rescaled_n_deriv_e, + double* const factor_een_deriv_e ); + + + +/* #+CALL: generate_c_header(table=qmckl_factor_een_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_compute_factor_een_deriv_e ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t cord_num, + const int64_t dim_cord_vect, + const double* cord_vect_full, + const int64_t* lkpm_combined_index, + const double* tmp_c, + const double* dtmp_c, + const double* een_rescaled_n, + const double* een_rescaled_n_deriv_e, + double* const factor_een_deriv_e ); +/* /home/evgeny/qmckl/src/qmckl_local_energy_func.h */ +/* Get */ + + +qmckl_exit_code qmckl_get_kinetic_energy(qmckl_context context, double* const kinetic_energy); + + + +/* #+CALL: generate_c_header(table=qmckl_compute_kinetic_energy_args,rettyp=get_value("CRetType"),fname="qmckl_compute_kinetic_energy")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_compute_kinetic_energy ( + const qmckl_context context, + const int64_t walk_num, + const int64_t det_num_alpha, + const int64_t det_num_beta, + const int64_t alpha_num, + const int64_t beta_num, + const int64_t elec_num, + const int64_t* mo_index_alpha, + const int64_t* mo_index_beta, + const int64_t mo_num, + const double* mo_vgl, + const double* det_value_alpha, + const double* det_value_beta, + const double* det_inv_matrix_alpha, + const double* det_inv_matrix_beta, + double* const e_kin ); + +/* Get */ + + +qmckl_exit_code qmckl_get_potential_energy(qmckl_context context, double* const potential_energy); + + + +/* #+CALL: generate_c_header(table=qmckl_compute_potential_energy_args,rettyp=get_value("CRetType"),fname="qmckl_compute_potential_energy")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_compute_potential_energy ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t nucl_num, + const double* ee_pot, + const double* en_pot, + const double repulsion, + double* const e_pot ); + +/* Get */ + + +qmckl_exit_code qmckl_get_local_energy(qmckl_context context, double* const local_energy); + + + +/* #+CALL: generate_c_header(table=qmckl_compute_local_energy_args,rettyp=get_value("CRetType"),fname="qmckl_compute_local_energy")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_compute_local_energy ( + const qmckl_context context, + const int64_t walk_num, + const double* e_kin, + const double* e_pot, + double* const e_local ); + +/* Get */ + + +qmckl_exit_code qmckl_get_drift_vector(qmckl_context context, double* const drift_vector); + + + +/* #+CALL: generate_c_header(table=qmckl_compute_drift_vector_args,rettyp=get_value("CRetType"),fname="qmckl_compute_drift_vector")) */ + +/* #+RESULTS: */ + +qmckl_exit_code qmckl_compute_drift_vector ( + const qmckl_context context, + const int64_t walk_num, + const int64_t det_num_alpha, + const int64_t det_num_beta, + const int64_t alpha_num, + const int64_t beta_num, + const int64_t elec_num, + const int64_t* mo_index_alpha, + const int64_t* mo_index_beta, + const int64_t mo_num, + const double* mo_vgl, + const double* det_inv_matrix_alpha, + const double* det_inv_matrix_beta, + double* const r_drift ); +/* /home/evgeny/qmckl/src/qmckl_trexio_func.h */ +qmckl_exit_code +qmckl_trexio_read(const qmckl_context context, + const char* file_name, + const int64_t size_max); +#ifdef __cplusplus +} +#endif +#endif From faecae6aa8d586a222e4eea9b6ef904236869e30 Mon Sep 17 00:00:00 2001 From: q-posev Date: Mon, 2 May 2022 16:14:18 +0200 Subject: [PATCH 069/111] First working prototype (manual installation) --- python/README.md | 22 + python/build_pyqmckl.sh | 31 +- python/export_files.sh | 11 - python/export_files_with_src_prefix.sh | 11 - process.py => python/process.py | 10 +- python/qmckl.h | 2093 ------------------------ 6 files changed, 51 insertions(+), 2127 deletions(-) create mode 100644 python/README.md delete mode 100644 python/export_files.sh delete mode 100644 python/export_files_with_src_prefix.sh rename process.py => python/process.py (97%) delete mode 100644 python/qmckl.h diff --git a/python/README.md b/python/README.md new file mode 100644 index 0000000..006eb8d --- /dev/null +++ b/python/README.md @@ -0,0 +1,22 @@ + +# Python API of the QMCkl library + +## Requirements + +- `numpy` +- `SWIG` (>= 4.0) + +## Manual installation + +1. Install the QMCkl as usual +2. Get the latest `qmckl.h` file +3. `python process.py` to generate `pyqmckl_include.i` list of SWIG patterns +4. `swig -python -py3 -o pyqmckl_wrap.c pyqmckl.i` to generate the SWIG wrapper code in C and `pyqmckl.py` module in Python. +**Note:** for this to work three files have to be present in the working directory: `pyqmckl.i`, `pyqmckl_include.i` and `numpy.i`. +5. ` -I/usr/include/python3.8 -c -fPIC pyqmckl_wrap.c` to compile the wrapper code into an object file using the `` (replace with your C compiler, e.g. `gcc`) on your machine +6. ` -shared pyqmckl_wrap.o -lqmckl -o _pyqmckl.so` to produce the final C extension (this requires the `qmckl` library to be installed and present in the linking paths together with all its dependencies like `trexio`) +7. Put the produced `_pyqmckl.so` and `pyqmckl.py` files in the working directory and then run `import pyqmckl` + +## Python-ic installation + + diff --git a/python/build_pyqmckl.sh b/python/build_pyqmckl.sh index 13d934f..0dbd8fe 100755 --- a/python/build_pyqmckl.sh +++ b/python/build_pyqmckl.sh @@ -1,18 +1,37 @@ +#!/bin/bash set -e set -x -source export_files.sh +# check if qmckl header exists +if [[ ! -f 'qmckl.h' ]]; then + echo "qmckl.h NOT FOUND" + exit 1 +fi -cp qmckl.h pyqmckl.i numpy.i src/ +# process the qmckl header file to get patterns for SWIG +python process.py -cd src/ +# check if SWIG files exist +SWIG_LIST='pyqmckl.i pyqmckl_include.i numpy.i' +for file in $SWIG_LIST; do + if [[ ! -f $file ]]; then + echo "$file NOT FOUND" + exit 1 + fi +done +# run SWIG interface file to produce the Python wrappers swig -python -py3 -o pyqmckl_wrap.c pyqmckl.i -gcc -c -fPIC -I/usr/include/python3.8 ${C_FILES} pyqmckl_wrap.c -ltrexio +# compile the wrapper code +cc -c -fPIC `pkg-config --cflags qmckl` -I/usr/include/python3.8 pyqmckl_wrap.c -o pyqmckl_wrap.o -gfortran -c -fPIC -I/usr/include/python3.8 ${F_FILES} +# link against the previously installed QMCkl library (as detected by pkg-config) +cc -shared pyqmckl_wrap.o `pkg-config --libs qmckl` -o _pyqmckl.so -gcc -shared ${C_O_FILES} pyqmckl_wrap.o -o _pyqmckl.so +# test +cp _pyqmckl.so pyqmckl.py -- test/ +cd test +python test_api.py diff --git a/python/export_files.sh b/python/export_files.sh deleted file mode 100644 index e9d26f3..0000000 --- a/python/export_files.sh +++ /dev/null @@ -1,11 +0,0 @@ - -export C_FILES="qmckl_electron.c qmckl_nucleus.c qmckl_determinant.c qmckl_error.c qmckl_verificarlo.c qmckl_jastrow.c qmckl_sherman_morrison_woodbury.c qmckl_trexio.c qmckl_numprec.c qmckl_context.c qmckl_mo.c qmckl_blas.c qmckl_memory.c qmckl_local_energy.c qmckl_point.c qmckl_ao.c" -export F_FILES="qmckl_electron_f.F90 qmckl_distance_f.F90 qmckl_nucleus_f.F90 qmckl_determinant_f.F90 qmckl_verificarlo_f.F90 qmckl_jastrow_f.F90 qmckl_mo_f.F90 qmckl_blas_f.F90 qmckl_local_energy_f.F90 qmckl_ao_f.F90" -export C_O_FILES="qmckl_electron.o qmckl_nucleus.o qmckl_determinant.o qmckl_error.o qmckl_verificarlo.o qmckl_jastrow.o qmckl_sherman_morrison_woodbury.o qmckl_trexio.o qmckl_numprec.o qmckl_context.o qmckl_mo.o qmckl_blas.o qmckl_memory.o qmckl_local_energy.o qmckl_point.o qmckl_ao.o" -export FH_FUNC_FILES="qmckl_electron_fh_func.F90 qmckl_distance_fh_func.F90 qmckl_nucleus_fh_func.F90 qmckl_error_fh_func.F90 qmckl_sherman_morrison_woodbury_fh_func.F90 qmckl_trexio_fh_func.F90 qmckl_numprec_fh_func.F90 qmckl_context_fh_func.F90 qmckl_mo_fh_func.F90 qmckl_blas_fh_func.F90 qmckl_point_fh_func.F90 qmckl_ao_fh_func.F90" -export FH_TYPE_FILES="qmckl_error_fh_type.F90 qmckl_context_fh_type.F90" -export H_FUNC_FILES="qmckl_electron_func.h qmckl_distance_func.h qmckl_nucleus_func.h qmckl_determinant_func.h qmckl_error_func.h qmckl_jastrow_func.h qmckl_sherman_morrison_woodbury_func.h qmckl_trexio_func.h qmckl_numprec_func.h qmckl_context_func.h qmckl_mo_func.h qmckl_blas_func.h qmckl_local_energy_func.h qmckl_point_func.h qmckl_ao_func.h" -export H_TYPE_FILES="qmckl_error_type.h qmckl_numprec_type.h qmckl_context_type.h" -export H_PRIVATE_FUNC_FILES="qmckl_electron_private_func.h qmckl_nucleus_private_func.h qmckl_determinant_private_func.h qmckl_error_private_func.h qmckl_verificarlo_private_func.h qmckl_jastrow_private_func.h qmckl_mo_private_func.h qmckl_blas_private_func.h qmckl_memory_private_func.h qmckl_local_energy_private_func.h qmckl_point_private_func.h qmckl_ao_private_func.h" -export H_PRIVATE_TYPE_FILES="qmckl_electron_private_type.h qmckl_nucleus_private_type.h qmckl_determinant_private_type.h qmckl_error_private_type.h qmckl_jastrow_private_type.h qmckl_numprec_private_type.h qmckl_context_private_type.h qmckl_mo_private_type.h qmckl_blas_private_type.h qmckl_memory_private_type.h qmckl_local_energy_private_type.h qmckl_point_private_type.h qmckl_ao_private_type.h" - diff --git a/python/export_files_with_src_prefix.sh b/python/export_files_with_src_prefix.sh deleted file mode 100644 index 7073cf6..0000000 --- a/python/export_files_with_src_prefix.sh +++ /dev/null @@ -1,11 +0,0 @@ - -export C_FILES="src/qmckl_electron.c src/qmckl_nucleus.c src/qmckl_determinant.c src/qmckl_error.c src/qmckl_verificarlo.c src/qmckl_jastrow.c src/qmckl_sherman_morrison_woodbury.c src/qmckl_trexio.c src/qmckl_numprec.c src/qmckl_context.c src/qmckl_mo.c src/qmckl_blas.c src/qmckl_memory.c src/qmckl_local_energy.c src/qmckl_point.c src/qmckl_ao.c" -export F_FILES="src/qmckl_electron_f.F90 src/qmckl_distance_f.F90 src/qmckl_nucleus_f.F90 src/qmckl_determinant_f.F90 src/qmckl_verificarlo_f.F90 src/qmckl_jastrow_f.F90 src/qmckl_mo_f.F90 src/qmckl_blas_f.F90 src/qmckl_local_energy_f.F90 src/qmckl_ao_f.F90" -export C_O_FILES="src/qmckl_electron.o src/qmckl_nucleus.o src/qmckl_determinant.o src/qmckl_error.o src/qmckl_verificarlo.o src/qmckl_jastrow.o src/qmckl_sherman_morrison_woodbury.o src/qmckl_trexio.o src/qmckl_numprec.o src/qmckl_context.o src/qmckl_mo.o src/qmckl_blas.o src/qmckl_memory.o src/qmckl_local_energy.o src/qmckl_point.o src/qmckl_ao.o" -export FH_FUNC_FILES="src/qmckl_electron_fh_func.F90 src/qmckl_distance_fh_func.F90 src/qmckl_nucleus_fh_func.F90 src/qmckl_error_fh_func.F90 src/qmckl_sherman_morrison_woodbury_fh_func.F90 src/qmckl_trexio_fh_func.F90 src/qmckl_numprec_fh_func.F90 src/qmckl_context_fh_func.F90 src/qmckl_mo_fh_func.F90 src/qmckl_blas_fh_func.F90 src/qmckl_point_fh_func.F90 src/qmckl_ao_fh_func.F90" -export FH_TYPE_FILES="src/qmckl_error_fh_type.F90 src/qmckl_context_fh_type.F90" -export H_FUNC_FILES="src/qmckl_electron_func.h src/qmckl_distance_func.h src/qmckl_nucleus_func.h src/qmckl_determinant_func.h src/qmckl_error_func.h src/qmckl_jastrow_func.h src/qmckl_sherman_morrison_woodbury_func.h src/qmckl_trexio_func.h src/qmckl_numprec_func.h src/qmckl_context_func.h src/qmckl_mo_func.h src/qmckl_blas_func.h src/qmckl_local_energy_func.h src/qmckl_point_func.h src/qmckl_ao_func.h" -export H_TYPE_FILES="src/qmckl_error_type.h src/qmckl_numprec_type.h src/qmckl_context_type.h" -export H_PRIVATE_FUNC_FILES="src/qmckl_electron_private_func.h src/qmckl_nucleus_private_func.h src/qmckl_determinant_private_func.h src/qmckl_error_private_func.h src/qmckl_verificarlo_private_func.h src/qmckl_jastrow_private_func.h src/qmckl_mo_private_func.h src/qmckl_blas_private_func.h src/qmckl_memory_private_func.h src/qmckl_local_energy_private_func.h src/qmckl_point_private_func.h src/qmckl_ao_private_func.h" -export H_PRIVATE_TYPE_FILES="src/qmckl_electron_private_type.h src/qmckl_nucleus_private_type.h src/qmckl_determinant_private_type.h src/qmckl_error_private_type.h src/qmckl_jastrow_private_type.h src/qmckl_numprec_private_type.h src/qmckl_context_private_type.h src/qmckl_mo_private_type.h src/qmckl_blas_private_type.h src/qmckl_memory_private_type.h src/qmckl_local_energy_private_type.h src/qmckl_point_private_type.h src/qmckl_ao_private_type.h" - diff --git a/process.py b/python/process.py similarity index 97% rename from process.py rename to python/process.py index c03882b..c7f3fac 100644 --- a/process.py +++ b/python/process.py @@ -13,7 +13,7 @@ numbers = {} qmckl_public_api = [] -with open("include/qmckl.h", 'r') as f_in: +with open("qmckl.h", 'r') as f_in: for line in f_in: if get_name: @@ -103,10 +103,8 @@ with open("include/qmckl.h", 'r') as f_in: #if 'num' in line and 'get' in func_name and not 'qmckl_get' in line and collect: if 'get' in func_name and not 'qmckl_get' in line and collect and ';' in line: - - print(func_name) - print(line) - + #print(func_name) + #print(line) pattern = line.replace(';','').replace(')','').strip() datatype = pattern.replace('const','').replace('*','').split()[0] @@ -143,7 +141,7 @@ for k,v in numbers.items(): print(v) -with open("python/pyqmckl_include.i", 'w') as f_out: +with open("pyqmckl_include.i", 'w') as f_out: swig_type = '' for v in numbers.values(): diff --git a/python/qmckl.h b/python/qmckl.h deleted file mode 100644 index e17c267..0000000 --- a/python/qmckl.h +++ /dev/null @@ -1,2093 +0,0 @@ -/* - * ------------------------------------------ - * QMCkl - Quantum Monte Carlo kernel library - * ------------------------------------------ - * - * Documentation : https://trex-coe.github.io/qmckl - * Issues : https://github.com/trex-coe/qmckl/issues - * - * BSD 3-Clause License - * - * Copyright (c) 2020, TREX Center of Excellence - * All rights reserved. - * - * Redistribution and use in source and binary forms, with or without - * modification, are permitted provided that the following conditions are met: - * - * 1. Redistributions of source code must retain the above copyright notice, this - * list of conditions and the following disclaimer. - * - * 2. Redistributions in binary form must reproduce the above copyright notice, - * this list of conditions and the following disclaimer in the documentation - * and/or other materials provided with the distribution. - * - * 3. Neither the name of the copyright holder nor the names of its - * contributors may be used to endorse or promote products derived from - * this software without specific prior written permission. - * - * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" - * AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE - * IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE - * FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL - * DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR - * SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER - * CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, - * OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE - * OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. - * - * - * - * - */ - -#ifndef __QMCKL_H__ -#define __QMCKL_H__ - -#ifdef __cplusplus -extern "C" { -#endif - -#include -#include -#include -/* /home/evgeny/qmckl/src/qmckl_context_type.h */ -/* Context handling */ - -/* The context variable is a handle for the state of the library, */ -/* and is stored in a data structure which can't be seen outside of */ -/* the library. To simplify compatibility with other languages, the */ -/* pointer to the internal data structure is converted into a 64-bit */ -/* signed integer, defined in the ~qmckl_context~ type. */ -/* A value of ~QMCKL_NULL_CONTEXT~ for the context is equivalent to a */ -/* ~NULL~ pointer. */ - -/* #+NAME: qmckl_context */ - -typedef int64_t qmckl_context ; -#define QMCKL_NULL_CONTEXT (qmckl_context) 0 -/* /home/evgeny/qmckl/src/qmckl_error_type.h */ -/* - */ -/* :PROPERTIES: */ -/* :UNNUMBERED: t */ -/* :END: */ - -/* The library should never make the calling programs abort, nor */ -/* perform any input/output operations. This decision has to be taken */ -/* by the developer of the code calling the library. */ - -/* All the functions return with an exit code, defined as */ -/* #+NAME: type-exit-code */ - -typedef int32_t qmckl_exit_code; - - - -/* #+RESULTS: */ -/* :results: */ - -#define QMCKL_SUCCESS ((qmckl_exit_code) 0) -#define QMCKL_INVALID_ARG_1 ((qmckl_exit_code) 1) -#define QMCKL_INVALID_ARG_2 ((qmckl_exit_code) 2) -#define QMCKL_INVALID_ARG_3 ((qmckl_exit_code) 3) -#define QMCKL_INVALID_ARG_4 ((qmckl_exit_code) 4) -#define QMCKL_INVALID_ARG_5 ((qmckl_exit_code) 5) -#define QMCKL_INVALID_ARG_6 ((qmckl_exit_code) 6) -#define QMCKL_INVALID_ARG_7 ((qmckl_exit_code) 7) -#define QMCKL_INVALID_ARG_8 ((qmckl_exit_code) 8) -#define QMCKL_INVALID_ARG_9 ((qmckl_exit_code) 9) -#define QMCKL_INVALID_ARG_10 ((qmckl_exit_code) 10) -#define QMCKL_INVALID_ARG_11 ((qmckl_exit_code) 11) -#define QMCKL_INVALID_ARG_12 ((qmckl_exit_code) 12) -#define QMCKL_INVALID_ARG_13 ((qmckl_exit_code) 13) -#define QMCKL_INVALID_ARG_14 ((qmckl_exit_code) 14) -#define QMCKL_INVALID_ARG_15 ((qmckl_exit_code) 15) -#define QMCKL_INVALID_ARG_16 ((qmckl_exit_code) 16) -#define QMCKL_INVALID_ARG_17 ((qmckl_exit_code) 17) -#define QMCKL_INVALID_ARG_18 ((qmckl_exit_code) 18) -#define QMCKL_INVALID_ARG_19 ((qmckl_exit_code) 19) -#define QMCKL_INVALID_ARG_20 ((qmckl_exit_code) 20) -#define QMCKL_FAILURE ((qmckl_exit_code) 101) -#define QMCKL_ERRNO ((qmckl_exit_code) 102) -#define QMCKL_INVALID_CONTEXT ((qmckl_exit_code) 103) -#define QMCKL_ALLOCATION_FAILED ((qmckl_exit_code) 104) -#define QMCKL_DEALLOCATION_FAILED ((qmckl_exit_code) 105) -#define QMCKL_NOT_PROVIDED ((qmckl_exit_code) 106) -#define QMCKL_OUT_OF_BOUNDS ((qmckl_exit_code) 107) -#define QMCKL_INVALID_EXIT_CODE ((qmckl_exit_code) 108) -/* /home/evgeny/qmckl/src/qmckl_numprec_type.h */ - - -/* #+RESULTS: */ -/* :results: */ - -#define QMCKL_DEFAULT_PRECISION 53 -#define QMCKL_DEFAULT_RANGE 11 -/* /home/evgeny/qmckl/src/qmckl_context_func.h */ - - -/* The ~qmckl_context_check~ function checks if the domain pointed by */ -/* the pointer is a valid context. It returns the input ~qmckl_context~ */ -/* if the context is valid, ~QMCKL_NULL_CONTEXT~ otherwise. */ - - -qmckl_context -qmckl_context_check (const qmckl_context context) ; - - - -/* The context keeps a /date/ that allows to check which data needs */ -/* to be recomputed. The date is incremented when the context is touched. */ - -/* When a new element is added to the context, the functions */ -/* [[Creation][=qmckl_context_create=]] [[Destroy][=qmckl_context_destroy=]] and [[Copy][=qmckl_context_copy=]] */ -/* should be updated in order to make deep copies. */ - -/* When the electron coordinates have changed, the context is touched */ -/* using the following function. */ - - -qmckl_exit_code -qmckl_context_touch (const qmckl_context context); - -/* Creation */ - -/* To create a new context, ~qmckl_context_create()~ should be used. */ -/* - Upon success, it returns a pointer to a new context with the ~qmckl_context~ type */ -/* - It returns ~QMCKL_NULL_CONTEXT~ upon failure to allocate the internal data structure */ -/* - A new context always has all its members initialized with a NULL value */ - -/* # Header */ - -qmckl_context qmckl_context_create(); - -/* Locking */ - -/* For thread safety, the context may be locked/unlocked. The lock is */ -/* initialized with the ~PTHREAD_MUTEX_RECURSIVE~ attribute, and the */ -/* number of times the thread has locked it is saved in the */ -/* ~lock_count~ attribute. */ - -/* # Header */ - -void qmckl_lock (qmckl_context context); -void qmckl_unlock(qmckl_context context); - -/* TODO Copy */ - -/* ~qmckl_context_copy~ makes a deep copy of a context. It returns */ -/* ~QMCKL_NULL_CONTEXT~ upon failure. */ - -/* # Header */ - -/* -qmckl_context qmckl_context_copy(const qmckl_context context); -*/ - -/* Destroy */ - -/* The context is destroyed with ~qmckl_context_destroy~, leaving the ancestors untouched. */ -/* It frees the context, and returns the previous context. */ - -/* # Header */ - -qmckl_exit_code -qmckl_context_destroy (const qmckl_context context); -/* /home/evgeny/qmckl/src/qmckl_error_func.h */ -/* Decoding errors */ - -/* To decode the error messages, ~qmckl_string_of_error~ converts an */ -/* error code into a string. */ - - -const char* -qmckl_string_of_error (const qmckl_exit_code error); - -/* Updating errors in the context */ - -/* The error is updated in the context using ~qmckl_set_error~. */ -/* When the error is set in the context, it is mandatory to specify */ -/* from which function the error is triggered, and a message */ -/* explaining the error. The exit code can't be ~QMCKL_SUCCESS~. */ - -/* # Header */ - -qmckl_exit_code -qmckl_set_error(qmckl_context context, - const qmckl_exit_code exit_code, - const char* function_name, - const char* message); - -/* Get the error */ - -/* Upon error, the error type and message can be obtained from the */ -/* context using ~qmckl_get_error~. The message and function name */ -/* is returned in the variables provided. Therefore, passing a */ -/* function name and message is mandatory. */ - -/* # Header */ - -qmckl_exit_code -qmckl_get_error(qmckl_context context, - qmckl_exit_code *exit_code, - char* function_name, - char* message); - -/* Failing */ - -/* To make a function fail, the ~qmckl_failwith~ function should be */ -/* called, such that information about the failure is stored in */ -/* the context. The desired exit code is given as an argument, as */ -/* well as the name of the function and an error message. If the */ -/* message is ~NULL~, then the default message obtained by */ -/* ~qmckl_string_of_error~ is used. The return code of the function is */ -/* the desired return code. */ -/* Upon failure, a ~QMCKL_NULL_CONTEXT~ is returned. */ - - -qmckl_exit_code -qmckl_failwith(qmckl_context context, - const qmckl_exit_code exit_code, - const char* function, - const char* message) ; -/* /home/evgeny/qmckl/src/qmckl_blas_func.h */ -/* ~qmckl_dgemm~ */ - -/* Matrix multiplication with a BLAS interface: */ - -/* \[ */ -/* C_{ij} = \beta C_{ij} + \alpha \sum_{k} A_{ik} \cdot B_{kj} */ -/* \] */ - -/* # TODO: Add description about the external library dependence. */ - -/* #+NAME: qmckl_dgemm_args */ -/* | Variable | Type | In/Out | Description | */ -/* |-----------+-----------------+--------+---------------------------------------| */ -/* | ~context~ | ~qmckl_context~ | in | Global state | */ -/* | ~TransA~ | ~char~ | in | 'T' is transposed | */ -/* | ~TransB~ | ~char~ | in | 'T' is transposed | */ -/* | ~m~ | ~int64_t~ | in | Number of rows of the input matrix | */ -/* | ~n~ | ~int64_t~ | in | Number of columns of the input matrix | */ -/* | ~k~ | ~int64_t~ | in | Number of columns of the input matrix | */ -/* | ~alpha~ | ~double~ | in | \alpha | */ -/* | ~A~ | ~double[][lda]~ | in | Array containing the matrix $A$ | */ -/* | ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ | */ -/* | ~B~ | ~double[][ldb]~ | in | Array containing the matrix $B$ | */ -/* | ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ | */ -/* | ~beta~ | ~double~ | in | \beta | */ -/* | ~C~ | ~double[][ldc]~ | out | Array containing the matrix $C$ | */ -/* | ~ldc~ | ~int64_t~ | in | Leading dimension of array ~C~ | */ - -/* Requirements: */ - -/* - ~context~ is not ~QMCKL_NULL_CONTEXT~ */ -/* - ~m > 0~ */ -/* - ~n > 0~ */ -/* - ~k > 0~ */ -/* - ~lda >= m~ */ -/* - ~ldb >= n~ */ -/* - ~ldc >= n~ */ -/* - ~A~ is allocated with at least $m \times k \times 8$ bytes */ -/* - ~B~ is allocated with at least $k \times n \times 8$ bytes */ -/* - ~C~ is allocated with at least $m \times n \times 8$ bytes */ - -/* #+CALL: generate_c_header(table=qmckl_dgemm_args,rettyp="qmckl_exit_code",fname="qmckl_dgemm") */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_dgemm ( - const qmckl_context context, - const char TransA, - const char TransB, - const int64_t m, - const int64_t n, - const int64_t k, - const double alpha, - const double* A, - const int64_t lda, - const double* B, - const int64_t ldb, - const double beta, - double* const C, - const int64_t ldc ); - -/* ~qmckl_adjugate~ */ - -/* Given a matrix $\mathbf{A}$, the adjugate matrix */ -/* $\text{adj}(\mathbf{A})$ is the transpose of the cofactors matrix */ -/* of $\mathbf{A}$. */ - -/* \[ */ -/* \mathbf{B} = \text{adj}(\mathbf{A}) = \text{det}(\mathbf{A}) \, \mathbf{A}^{-1} */ -/* \] */ - -/* See also: https://en.wikipedia.org/wiki/Adjugate_matrix */ - -/* #+NAME: qmckl_adjugate_args */ -/* | Variable | Type | In/Out | Description | */ -/* |-----------+-----------------+--------+------------------------------------------------| */ -/* | ~context~ | ~qmckl_context~ | in | Global state | */ -/* | ~n~ | ~int64_t~ | in | Number of rows and columns of the input matrix | */ -/* | ~A~ | ~double[][lda]~ | in | Array containing the $n \times n$ matrix $A$ | */ -/* | ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ | */ -/* | ~B~ | ~double[][ldb]~ | out | Adjugate of $A$ | */ -/* | ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ | */ -/* | ~det_l~ | ~double~ | inout | determinant of $A$ | */ - -/* Requirements: */ - -/* - ~context~ is not ~QMCKL_NULL_CONTEXT~ */ -/* - ~n > 0~ */ -/* - ~lda >= m~ */ -/* - ~A~ is allocated with at least $m \times m \times 8$ bytes */ -/* - ~ldb >= m~ */ -/* - ~B~ is allocated with at least $m \times m \times 8$ bytes */ - -/* #+CALL: generate_c_header(table=qmckl_adjugate_args,rettyp="qmckl_exit_code",fname="qmckl_adjugate") */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_adjugate ( - const qmckl_context context, - const int64_t n, - const double* A, - const int64_t lda, - double* const B, - const int64_t ldb, - double* det_l ); -/* /home/evgeny/qmckl/src/qmckl_numprec_func.h */ -/* Precision */ -/* ~qmckl_context_set_numprec_precision~ modifies the parameter for the */ -/* numerical precision in the context. */ - -/* # Header */ - -qmckl_exit_code qmckl_set_numprec_precision(const qmckl_context context, const int precision); - - - -/* ~qmckl_get_numprec_precision~ returns the value of the numerical precision in the context. */ - - -int32_t qmckl_get_numprec_precision(const qmckl_context context); - -/* Range */ - -/* ~qmckl_set_numprec_range~ modifies the parameter for the numerical */ -/* range in a given context. */ - -/* # Header */ - -qmckl_exit_code qmckl_set_numprec_range(const qmckl_context context, const int range); - - - -/* ~qmckl_get_numprec_range~ returns the value of the numerical range in the context. */ - - -int32_t qmckl_get_numprec_get_range(const qmckl_context context); - -/* Helper functions */ - -/* ~qmckl_get_numprec_epsilon~ returns $\epsilon = 2^{1-n}$ where ~n~ is the precision. */ -/* We need to remove the sign bit from the precision. */ - - -double qmckl_get_numprec_epsilon(const qmckl_context context); -/* /home/evgeny/qmckl/src/qmckl_point_func.h */ -/* Number of points */ - - -qmckl_exit_code qmckl_get_point_num (const qmckl_context context, int64_t* const num); - -/* Point coordinates */ - - -qmckl_exit_code qmckl_get_point(const qmckl_context context, - const char transp, - double* const coord, - const int64_t size_max); - -/* Initialization functions */ - -/* When the data is set in the context, if the arrays are large */ -/* enough, we overwrite the data contained in them. */ - -/* To set the data relative to the points in the context, one of the */ -/* following functions need to be called. */ - - -qmckl_exit_code qmckl_set_point (qmckl_context context, - const char transp, - const double* coord, - const int64_t num); -/* /home/evgeny/qmckl/src/qmckl_nucleus_func.h */ -qmckl_exit_code -qmckl_get_nucleus_num(const qmckl_context context, - int64_t* const num); - -qmckl_exit_code -qmckl_get_nucleus_charge(const qmckl_context context, - double* const charge, - const int64_t size_max); - -qmckl_exit_code -qmckl_get_nucleus_rescale_factor(const qmckl_context context, - double* const rescale_factor_kappa); - -qmckl_exit_code -qmckl_get_nucleus_coord(const qmckl_context context, - const char transp, - double* const coord, - const int64_t size_max); - - - -/* When all the data relative to nuclei have been set, the following */ -/* function returns ~true~. */ - - -bool qmckl_nucleus_provided (const qmckl_context context); - - - -/* To set the data relative to the nuclei in the context, the */ -/* following functions need to be called. */ - - -qmckl_exit_code -qmckl_set_nucleus_num(qmckl_context context, - const int64_t num); - -qmckl_exit_code -qmckl_set_nucleus_charge(qmckl_context context, - const double* charge, - const int64_t size_max); - -qmckl_exit_code -qmckl_set_nucleus_coord(qmckl_context context, - const char transp, - const double* coord, - const int64_t size_max); - -qmckl_exit_code -qmckl_set_nucleus_rescale_factor(qmckl_context context, - const double kappa); - -/* Get */ - - -qmckl_exit_code -qmckl_get_nucleus_nn_distance(qmckl_context context, - double* distance, - const int64_t size_max); - -/* Get */ - - -qmckl_exit_code -qmckl_get_nucleus_nn_distance_rescaled(qmckl_context context, - double* distance_rescaled, - const int64_t size_max); - -/* Get */ - - -qmckl_exit_code qmckl_get_nucleus_repulsion(qmckl_context context, double* const energy); -/* /home/evgeny/qmckl/src/qmckl_electron_func.h */ -bool qmckl_electron_provided (const qmckl_context context); - -/* Number of electrons */ - - -qmckl_exit_code qmckl_get_electron_num (const qmckl_context context, int64_t* const num); -qmckl_exit_code qmckl_get_electron_up_num (const qmckl_context context, int64_t* const up_num); -qmckl_exit_code qmckl_get_electron_down_num (const qmckl_context context, int64_t* const down_num); - -/* Number of walkers */ - -/* A walker is a set of electron coordinates that are arguments of */ -/* the wave function. ~walk_num~ is the number of walkers. */ - - -qmckl_exit_code qmckl_get_electron_walk_num (const qmckl_context context, int64_t* const walk_num); - -/* Scaling factors Kappa */ - - -qmckl_exit_code qmckl_get_electron_rescale_factor_ee (const qmckl_context context, double* const rescale_factor_kappa_ee); -qmckl_exit_code qmckl_get_electron_rescale_factor_en (const qmckl_context context, double* const rescale_factor_kappa_en); - -/* Electron coordinates */ - -/* Returns the current electron coordinates. The pointer is assumed */ -/* to point on a memory block of size ~size_max~ \ge ~3 * elec_num * walk_num~. */ -/* The order of the indices is: */ - -/* | | Normal | Transposed | */ -/* |---------+--------------------------+--------------------------| */ -/* | C | ~[walk_num*elec_num][3]~ | ~[3][walk_num*elec_num]~ | */ -/* | Fortran | ~(3,walk_num*elec_num)~ | ~(walk_num*elec_num, 3)~ | */ - - - -qmckl_exit_code -qmckl_get_electron_coord (const qmckl_context context, - const char transp, - double* const coord, - const int64_t size_max); - -/* Initialization functions */ - -/* To set the data relative to the electrons in the context, the */ -/* following functions need to be called. When the data structure is */ -/* initialized, the internal ~coord_new~ and ~coord_old~ arrays are */ -/* both allocated. */ - - -qmckl_exit_code qmckl_set_electron_num (qmckl_context context, const int64_t up_num, const int64_t down_num); -qmckl_exit_code qmckl_set_electron_walk_num (qmckl_context context, const int64_t walk_num); -qmckl_exit_code qmckl_set_electron_coord (qmckl_context context, const char transp, const double* coord, const int64_t size_max); - -qmckl_exit_code qmckl_set_electron_rescale_factor_ee (qmckl_context context, const double kappa_ee); -qmckl_exit_code qmckl_set_electron_rescale_factor_en (qmckl_context context, const double kappa_en); - -/* Get */ - - -qmckl_exit_code qmckl_get_electron_ee_distance(qmckl_context context, double* const distance); - -/* Get */ - - -qmckl_exit_code qmckl_get_electron_ee_distance_rescaled(qmckl_context context, double* const distance_rescaled); - -/* Get */ - - -qmckl_exit_code qmckl_get_electron_ee_distance_rescaled_deriv_e(qmckl_context context, double* const distance_rescaled_deriv_e); - -/* Get */ - - -qmckl_exit_code qmckl_get_electron_ee_potential(qmckl_context context, double* const ee_pot); - - - -/* #+CALL: generate_c_header(table=qmckl_ee_potential_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_compute_ee_potential ( - const qmckl_context context, - const int64_t elec_num, - const int64_t walk_num, - const double* ee_distance, - double* const ee_pot ); - -/* Get */ - - -qmckl_exit_code qmckl_get_electron_en_distance(qmckl_context context, double* distance); - -/* Get */ - - -qmckl_exit_code qmckl_get_electron_en_distance_rescaled(qmckl_context context, double* distance_rescaled); - -/* Get */ - - -qmckl_exit_code qmckl_get_electron_en_distance_rescaled_deriv_e(qmckl_context context, double* distance_rescaled_deriv_e); - -/* Get */ - - -qmckl_exit_code qmckl_get_electron_en_potential(qmckl_context context, double* const en_pot); - - - -/* #+CALL: generate_c_header(table=qmckl_en_potential_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_compute_en_potential ( - const qmckl_context context, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t walk_num, - const double* charge, - const double* en_distance, - double* const en_pot ); -/* /home/evgeny/qmckl/src/qmckl_distance_func.h */ -/* ~qmckl_distance_sq~ */ -/* :PROPERTIES: */ -/* :Name: qmckl_distance_sq */ -/* :CRetType: qmckl_exit_code */ -/* :FRetType: qmckl_exit_code */ -/* :END: */ - -/* ~qmckl_distance_sq~ computes the matrix of the squared distances */ -/* between all pairs of points in two sets, one point within each set: */ - -/* \[ */ -/* C_{ij} = \sum_{k=1}^3 (A_{k,i}-B_{k,j})^2 */ -/* \] */ - -/* #+NAME: qmckl_distance_sq_args */ -/* | Variable | Type | In/Out | Description | */ -/* |-----------+------------------+--------+-----------------------------------------------| */ -/* | ~context~ | ~qmckl_context~ | in | Global state | */ -/* | ~transa~ | ~char~ | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed | */ -/* | ~transb~ | ~char~ | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed | */ -/* | ~m~ | ~int64_t~ | in | Number of points in the first set | */ -/* | ~n~ | ~int64_t~ | in | Number of points in the second set | */ -/* | ~A~ | ~double[][lda]~ | in | Array containing the $m \times 3$ matrix $A$ | */ -/* | ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ | */ -/* | ~B~ | ~double[][ldb]~ | in | Array containing the $n \times 3$ matrix $B$ | */ -/* | ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ | */ -/* | ~C~ | ~double[n][ldc]~ | out | Array containing the $m \times n$ matrix $C$ | */ -/* | ~ldc~ | ~int64_t~ | in | Leading dimension of array ~C~ | */ - -/* Requirements: */ - -/* - ~context~ is not ~QMCKL_NULL_CONTEXT~ */ -/* - ~m > 0~ */ -/* - ~n > 0~ */ -/* - ~lda >= 3~ if ~transa == 'N'~ */ -/* - ~lda >= m~ if ~transa == 'T'~ */ -/* - ~ldb >= 3~ if ~transb == 'N'~ */ -/* - ~ldb >= n~ if ~transb == 'T'~ */ -/* - ~ldc >= m~ */ -/* - ~A~ is allocated with at least $3 \times m \times 8$ bytes */ -/* - ~B~ is allocated with at least $3 \times n \times 8$ bytes */ -/* - ~C~ is allocated with at least $m \times n \times 8$ bytes */ - -/* #+CALL: generate_c_header(table=qmckl_distance_sq_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_distance_sq ( - const qmckl_context context, - const char transa, - const char transb, - const int64_t m, - const int64_t n, - const double* A, - const int64_t lda, - const double* B, - const int64_t ldb, - double* const C, - const int64_t ldc ); - -/* C header */ - -/* #+CALL: generate_c_header(table=qmckl_distance_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_distance ( - const qmckl_context context, - const char transa, - const char transb, - const int64_t m, - const int64_t n, - const double* A, - const int64_t lda, - const double* B, - const int64_t ldb, - double* const C, - const int64_t ldc ); - -/* C header */ - -/* #+CALL: generate_c_header(table=qmckl_distance_rescaled_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_distance_rescaled ( - const qmckl_context context, - const char transa, - const char transb, - const int64_t m, - const int64_t n, - const double* A, - const int64_t lda, - const double* B, - const int64_t ldb, - double* const C, - const int64_t ldc, - const double rescale_factor_kappa ); - -/* ~qmckl_distance_rescaled_deriv_e~ */ -/* :PROPERTIES: */ -/* :Name: qmckl_distance_rescaled_deriv_e */ -/* :CRetType: qmckl_exit_code */ -/* :FRetType: qmckl_exit_code */ -/* :END: */ - -/* ~qmckl_distance_rescaled_deriv_e~ computes the matrix of the gradient and laplacian of the */ -/* rescaled distance with respect to the electron coordinates. The derivative is a rank 3 tensor. */ -/* The first dimension has a dimension of 4 of which the first three coordinates */ -/* contains the gradient vector and the last index is the laplacian. */ - - -/* \[ */ -/* C_{ij} = \left( 1 - \exp{-\kappa C_{ij}}\right)/\kappa */ -/* \] */ - -/* Here the gradient is defined as follows: */ - -/* \[ */ -/* \nabla (C_{ij}(\mathbf{r}_{ee})) = \left(\frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta x},\frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta y},\frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta z} \right) */ -/* \] */ -/* and the laplacian is defined as follows: */ - -/* \[ */ -/* \triangle (C_{ij}(r_{ee})) = \frac{\delta^2}{\delta x^2} + \frac{\delta^2}{\delta y^2} + \frac{\delta^2}{\delta z^2} */ -/* \] */ - -/* Using the above three formulae, the expression for the gradient and laplacian is */ -/* as follows: */ - -/* \[ */ -/* \frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta x} = \frac{|(x_i - x_j)|}{r_{ij}} (1 - \kappa R_{ij}) */ -/* \] */ - -/* \[ */ -/* \frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta y} = \frac{|(y_i - y_j)|}{r_{ij}} (1 - \kappa R_{ij}) */ -/* \] */ - -/* \[ */ -/* \frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta z} = \frac{|(z_i - z_j)|}{r_{ij}} (1 - \kappa R_{ij}) */ -/* \] */ - -/* \[ */ -/* \Delta(C_{ij}(r_{ee}) = \left[ \frac{2}{r_{ij}} - \kappa \right] (1-\kappa R_{ij}) */ -/* \] */ - -/* If the input array is normal (~'N'~), the xyz coordinates are in */ -/* the leading dimension: ~[n][3]~ in C and ~(3,n)~ in Fortran. */ - -/* #+NAME: qmckl_distance_rescaled_deriv_e_args */ -/* | Variable | Type | In/Out | Description | */ -/* |------------------------+---------------------+--------+-------------------------------------------------------| */ -/* | ~context~ | ~qmckl_context~ | in | Global state | */ -/* | ~transa~ | ~char~ | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed | */ -/* | ~transb~ | ~char~ | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed | */ -/* | ~m~ | ~int64_t~ | in | Number of points in the first set | */ -/* | ~n~ | ~int64_t~ | in | Number of points in the second set | */ -/* | ~A~ | ~double[][lda]~ | in | Array containing the $m \times 3$ matrix $A$ | */ -/* | ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ | */ -/* | ~B~ | ~double[][ldb]~ | in | Array containing the $n \times 3$ matrix $B$ | */ -/* | ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ | */ -/* | ~C~ | ~double[4][n][ldc]~ | out | Array containing the $4 \times m \times n$ matrix $C$ | */ -/* | ~ldc~ | ~int64_t~ | in | Leading dimension of array ~C~ | */ -/* | ~rescale_factor_kappa~ | ~double~ | in | Factor for calculating rescaled distances derivatives | */ - -/* Requirements: */ - -/* - ~context~ is not ~QMCKL_NULL_CONTEXT~ */ -/* - ~m > 0~ */ -/* - ~n > 0~ */ -/* - ~lda >= 3~ if ~transa == 'N'~ */ -/* - ~lda >= m~ if ~transa == 'T'~ */ -/* - ~ldb >= 3~ if ~transb == 'N'~ */ -/* - ~ldb >= n~ if ~transb == 'T'~ */ -/* - ~ldc >= m~ */ -/* - ~A~ is allocated with at least $3 \times m \times 8$ bytes */ -/* - ~B~ is allocated with at least $3 \times n \times 8$ bytes */ -/* - ~C~ is allocated with at least $4 \times m \times n \times 8$ bytes */ - -/* #+CALL: generate_c_header(table=qmckl_distance_rescaled_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_distance_rescaled_deriv_e ( - const qmckl_context context, - const char transa, - const char transb, - const int64_t m, - const int64_t n, - const double* A, - const int64_t lda, - const double* B, - const int64_t ldb, - double* const C, - const int64_t ldc, - const double rescale_factor_kappa ); -/* /home/evgeny/qmckl/src/qmckl_ao_func.h */ - - -/* To set the basis set, all the following functions need to be */ -/* called. */ - - -qmckl_exit_code -qmckl_set_ao_basis_type (qmckl_context context, - const char basis_type); - -qmckl_exit_code -qmckl_set_ao_basis_shell_num (qmckl_context context, - const int64_t shell_num); - -qmckl_exit_code -qmckl_set_ao_basis_prim_num (qmckl_context context, - const int64_t prim_num); - -qmckl_exit_code -qmckl_set_ao_basis_ao_num (qmckl_context context, - const int64_t ao_num); - -qmckl_exit_code -qmckl_set_ao_basis_nucleus_index (qmckl_context context, - const int64_t* nucleus_index, - const int64_t size_max); - -qmckl_exit_code -qmckl_set_ao_basis_nucleus_shell_num (qmckl_context context, - const int64_t* nucleus_shell_num, - const int64_t size_max); - -qmckl_exit_code -qmckl_set_ao_basis_shell_ang_mom (qmckl_context context, - const int32_t* shell_ang_mom, - const int64_t size_max); - -qmckl_exit_code -qmckl_set_ao_basis_shell_prim_num (qmckl_context context, - const int64_t* shell_prim_num, - const int64_t size_max); - -qmckl_exit_code -qmckl_set_ao_basis_shell_prim_index (qmckl_context context, - const int64_t* shell_prim_index, - const int64_t size_max); - -qmckl_exit_code -qmckl_set_ao_basis_shell_factor (qmckl_context context, - const double* shell_factor, - const int64_t size_max); - -qmckl_exit_code -qmckl_set_ao_basis_exponent (qmckl_context context, - const double* exponent, - const int64_t size_max); - -qmckl_exit_code -qmckl_set_ao_basis_coefficient (qmckl_context context, - const double* coefficient, - const int64_t size_max); - -qmckl_exit_code -qmckl_set_ao_basis_prim_factor (qmckl_context context, - const double* prim_factor, - const int64_t size_max); - -qmckl_exit_code -qmckl_set_ao_basis_ao_factor (qmckl_context context, - const double* ao_factor, - const int64_t size_max); - -qmckl_exit_code -qmckl_set_ao_basis_cartesian (qmckl_context context, - const bool cartesian); - -/* C interface */ - - -qmckl_exit_code -qmckl_get_ao_basis_type (const qmckl_context context, - char* const basis_type); - -qmckl_exit_code -qmckl_get_ao_basis_shell_num (const qmckl_context context, - int64_t* const shell_num); - -qmckl_exit_code -qmckl_get_ao_basis_prim_num (const qmckl_context context, - int64_t* const prim_num); - -qmckl_exit_code -qmckl_get_ao_basis_nucleus_shell_num (const qmckl_context context, - int64_t* const nucleus_shell_num, - const int64_t size_max); - -qmckl_exit_code -qmckl_get_ao_basis_nucleus_index (const qmckl_context context, - int64_t* const nucleus_index, - const int64_t size_max); - -qmckl_exit_code -qmckl_get_ao_basis_shell_ang_mom (const qmckl_context context, - int32_t* const shell_ang_mom, - const int64_t size_max); - -qmckl_exit_code -qmckl_get_ao_basis_shell_prim_num (const qmckl_context context, - int64_t* const shell_prim_num, - const int64_t size_max); - -qmckl_exit_code -qmckl_get_ao_basis_shell_prim_index (const qmckl_context context, - int64_t* const shell_prim_index, - const int64_t size_max); - -qmckl_exit_code -qmckl_get_ao_basis_shell_factor (const qmckl_context context, - double* const shell_factor, - const int64_t size_max); - -qmckl_exit_code -qmckl_get_ao_basis_exponent (const qmckl_context context, - double* const exponent, - const int64_t size_max); - -qmckl_exit_code -qmckl_get_ao_basis_coefficient (const qmckl_context context, - double* const coefficient, - const int64_t size_max); - -qmckl_exit_code -qmckl_get_ao_basis_prim_factor (const qmckl_context context, - double* const prim_factor, - const int64_t size_max); - -qmckl_exit_code -qmckl_get_ao_basis_ao_num (const qmckl_context context, - int64_t* const ao_num); - -qmckl_exit_code -qmckl_get_ao_basis_ao_factor (const qmckl_context context, - double* const ao_factor, - const int64_t size_max); - - - - -/* When all the data for the AOs have been provided, the following */ -/* function returns ~true~. */ - - -bool qmckl_ao_basis_provided (const qmckl_context context); - -/* Access functions */ - - -qmckl_exit_code -qmckl_get_ao_basis_primitive_vgl (qmckl_context context, - double* const primitive_vgl, - const int64_t size_max); - -qmckl_exit_code -qmckl_get_ao_basis_shell_vgl (qmckl_context context, - double* const shell_vgl, - const int64_t size_max); - -qmckl_exit_code -qmckl_get_ao_basis_ao_vgl (qmckl_context context, - double* const ao_vgl, - const int64_t size_max); - - - -/* Uses the give array to compute the VGL. */ - - -qmckl_exit_code -qmckl_get_ao_basis_ao_vgl_inplace (qmckl_context context, - double* const ao_vgl, - const int64_t size_max); - -qmckl_exit_code -qmckl_ao_gaussian_vgl(const qmckl_context context, - const double *X, - const double *R, - const int64_t *n, - const int64_t *A, - const double *VGL, - const int64_t ldv); - -/* Computation of primitives */ -/* :PROPERTIES: */ -/* :Name: qmckl_compute_ao_basis_primitive_gaussian_vgl */ -/* :CRetType: qmckl_exit_code */ -/* :FRetType: qmckl_exit_code */ -/* :END: */ - -/* #+NAME: qmckl_ao_basis_primitive_gaussian_vgl_args */ -/* | Variable | Type | In/Out | Description | */ -/* |----------------------+----------------------------------+--------+--------------------------------------------------| */ -/* | ~context~ | ~qmckl_context~ | in | Global state | */ -/* | ~prim_num~ | ~int64_t~ | in | Number of primitives | */ -/* | ~point_num~ | ~int64_t~ | in | Number of points considered | */ -/* | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | */ -/* | ~nucleus_prim_index~ | ~int64_t[nucl_num]~ | in | Index of the 1st primitive of each nucleus | */ -/* | ~coord~ | ~double[3][point_num]~ | in | Coordinates | */ -/* | ~nucl_coord~ | ~double[3][nucl_num]~ | in | Nuclear coordinates | */ -/* | ~expo~ | ~double[prim_num]~ | in | Exponents of the primitives | */ -/* | ~primitive_vgl~ | ~double[point_num][5][prim_num]~ | out | Value, gradients and Laplacian of the primitives | */ - -/* #+CALL: generate_c_header(table=qmckl_ao_basis_primitive_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_basis_primitive_gaussian_vgl")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_compute_ao_basis_primitive_gaussian_vgl ( - const qmckl_context context, - const int64_t prim_num, - const int64_t point_num, - const int64_t nucl_num, - const int64_t* nucleus_prim_index, - const double* coord, - const double* nucl_coord, - const double* expo, - double* const primitive_vgl ); - -/* Computation of shells */ -/* :PROPERTIES: */ -/* :Name: qmckl_compute_ao_basis_shell_gaussian_vgl */ -/* :CRetType: qmckl_exit_code */ -/* :FRetType: qmckl_exit_code */ -/* :END: */ - -/* #+NAME: qmckl_ao_basis_shell_gaussian_vgl_args */ -/* | Variable | Type | In/Out | Description | */ -/* |---------------------+-----------------------------------+--------+----------------------------------------------| */ -/* | ~context~ | ~qmckl_context~ | in | Global state | */ -/* | ~prim_num~ | ~int64_t~ | in | Number of primitives | */ -/* | ~shell_num~ | ~int64_t~ | in | Number of shells | */ -/* | ~point_num~ | ~int64_t~ | in | Number of points | */ -/* | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | */ -/* | ~nucleus_shell_num~ | ~int64_t[nucl_num]~ | in | Number of shells for each nucleus | */ -/* | ~nucleus_index~ | ~int64_t[nucl_num]~ | in | Index of the 1st shell of each nucleus | */ -/* | ~nucleus_range~ | ~double[nucl_num]~ | in | Range of the nucleus | */ -/* | ~shell_prim_index~ | ~int64_t[shell_num]~ | in | Index of the 1st primitive of each shell | */ -/* | ~shell_prim_num~ | ~int64_t[shell_num]~ | in | Number of primitives per shell | */ -/* | ~coord~ | ~double[3][point_num]~ | in | Coordinates | */ -/* | ~nucl_coord~ | ~double[3][nucl_num]~ | in | Nuclear coordinates | */ -/* | ~expo~ | ~double[prim_num]~ | in | Exponents of the primitives | */ -/* | ~coef_normalized~ | ~double[prim_num]~ | in | Coefficients of the primitives | */ -/* | ~shell_vgl~ | ~double[point_num][5][shell_num]~ | out | Value, gradients and Laplacian of the shells | */ - -/* #+CALL: generate_c_header(table=qmckl_ao_basis_shell_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_basis_shell_gaussian_vgl")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_compute_ao_basis_shell_gaussian_vgl ( - const qmckl_context context, - const int64_t prim_num, - const int64_t shell_num, - const int64_t point_num, - const int64_t nucl_num, - const int64_t* nucleus_shell_num, - const int64_t* nucleus_index, - const double* nucleus_range, - const int64_t* shell_prim_index, - const int64_t* shell_prim_num, - const double* coord, - const double* nucl_coord, - const double* expo, - const double* coef_normalized, - double* const shell_vgl ); - -/* General functions for Powers of $x-X_i$ */ -/* :PROPERTIES: */ -/* :Name: qmckl_ao_power */ -/* :CRetType: qmckl_exit_code */ -/* :FRetType: qmckl_exit_code */ -/* :END: */ - -/* The ~qmckl_ao_power~ function computes all the powers of the ~n~ */ -/* input data up to the given maximum value given in input for each of */ -/* the $n$ points: */ - -/* \[ P_{ik} = X_i^k \] */ - -/* #+NAME: qmckl_ao_power_args */ -/* | Variable | Type | In/Out | Description | */ -/* |-----------+-----------------+--------+---------------------------------------------------| */ -/* | ~context~ | ~qmckl_context~ | in | Global state | */ -/* | ~n~ | int64_t | in | Number of values | */ -/* | ~X~ | double[n] | in | Array containing the input values | */ -/* | ~LMAX~ | int32_t[n] | in | Array containing the maximum power for each value | */ -/* | ~P~ | double[n][ldp] | out | Array containing all the powers of ~X~ | */ -/* | ~ldp~ | int64_t | in | Leading dimension of array ~P~ | */ - -/* Requirements: */ - -/* - ~context~ is not ~QMCKL_NULL_CONTEXT~ */ -/* - ~n~ > 0 */ -/* - ~X~ is allocated with at least $n \times 8$ bytes */ -/* - ~LMAX~ is allocated with at least $n \times 4$ bytes */ -/* - ~P~ is allocated with at least $n \times \max_i \text{LMAX}_i \times 8$ bytes */ -/* - ~LDP~ >= $\max_i$ ~LMAX[i]~ */ - -/* #+CALL: generate_c_header(table=qmckl_ao_power_args,rettyp=get_value("CRetType"),fname="qmckl_ao_power") */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_ao_power ( - const qmckl_context context, - const int64_t n, - const double* X, - const int32_t* LMAX, - double* const P, - const int64_t ldp ); - -/* General functions for Value, Gradient and Laplacian of a polynomial */ -/* :PROPERTIES: */ -/* :Name: qmckl_ao_polynomial_vgl */ -/* :CRetType: qmckl_exit_code */ -/* :FRetType: qmckl_exit_code */ -/* :END: */ - -/* A polynomial is centered on a nucleus $\mathbf{R}_i$ */ - -/* \[ */ -/* P_l(\mathbf{r},\mathbf{R}_i) = (x-X_i)^a (y-Y_i)^b (z-Z_i)^c */ -/* \] */ - -/* The gradients with respect to electron coordinates are */ - -/* \begin{eqnarray*} */ -/* \frac{\partial }{\partial x} P_l\left(\mathbf{r},\mathbf{R}_i \right) & */ -/* = & a (x-X_i)^{a-1} (y-Y_i)^b (z-Z_i)^c \\ */ -/* \frac{\partial }{\partial y} P_l\left(\mathbf{r},\mathbf{R}_i \right) & */ -/* = & b (x-X_i)^a (y-Y_i)^{b-1} (z-Z_i)^c \\ */ -/* \frac{\partial }{\partial z} P_l\left(\mathbf{r},\mathbf{R}_i \right) & */ -/* = & c (x-X_i)^a (y-Y_i)^b (z-Z_i)^{c-1} \\ */ -/* \end{eqnarray*} */ - -/* and the Laplacian is */ - -/* \begin{eqnarray*} */ -/* \left( \frac{\partial }{\partial x^2} + */ -/* \frac{\partial }{\partial y^2} + */ -/* \frac{\partial }{\partial z^2} \right) P_l */ -/* \left(\mathbf{r},\mathbf{R}_i \right) & = & */ -/* a(a-1) (x-X_i)^{a-2} (y-Y_i)^b (z-Z_i)^c + \\ */ -/* && b(b-1) (x-X_i)^a (y-Y_i)^{b-1} (z-Z_i)^c + \\ */ -/* && c(c-1) (x-X_i)^a (y-Y_i)^b (z-Z_i)^{c-1}. */ -/* \end{eqnarray*} */ - -/* ~qmckl_ao_polynomial_vgl~ computes the values, gradients and */ -/* Laplacians at a given point in space, of all polynomials with an */ -/* angular momentum up to ~lmax~. */ - -/* #+NAME: qmckl_ao_polynomial_vgl_args */ -/* | Variable | Type | In/Out | Description | */ -/* |-----------+-------------------+--------+------------------------------------------------------| */ -/* | ~context~ | ~qmckl_context~ | in | Global state | */ -/* | ~X~ | ~double[3]~ | in | Array containing the coordinates of the points | */ -/* | ~R~ | ~double[3]~ | in | Array containing the x,y,z coordinates of the center | */ -/* | ~lmax~ | ~int32_t~ | in | Maximum angular momentum | */ -/* | ~n~ | ~int64_t~ | inout | Number of computed polynomials | */ -/* | ~L~ | ~int32_t[n][ldl]~ | out | Contains a,b,c for all ~n~ results | */ -/* | ~ldl~ | ~int64_t~ | in | Leading dimension of ~L~ | */ -/* | ~VGL~ | ~double[n][ldv]~ | out | Value, gradients and Laplacian of the polynomials | */ -/* | ~ldv~ | ~int64_t~ | in | Leading dimension of array ~VGL~ | */ - -/* Requirements: */ - -/* - ~context~ \ne ~QMCKL_NULL_CONTEXT~ */ -/* - ~n~ > 0 */ -/* - ~lmax~ >= 0 */ -/* - ~ldl~ >= 3 */ -/* - ~ldv~ >= 5 */ -/* - ~X~ is allocated with at least $3 \times 8$ bytes */ -/* - ~R~ is allocated with at least $3 \times 8$ bytes */ -/* - ~n~ >= ~(lmax+1)(lmax+2)(lmax+3)/6~ */ -/* - ~L~ is allocated with at least $3 \times n \times 4$ bytes */ -/* - ~VGL~ is allocated with at least $5 \times n \times 8$ bytes */ -/* - On output, ~n~ should be equal to ~(lmax+1)(lmax+2)(lmax+3)/6~ */ -/* - On output, the powers are given in the following order (l=a+b+c): */ -/* - Increasing values of ~l~ */ -/* - Within a given value of ~l~, alphabetical order of the */ -/* string made by a*"x" + b*"y" + c*"z" (in Python notation). */ -/* For example, with a=0, b=2 and c=1 the string is "yyz" */ - -/* #+CALL: generate_c_header(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_ao_polynomial_vgl ( - const qmckl_context context, - const double* X, - const double* R, - const int32_t lmax, - int64_t* n, - int32_t* const L, - const int64_t ldl, - double* const VGL, - const int64_t ldv ); - - - -/* #+CALL: generate_c_header(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_vgl_doc") */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_ao_polynomial_vgl_doc ( - const qmckl_context context, - const double* X, - const double* R, - const int32_t lmax, - int64_t* n, - int32_t* const L, - const int64_t ldl, - double* const VGL, - const int64_t ldv ); - - - -/* #+CALL: generate_c_header(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_transp_vgl") */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_ao_polynomial_transp_vgl ( - const qmckl_context context, - const double* X, - const double* R, - const int32_t lmax, - int64_t* n, - int32_t* const L, - const int64_t ldl, - double* const VGL, - const int64_t ldv ); - - - -/* #+CALL: generate_c_header(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_transp_vgl_doc") */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_ao_polynomial_transp_vgl_doc ( - const qmckl_context context, - const double* X, - const double* R, - const int32_t lmax, - int64_t* n, - int32_t* const L, - const int64_t ldl, - double* const VGL, - const int64_t ldv ); - - - -/* #+CALL: generate_c_header(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_transp_vgl_hpc") */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_ao_polynomial_transp_vgl_hpc ( - const qmckl_context context, - const double* X, - const double* R, - const int32_t lmax, - int64_t* n, - int32_t* const L, - const int64_t ldl, - double* const VGL, - const int64_t ldv ); -/* /home/evgeny/qmckl/src/qmckl_mo_func.h */ -/* Access functions */ - - -qmckl_exit_code -qmckl_get_mo_basis_mo_num (const qmckl_context context, - int64_t* mo_num); - -qmckl_exit_code -qmckl_get_mo_basis_coefficient (const qmckl_context context, - double* const coefficient, - const int64_t size_max); - - - -/* When all the data for the AOs have been provided, the following */ -/* function returns ~true~. */ - - -bool qmckl_mo_basis_provided (const qmckl_context context); - -/* Initialization functions */ - -/* To set the basis set, all the following functions need to be */ -/* called. */ - - -qmckl_exit_code qmckl_set_mo_basis_mo_num (qmckl_context context, const int64_t mo_num); -qmckl_exit_code qmckl_set_mo_basis_coefficient (qmckl_context context, const double * coefficient); - -/* Get */ - - -qmckl_exit_code qmckl_get_mo_basis_vgl(qmckl_context context, double* const mo_vgl); - - - -/* #+CALL: generate_c_header(table=qmckl_mo_basis_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_vgl")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_compute_mo_basis_vgl ( - const qmckl_context context, - const int64_t ao_num, - const int64_t mo_num, - const int64_t point_num, - const double* coef_normalized, - const double* ao_vgl, - double* const mo_vgl ); -/* /home/evgeny/qmckl/src/qmckl_determinant_func.h */ - - -/* When all the data for the slater determinants have been provided, the following */ -/* function returns ~true~. */ - - -bool qmckl_determinant_provided (const qmckl_context context); - -/* Initialization functions */ - -/* To set the basis set, all the following functions need to be */ -/* called. */ - - -qmckl_exit_code qmckl_set_determinant_type (const qmckl_context context, const char t); -qmckl_exit_code qmckl_set_determinant_walk_num (const qmckl_context context, const int64_t walk_num); -qmckl_exit_code qmckl_set_determinant_det_num_alpha (const qmckl_context context, const int64_t det_num_alpha); -qmckl_exit_code qmckl_set_determinant_det_num_beta (const qmckl_context context, const int64_t det_num_beta); -qmckl_exit_code qmckl_set_determinant_mo_index_alpha (const qmckl_context context, const int64_t* mo_index_alpha); -qmckl_exit_code qmckl_set_determinant_mo_index_beta (const qmckl_context context, const int64_t* mo_index_beta); - -/* Get */ - - -qmckl_exit_code qmckl_get_det_vgl_alpha(qmckl_context context, double* const det_vgl_alpha); -qmckl_exit_code qmckl_get_det_vgl_beta(qmckl_context context, double* const det_vgl_beta); - - - -/* #+CALL: generate_c_header(table=qmckl_compute_det_vgl_alpha_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl_alpha")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_compute_det_vgl_alpha ( - const qmckl_context context, - const int64_t det_num_alpha, - const int64_t walk_num, - const int64_t alpha_num, - const int64_t beta_num, - const int64_t elec_num, - const int64_t* mo_index_alpha, - const int64_t mo_num, - const double* mo_vgl, - double* const det_vgl_alpha ); - - - -/* #+CALL: generate_c_header(table=qmckl_compute_det_vgl_beta_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl_beta")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_compute_det_vgl_beta ( - const qmckl_context context, - const int64_t det_num_beta, - const int64_t walk_num, - const int64_t alpha_num, - const int64_t beta_num, - const int64_t elec_num, - const int64_t* mo_index_beta, - const int64_t mo_num, - const double* mo_vgl, - double* const det_vgl_beta ); - -/* Get */ - - -qmckl_exit_code qmckl_get_det_inv_matrix_alpha(qmckl_context context, double* const det_inv_matrix_alpha); -qmckl_exit_code qmckl_get_det_inv_matrix_beta(qmckl_context context, double* const det_inv_matrix_beta); -qmckl_exit_code qmckl_get_det_adj_matrix_alpha(qmckl_context context, double* const det_adj_matrix_alpha); -qmckl_exit_code qmckl_get_det_adj_matrix_beta(qmckl_context context, double* const det_adj_matrix_beta); -qmckl_exit_code qmckl_get_det_alpha(qmckl_context context, double* const det_adj_matrix_alpha); -qmckl_exit_code qmckl_get_det_beta(qmckl_context context, double* const det_adj_matrix_beta); - - - -/* #+CALL: generate_c_header(table=qmckl_det_inv_matrix_alpha_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_inv_matrix_alpha")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_compute_det_inv_matrix_alpha ( - const qmckl_context context, - const int64_t det_num_alpha, - const int64_t walk_num, - const int64_t alpha_num, - const double* det_vgl_alpha, - double* const det_value_alpha, - double* const det_adj_matrix_alpha, - double* const det_inv_matrix_alpha ); - - - -/* #+CALL: generate_c_header(table=qmckl_det_inv_matrix_beta_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_inv_matrix_beta")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_compute_det_inv_matrix_beta ( - const qmckl_context context, - const int64_t det_num_beta, - const int64_t walk_num, - const int64_t beta_num, - const double* det_vgl_beta, - double* const det_value_beta, - double* const det_adj_matrix_beta, - double* const det_inv_matrix_beta ); -/* /home/evgeny/qmckl/src/qmckl_sherman_morrison_woodbury_func.h */ -/* C header */ - -/* #+CALL: generate_c_header(table=qmckl_sherman_morrison_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_sherman_morrison( - const qmckl_context context, - const uint64_t LDS, - const uint64_t Dim, - const uint64_t N_updates, - const double* Updates, - const uint64_t* Updates_index, - const double breakdown, - double* Slater_inv, - double* determinant); - -/* C header */ - -/* #+CALL: generate_c_header(table=qmckl_woodbury_2_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_woodbury_2( - const qmckl_context context, - const uint64_t LDS, - const uint64_t Dim, - const double* Updates, - const uint64_t* Updates_index, - const double breakdown, - double* Slater_inv, - double* determinant); - -/* C header */ - -/* #+CALL: generate_c_header(table=qmckl_woodbury_3_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_woodbury_3( - const qmckl_context context, - const uint64_t LDS, - const uint64_t Dim, - const double* Updates, - const uint64_t* Updates_index, - const double breakdown, - double* Slater_inv, -double* determinant); - -/* C header */ - -/* #+CALL: generate_c_header(table=qmckl_sherman_morrison_splitting_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_sherman_morrison_splitting( - const qmckl_context context, - const uint64_t LDS, - const uint64_t Dim, - const uint64_t N_updates, - const double* Updates, - const uint64_t* Updates_index, - const double breakdown, - double* Slater_inv, - double* determinant); - -/* C header */ - -/* #+CALL: generate_c_header(table=qmckl_sherman_morrison_smw32s_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_sherman_morrison_smw32s( - const qmckl_context context, - const uint64_t LDS, - const uint64_t Dim, - const uint64_t N_updates, - const double* Updates, - const uint64_t* Updates_index, - const double breakdown, - double* Slater_inv, - double* determinant); - -/* C header */ - -/* #+CALL: generate_c_header(table=qmckl_slagel_splitting_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_slagel_splitting ( - const uint64_t LDS, - const uint64_t Dim, - const uint64_t N_updates, - const double* Updates, - const uint64_t* Updates_index, - const double breakdown, - double* Slater_inv, - double* later_updates, - uint64_t* later_index, - uint64_t* later, - double* determinant); -/* /home/evgeny/qmckl/src/qmckl_jastrow_func.h */ - - - -/* The ~uninitialized~ integer contains one bit set to one for each */ -/* initialization function which has not been called. It becomes equal */ -/* to zero after all initialization functions have been called. The */ -/* struct is then initialized and ~provided == true~. */ -/* Some values are initialized by default, and are not concerned by */ -/* this mechanism. */ - - -qmckl_exit_code qmckl_init_jastrow(qmckl_context context); - -/* Access functions */ - - -qmckl_exit_code qmckl_get_jastrow_aord_num (qmckl_context context, int64_t* const aord_num); -qmckl_exit_code qmckl_get_jastrow_bord_num (qmckl_context context, int64_t* const bord_num); -qmckl_exit_code qmckl_get_jastrow_cord_num (qmckl_context context, int64_t* const bord_num); -qmckl_exit_code qmckl_get_jastrow_type_nucl_num (qmckl_context context, int64_t* const type_nucl_num); -qmckl_exit_code qmckl_get_jastrow_type_nucl_vector (qmckl_context context, int64_t* const type_nucl_num, const int64_t size_max); -qmckl_exit_code qmckl_get_jastrow_aord_vector (qmckl_context context, double * const aord_vector, const int64_t size_max); -qmckl_exit_code qmckl_get_jastrow_bord_vector (qmckl_context context, double * const bord_vector, const int64_t size_max); -qmckl_exit_code qmckl_get_jastrow_cord_vector (qmckl_context context, double * const cord_vector, const int64_t size_max); - - - -/* Along with these core functions, calculation of the jastrow factor */ -/* requires the following additional information to be set: */ - - -/* When all the data for the AOs have been provided, the following */ -/* function returns ~true~. */ - - -bool qmckl_jastrow_provided (const qmckl_context context); - -/* Initialization functions */ - -/* To prepare for the Jastrow and its derivative, all the following functions need to be */ -/* called. */ - - -qmckl_exit_code qmckl_set_jastrow_ord_num (qmckl_context context, const int64_t aord_num, const int64_t bord_num, const int64_t cord_num); -qmckl_exit_code qmckl_set_jastrow_type_nucl_num (qmckl_context context, const int64_t type_nucl_num); -qmckl_exit_code qmckl_set_jastrow_type_nucl_vector (qmckl_context context, const int64_t* type_nucl_vector, const int64_t nucl_num); -qmckl_exit_code qmckl_set_jastrow_aord_vector (qmckl_context context, const double * aord_vector, const int64_t size_max); -qmckl_exit_code qmckl_set_jastrow_bord_vector (qmckl_context context, const double * bord_vector, const int64_t size_max); -qmckl_exit_code qmckl_set_jastrow_cord_vector (qmckl_context context, const double * cord_vector, const int64_t size_max); - -/* Get */ - -qmckl_exit_code -qmckl_get_jastrow_asymp_jasb(qmckl_context context, - double* const asymp_jasb, - const int64_t size_max); - - - -/* #+CALL: generate_c_header(table=qmckl_asymp_jasb_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_compute_asymp_jasb ( - const qmckl_context context, - const int64_t bord_num, - const double* bord_vector, - const double rescale_factor_kappa_ee, - double* const asymp_jasb ); - -/* Get */ - -qmckl_exit_code -qmckl_get_jastrow_factor_ee(qmckl_context context, - double* const factor_ee, - const int64_t size_max); - - - -/* #+CALL: generate_c_header(table=qmckl_factor_ee_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_compute_factor_ee ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t up_num, - const int64_t bord_num, - const double* bord_vector, - const double* ee_distance_rescaled, - const double* asymp_jasb, - double* const factor_ee ); - -/* Get */ - -qmckl_exit_code -qmckl_get_jastrow_factor_ee_deriv_e(qmckl_context context, - double* const factor_ee_deriv_e, - const int64_t size_max); - - - -/* #+CALL: generate_c_header(table=qmckl_factor_ee_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_compute_factor_ee_deriv_e ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t up_num, - const int64_t bord_num, - const double* bord_vector, - const double* ee_distance_rescaled, - const double* ee_distance_rescaled_deriv_e, - const double* asymp_jasb, - double* const factor_ee_deriv_e ); - -/* Get */ - -qmckl_exit_code -qmckl_get_jastrow_factor_en(qmckl_context context, - double* const factor_en, - const int64_t size_max); - - - -/* #+CALL: generate_c_header(table=qmckl_factor_en_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_compute_factor_en ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t type_nucl_num, - const int64_t* type_nucl_vector, - const int64_t aord_num, - const double* aord_vector, - const double* en_distance_rescaled, - double* const factor_en ); - -/* Get */ - -qmckl_exit_code -qmckl_get_jastrow_factor_en_deriv_e(qmckl_context context, - double* const factor_en_deriv_e, - const int64_t size_max); - - - -/* #+CALL: generate_c_header(table=qmckl_factor_en_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_compute_factor_en_deriv_e ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t type_nucl_num, - const int64_t* type_nucl_vector, - const int64_t aord_num, - const double* aord_vector, - const double* en_distance_rescaled, - const double* en_distance_rescaled_deriv_e, - double* const factor_en_deriv_e ); - -/* Get */ - - -qmckl_exit_code -qmckl_get_jastrow_een_rescaled_e(qmckl_context context, - double* const distance_rescaled, - const int64_t size_max); - - - -/* #+CALL: generate_c_header(table=qmckl_factor_een_rescaled_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_compute_een_rescaled_e ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t cord_num, - const double rescale_factor_kappa_ee, - const double* ee_distance, - double* const een_rescaled_e ); - -/* Get */ - - -qmckl_exit_code -qmckl_get_jastrow_een_rescaled_e_deriv_e(qmckl_context context, - double* const distance_rescaled, - const int64_t size_max); - - - -/* #+CALL: generate_c_header(table=qmckl_factor_een_rescaled_e_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_compute_factor_een_rescaled_e_deriv_e ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t cord_num, - const double rescale_factor_kappa_ee, - const double* coord_new, - const double* ee_distance, - const double* een_rescaled_e, - double* const een_rescaled_e_deriv_e ); - -/* Get */ - - -qmckl_exit_code -qmckl_get_jastrow_een_rescaled_n(qmckl_context context, - double* const distance_rescaled, - const int64_t size_max); - - - -/* #+CALL: generate_c_header(table=qmckl_factor_een_rescaled_n_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_compute_een_rescaled_n ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t cord_num, - const double rescale_factor_kappa_en, - const double* en_distance, - double* const een_rescaled_n ); - -/* Get */ - - -qmckl_exit_code -qmckl_get_jastrow_een_rescaled_n_deriv_e(qmckl_context context, - double* const distance_rescaled, - const int64_t size_max); - - - -/* #+CALL: generate_c_header(table=qmckl_compute_factor_een_rescaled_n_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_compute_factor_een_rescaled_n_deriv_e ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t cord_num, - const double rescale_factor_kappa_en, - const double* coord_new, - const double* coord, - const double* en_distance, - const double* een_rescaled_n, - double* const een_rescaled_n_deriv_e ); - -/* Get */ - - -qmckl_exit_code qmckl_get_jastrow_dim_cord_vect(qmckl_context context, int64_t* const dim_cord_vect); -qmckl_exit_code qmckl_get_jastrow_cord_vect_full(qmckl_context context, double* const cord_vect_full); -qmckl_exit_code qmckl_get_jastrow_lkpm_combined_index(qmckl_context context, int64_t* const lkpm_combined_index); -qmckl_exit_code qmckl_get_jastrow_tmp_c(qmckl_context context, double* const tmp_c); -qmckl_exit_code qmckl_get_jastrow_dtmp_c(qmckl_context context, double* const dtmp_c); - - - -/* #+CALL: generate_c_header(table=qmckl_factor_dim_cord_vect_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_compute_dim_cord_vect ( - const qmckl_context context, - const int64_t cord_num, - int64_t* const dim_cord_vect ); - - - -/* #+CALL: generate_c_header(table=qmckl_factor_cord_vect_full_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_compute_cord_vect_full ( - const qmckl_context context, - const int64_t nucl_num, - const int64_t dim_cord_vect, - const int64_t type_nucl_num, - const int64_t* type_nucl_vector, - const double* cord_vector, - double* const cord_vect_full ); - - - -/* #+CALL: generate_c_header(table=qmckl_factor_lkpm_combined_index_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_compute_lkpm_combined_index ( - const qmckl_context context, - const int64_t cord_num, - const int64_t dim_cord_vect, - int64_t* const lpkm_combined_index ); - - - -/* #+CALL: generate_c_header(table=qmckl_factor_tmp_c_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_compute_tmp_c ( - const qmckl_context context, - const int64_t cord_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t walk_num, - const double* een_rescaled_e, - const double* een_rescaled_n, - double* const tmp_c ); - - - -/* #+CALL: generate_c_header(table=qmckl_factor_dtmp_c_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_compute_dtmp_c ( - const qmckl_context context, - const int64_t cord_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t walk_num, - const double* een_rescaled_e_deriv_e, - const double* een_rescaled_n, - double* const dtmp_c ); - -/* Get */ - -qmckl_exit_code -qmckl_get_jastrow_factor_een(qmckl_context context, - double* const factor_een, - const int64_t size_max); - - - -/* #+CALL: generate_c_header(table=qmckl_factor_een_naive_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_compute_factor_een_naive ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t cord_num, - const int64_t dim_cord_vect, - const double* cord_vect_full, - const int64_t* lkpm_combined_index, - const double* een_rescaled_e, - const double* een_rescaled_n, - double* const factor_een ); - - - -/* #+CALL: generate_c_header(table=qmckl_factor_een_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_compute_factor_een ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t cord_num, - const int64_t dim_cord_vect, - const double* cord_vect_full, - const int64_t* lkpm_combined_index, - const double* een_rescaled_e, - const double* een_rescaled_n, - double* const factor_een ); - -/* Get */ - -qmckl_exit_code -qmckl_get_jastrow_factor_een_deriv_e(qmckl_context context, - double* const factor_een_deriv_e, - const int64_t size_max); - - - -/* #+CALL: generate_c_header(table=qmckl_factor_een_deriv_e_naive_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_compute_factor_een_deriv_e_naive ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t cord_num, - const int64_t dim_cord_vect, - const double* cord_vect_full, - const int64_t* lkpm_combined_index, - const double* een_rescaled_e, - const double* een_rescaled_n, - const double* een_rescaled_e_deriv_e, - const double* een_rescaled_n_deriv_e, - double* const factor_een_deriv_e ); - - - -/* #+CALL: generate_c_header(table=qmckl_factor_een_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_compute_factor_een_deriv_e ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t cord_num, - const int64_t dim_cord_vect, - const double* cord_vect_full, - const int64_t* lkpm_combined_index, - const double* tmp_c, - const double* dtmp_c, - const double* een_rescaled_n, - const double* een_rescaled_n_deriv_e, - double* const factor_een_deriv_e ); -/* /home/evgeny/qmckl/src/qmckl_local_energy_func.h */ -/* Get */ - - -qmckl_exit_code qmckl_get_kinetic_energy(qmckl_context context, double* const kinetic_energy); - - - -/* #+CALL: generate_c_header(table=qmckl_compute_kinetic_energy_args,rettyp=get_value("CRetType"),fname="qmckl_compute_kinetic_energy")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_compute_kinetic_energy ( - const qmckl_context context, - const int64_t walk_num, - const int64_t det_num_alpha, - const int64_t det_num_beta, - const int64_t alpha_num, - const int64_t beta_num, - const int64_t elec_num, - const int64_t* mo_index_alpha, - const int64_t* mo_index_beta, - const int64_t mo_num, - const double* mo_vgl, - const double* det_value_alpha, - const double* det_value_beta, - const double* det_inv_matrix_alpha, - const double* det_inv_matrix_beta, - double* const e_kin ); - -/* Get */ - - -qmckl_exit_code qmckl_get_potential_energy(qmckl_context context, double* const potential_energy); - - - -/* #+CALL: generate_c_header(table=qmckl_compute_potential_energy_args,rettyp=get_value("CRetType"),fname="qmckl_compute_potential_energy")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_compute_potential_energy ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t nucl_num, - const double* ee_pot, - const double* en_pot, - const double repulsion, - double* const e_pot ); - -/* Get */ - - -qmckl_exit_code qmckl_get_local_energy(qmckl_context context, double* const local_energy); - - - -/* #+CALL: generate_c_header(table=qmckl_compute_local_energy_args,rettyp=get_value("CRetType"),fname="qmckl_compute_local_energy")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_compute_local_energy ( - const qmckl_context context, - const int64_t walk_num, - const double* e_kin, - const double* e_pot, - double* const e_local ); - -/* Get */ - - -qmckl_exit_code qmckl_get_drift_vector(qmckl_context context, double* const drift_vector); - - - -/* #+CALL: generate_c_header(table=qmckl_compute_drift_vector_args,rettyp=get_value("CRetType"),fname="qmckl_compute_drift_vector")) */ - -/* #+RESULTS: */ - -qmckl_exit_code qmckl_compute_drift_vector ( - const qmckl_context context, - const int64_t walk_num, - const int64_t det_num_alpha, - const int64_t det_num_beta, - const int64_t alpha_num, - const int64_t beta_num, - const int64_t elec_num, - const int64_t* mo_index_alpha, - const int64_t* mo_index_beta, - const int64_t mo_num, - const double* mo_vgl, - const double* det_inv_matrix_alpha, - const double* det_inv_matrix_beta, - double* const r_drift ); -/* /home/evgeny/qmckl/src/qmckl_trexio_func.h */ -qmckl_exit_code -qmckl_trexio_read(const qmckl_context context, - const char* file_name, - const int64_t size_max); -#ifdef __cplusplus -} -#endif -#endif From b34532d7d90034aa99eea1a2a13c87a18af33481 Mon Sep 17 00:00:00 2001 From: q-posev Date: Mon, 2 May 2022 16:36:22 +0200 Subject: [PATCH 070/111] Comment debug prints --- python/process.py | 23 +++++++++-------------- 1 file changed, 9 insertions(+), 14 deletions(-) diff --git a/python/process.py b/python/process.py index c7f3fac..9544916 100644 --- a/python/process.py +++ b/python/process.py @@ -131,14 +131,13 @@ with open("qmckl.h", 'r') as f_in: processed = list(arrays.keys()) + list(numbers.keys()) -for pub_func in qmckl_public_api: - if pub_func not in processed and 'set' not in pub_func: - print("TODO", pub_func) +#for pub_func in qmckl_public_api: + #if pub_func not in processed and 'set' not in pub_func: + #print("TODO", pub_func) #print(v['datatype']) - -for k,v in numbers.items(): - print(v) +#for k,v in numbers.items(): +# print(v) with open("pyqmckl_include.i", 'w') as f_out: @@ -151,7 +150,7 @@ with open("pyqmckl_include.i", 'w') as f_out: elif 'float' in v['datatype'] or 'double' in v['datatype']: swig_type = 'float' elif 'char' in v['datatype'] or 'bool' in v['datatype']: - print('SWIG, skipping') + #print('SWIG, skipping', v['datatype'], v['pattern']) continue else: raise TypeError(f"Unknown datatype for swig conversion: {v['datatype']}") @@ -160,7 +159,7 @@ with open("pyqmckl_include.i", 'w') as f_out: for k,v in arrays.items(): if 'char' in v['datatype']: - print("String type") + #print("String type", k, v) pass if len(v['pattern'].split(',')) != 2: @@ -171,10 +170,6 @@ with open("pyqmckl_include.i", 'w') as f_out: f_out.write(f"%apply ( {v['datatype']}* ARGOUT_ARRAY1 , int64_t DIM1 ) {{ {v['pattern']} }};\n") elif 'set' in k: f_out.write(f"%apply ( {v['datatype']}* IN_ARRAY1 , int64_t DIM1 ) {{ {v['pattern']} }};\n") - else: - print("HOW-TO ?", k) - - - - + #else: + #print("HOW-TO ?", k) From ec98c3f19f772952059dbbb41a61e925a78ae160 Mon Sep 17 00:00:00 2001 From: q-posev Date: Mon, 2 May 2022 16:36:34 +0200 Subject: [PATCH 071/111] Handle some strings --- python/pyqmckl.i | 21 +++++++++------------ 1 file changed, 9 insertions(+), 12 deletions(-) diff --git a/python/pyqmckl.i b/python/pyqmckl.i index 3f68b0f..08b40a0 100644 --- a/python/pyqmckl.i +++ b/python/pyqmckl.i @@ -11,25 +11,22 @@ /* Include stdint to recognize types from stdint.h */ %include - -/* Include typemaps to play with input/output re-casting - Useful when working with C pointers -*/ +/* Include typemaps to play with input/output re-casting (e.g. C pointers) */ %include typemaps.i -/* Return TREXIO exit code from trexio_open as part of the output tuple */ %apply int *OUTPUT { qmckl_exit_code *exit_code}; -/* This enables access to trexio_[...]_read_dset_str_low set of functions - in order to return one long string with TREXIO_DELIM delimeter as 2-nd argument of output tuple - */ +/* Avoid passing file_name length as an additiona argument */ +%apply (char *STRING, int LENGTH) { (const char* file_name, const int64_t size_max) }; + +/* For functions that return strings */ %include +%cstring_bounded_output(char* function_name, 1024); +%cstring_bounded_output(char* message, 1024); -/* This block is needed make SWIG treat (double * dset_out|_in, int64_t dim_out|_in) pattern - as a special case in order to return the NumPy array to Python from C pointer to array - provided by trexio_read_safe_[dset_num] function. - NOTE: numpy.i is currently not part of SWIG but included in the numpy distribution (under numpy/tools/swig/numpy.i) +/* This block is needed make SWIG convert NumPy arrays to/from from the C pointer and size_max argument. + NOTE: `numpy.i` interface file is not part of SWIG but it is included in the numpy distribution (under numpy/tools/swig/numpy.i) */ %include "numpy.i" From c73a2aff3c747de1774fc52bf41c06a2655e0986 Mon Sep 17 00:00:00 2001 From: q-posev Date: Mon, 2 May 2022 16:38:40 +0200 Subject: [PATCH 072/111] Fix missing LDFLAGS --- Makefile.am | 1 + 1 file changed, 1 insertion(+) diff --git a/Makefile.am b/Makefile.am index 8eff2f1..d60766e 100644 --- a/Makefile.am +++ b/Makefile.am @@ -65,6 +65,7 @@ AM_CPPFLAGS += -DQMCKL_TEST_DIR=\"$(QMCKL_TEST_DIR)\" lib_LTLIBRARIES = src/libqmckl.la src_libqmckl_la_SOURCES = $(qmckl_h) $(src_qmckl_f) $(C_FILES) $(F_FILES) $(H_PRIVATE_FUNC_FILES) $(H_PRIVATE_TYPE_FILES) +src_libqmckl_la_LDFLAGS = $(LDFLAGS) CLEANFILES+=$(test_qmckl_fo) $(src_qmckl_fo) $(test_qmckl_o) $(src_qmckl_o) $(FH_TYPE_FILES) $(FH_FUNC_FILES) From 3fa5f9a34bc95d7cc12c404537f8b36eac5b1505 Mon Sep 17 00:00:00 2001 From: q-posev Date: Mon, 2 May 2022 16:46:34 +0200 Subject: [PATCH 073/111] [WIP] Add tests --- python/test/data/Alz_small.h5 | Bin 0 -> 1376952 bytes python/test/data/data.py | 47404 ++++++++++++++++++++++++++++++++ python/test/test_api.py | 11 + 3 files changed, 47415 insertions(+) create mode 100644 python/test/data/Alz_small.h5 create mode 100644 python/test/data/data.py create mode 100644 python/test/test_api.py diff --git a/python/test/data/Alz_small.h5 b/python/test/data/Alz_small.h5 new file mode 100644 index 0000000000000000000000000000000000000000..6c79a326460a0dc052ae71b87db9b4bac274f51f GIT binary patch literal 1376952 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-7.980409264560000e-01, + -5.213437080380000e+00, + -9.939429759980000e-01, + -4.260498583320000e-01, + -4.627456367020000e-01, + 4.562116861340000e-01, + -3.542089223860000e+00, + 2.250287771220000e+00, + -4.204505920410000e+00, + 4.652242183690000e+00, + 2.555347204210000e+00, + -1.772632718090000e+00, + 2.118440866470000e+00, + 4.140700995920000e-01, + -5.241920053960000e-02, + -8.312390446660000e-01, + -1.161033153530000e+00 +] + diff --git a/python/test/test_api.py b/python/test/test_api.py new file mode 100644 index 0000000..1d55690 --- /dev/null +++ b/python/test/test_api.py @@ -0,0 +1,11 @@ +import pyqmckl as pq + +from data.data import coord +from os.path import join + +ctx = pq.qmckl_context_create() + +fname = join('data', 'Alz_small.h5') + +rc = pq.qmckl_trexio_read(ctx, fname) +print(pq.qmckl_string_of_error(rc)) From b8c12c4bc7464968c14e829ec166814e13cfb4c6 Mon Sep 17 00:00:00 2001 From: q-posev Date: Mon, 2 May 2022 17:51:41 +0200 Subject: [PATCH 074/111] Remove generated file from Git --- python/pyqmckl_include.i | 96 ---------------------------------------- 1 file changed, 96 deletions(-) delete mode 100644 python/pyqmckl_include.i diff --git a/python/pyqmckl_include.i b/python/pyqmckl_include.i deleted file mode 100644 index beafb48..0000000 --- a/python/pyqmckl_include.i +++ /dev/null @@ -1,96 +0,0 @@ -%apply int *OUTPUT { int64_t* const num }; -%apply int *OUTPUT { int64_t* const num }; -%apply float *OUTPUT { double* const rescale_factor_kappa }; -%apply float *OUTPUT { double* const energy }; -%apply int *OUTPUT { int64_t* const num }; -%apply int *OUTPUT { int64_t* const up_num }; -%apply int *OUTPUT { int64_t* const down_num }; -%apply int *OUTPUT { int64_t* const walk_num }; -%apply float *OUTPUT { double* const rescale_factor_kappa_ee }; -%apply float *OUTPUT { double* const rescale_factor_kappa_en }; -%apply float *OUTPUT { double* const distance }; -%apply float *OUTPUT { double* const distance_rescaled }; -%apply float *OUTPUT { double* const distance_rescaled_deriv_e }; -%apply float *OUTPUT { double* const ee_pot }; -%apply float *OUTPUT { double* distance }; -%apply float *OUTPUT { double* distance_rescaled }; -%apply float *OUTPUT { double* distance_rescaled_deriv_e }; -%apply float *OUTPUT { double* const en_pot }; -%apply int *OUTPUT { int64_t* const shell_num }; -%apply int *OUTPUT { int64_t* const prim_num }; -%apply int *OUTPUT { int64_t* const ao_num }; -%apply int *OUTPUT { int64_t* mo_num }; -%apply float *OUTPUT { double* const mo_vgl }; -%apply float *OUTPUT { double* const det_vgl_alpha }; -%apply float *OUTPUT { double* const det_vgl_beta }; -%apply float *OUTPUT { double* const det_inv_matrix_alpha }; -%apply float *OUTPUT { double* const det_inv_matrix_beta }; -%apply float *OUTPUT { double* const det_adj_matrix_alpha }; -%apply float *OUTPUT { double* const det_adj_matrix_beta }; -%apply float *OUTPUT { double* const det_adj_matrix_alpha }; -%apply float *OUTPUT { double* const det_adj_matrix_beta }; -%apply int *OUTPUT { int64_t* const aord_num }; -%apply int *OUTPUT { int64_t* const bord_num }; -%apply int *OUTPUT { int64_t* const bord_num }; -%apply int *OUTPUT { int64_t* const type_nucl_num }; -%apply int *OUTPUT { int64_t* const dim_cord_vect }; -%apply float *OUTPUT { double* const cord_vect_full }; -%apply int *OUTPUT { int64_t* const lkpm_combined_index }; -%apply float *OUTPUT { double* const tmp_c }; -%apply float *OUTPUT { double* const dtmp_c }; -%apply float *OUTPUT { double* const kinetic_energy }; -%apply float *OUTPUT { double* const potential_energy }; -%apply float *OUTPUT { double* const local_energy }; -%apply float *OUTPUT { double* const drift_vector }; -%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const coord,const int64_t size_max) }; -%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const charge,const int64_t size_max) }; -%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const coord,const int64_t size_max) }; -%apply ( double* IN_ARRAY1 , int64_t DIM1 ) { (const double* charge,const int64_t size_max) }; -%apply ( double* IN_ARRAY1 , int64_t DIM1 ) { (const double* coord,const int64_t size_max) }; -%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* distance,const int64_t size_max) }; -%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* distance_rescaled,const int64_t size_max) }; -%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const coord,const int64_t size_max) }; -%apply ( double* IN_ARRAY1 , int64_t DIM1 ) { ( const double* coord , const int64_t size_max) }; -%apply ( int64_t* IN_ARRAY1 , int64_t DIM1 ) { (const int64_t* nucleus_index,const int64_t size_max) }; -%apply ( int64_t* IN_ARRAY1 , int64_t DIM1 ) { (const int64_t* nucleus_shell_num,const int64_t size_max) }; -%apply ( int32_t* IN_ARRAY1 , int64_t DIM1 ) { (const int32_t* shell_ang_mom,const int64_t size_max) }; -%apply ( int64_t* IN_ARRAY1 , int64_t DIM1 ) { (const int64_t* shell_prim_num,const int64_t size_max) }; -%apply ( int64_t* IN_ARRAY1 , int64_t DIM1 ) { (const int64_t* shell_prim_index,const int64_t size_max) }; -%apply ( double* IN_ARRAY1 , int64_t DIM1 ) { (const double* shell_factor,const int64_t size_max) }; -%apply ( double* IN_ARRAY1 , int64_t DIM1 ) { (const double* exponent,const int64_t size_max) }; -%apply ( double* IN_ARRAY1 , int64_t DIM1 ) { (const double* coefficient,const int64_t size_max) }; -%apply ( double* IN_ARRAY1 , int64_t DIM1 ) { (const double* prim_factor,const int64_t size_max) }; -%apply ( double* IN_ARRAY1 , int64_t DIM1 ) { (const double* ao_factor,const int64_t size_max) }; -%apply ( int64_t* ARGOUT_ARRAY1 , int64_t DIM1 ) { (int64_t* const nucleus_shell_num,const int64_t size_max) }; -%apply ( int64_t* ARGOUT_ARRAY1 , int64_t DIM1 ) { (int64_t* const nucleus_index,const int64_t size_max) }; -%apply ( int32_t* ARGOUT_ARRAY1 , int64_t DIM1 ) { (int32_t* const shell_ang_mom,const int64_t size_max) }; -%apply ( int64_t* ARGOUT_ARRAY1 , int64_t DIM1 ) { (int64_t* const shell_prim_num,const int64_t size_max) }; -%apply ( int64_t* ARGOUT_ARRAY1 , int64_t DIM1 ) { (int64_t* const shell_prim_index,const int64_t size_max) }; -%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const shell_factor,const int64_t size_max) }; -%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const exponent,const int64_t size_max) }; -%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const coefficient,const int64_t size_max) }; -%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const prim_factor,const int64_t size_max) }; -%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const ao_factor,const int64_t size_max) }; -%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const primitive_vgl,const int64_t size_max) }; -%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const shell_vgl,const int64_t size_max) }; -%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const ao_vgl,const int64_t size_max) }; -%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const ao_vgl,const int64_t size_max) }; -%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const coefficient,const int64_t size_max) }; -%apply ( int64_t* ARGOUT_ARRAY1 , int64_t DIM1 ) { ( int64_t* const type_nucl_num , const int64_t size_max) }; -%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { ( double * const aord_vector , const int64_t size_max) }; -%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { ( double * const bord_vector , const int64_t size_max) }; -%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { ( double * const cord_vector , const int64_t size_max) }; -%apply ( double* IN_ARRAY1 , int64_t DIM1 ) { ( const double * aord_vector , const int64_t size_max) }; -%apply ( double* IN_ARRAY1 , int64_t DIM1 ) { ( const double * bord_vector , const int64_t size_max) }; -%apply ( double* IN_ARRAY1 , int64_t DIM1 ) { ( const double * cord_vector , const int64_t size_max) }; -%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const asymp_jasb,const int64_t size_max) }; -%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const factor_ee,const int64_t size_max) }; -%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const factor_ee_deriv_e,const int64_t size_max) }; -%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const factor_en,const int64_t size_max) }; -%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const factor_en_deriv_e,const int64_t size_max) }; -%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const distance_rescaled,const int64_t size_max) }; -%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const distance_rescaled,const int64_t size_max) }; -%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const distance_rescaled,const int64_t size_max) }; -%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const distance_rescaled,const int64_t size_max) }; -%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const factor_een,const int64_t size_max) }; -%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const factor_een_deriv_e,const int64_t size_max) }; From 111af81a1db558934ddd95033aa7d45b0ce907bc Mon Sep 17 00:00:00 2001 From: q-posev Date: Mon, 2 May 2022 17:52:11 +0200 Subject: [PATCH 075/111] Ported bench_mos code to Python --- python/build_pyqmckl.sh | 2 ++ python/test/test_api.py | 45 +++++++++++++++++++++++++++++++++++++++-- 2 files changed, 45 insertions(+), 2 deletions(-) diff --git a/python/build_pyqmckl.sh b/python/build_pyqmckl.sh index 0dbd8fe..4736206 100755 --- a/python/build_pyqmckl.sh +++ b/python/build_pyqmckl.sh @@ -3,6 +3,8 @@ set -e set -x +cp ../include/qmckl.h . + # check if qmckl header exists if [[ ! -f 'qmckl.h' ]]; then echo "qmckl.h NOT FOUND" diff --git a/python/test/test_api.py b/python/test/test_api.py index 1d55690..4efb9cc 100644 --- a/python/test/test_api.py +++ b/python/test/test_api.py @@ -1,11 +1,52 @@ -import pyqmckl as pq +""" +This is the test of the Python API of the QMCkl library. +It is the `bench_mos.c` C code adapted from the `qmckl_bench` +repo and translated into Python with some modifications. +""" -from data.data import coord from os.path import join +import time + +import pyqmckl as pq +from data.data import coord + + +walk_num = 100 +elec_num = 158 + +ITERMAX = 10 ctx = pq.qmckl_context_create() fname = join('data', 'Alz_small.h5') rc = pq.qmckl_trexio_read(ctx, fname) +assert rc==0 print(pq.qmckl_string_of_error(rc)) + +rc = pq.qmckl_set_electron_walk_num(ctx, walk_num) +assert rc==0 + +rc, mo_num = pq.qmckl_get_mo_basis_mo_num(ctx) +assert rc==0 + +rc = pq.qmckl_set_electron_coord(ctx, 'T', coord) +assert rc==0 + +size_max = 5*walk_num*elec_num*mo_num + + + +rc, mo_vgl = pq.qmckl_get_mo_basis_mo_vgl(ctx, size_max) +assert rc==0 + +start = time.clock_gettime_ns(time.CLOCK_REALTIME) + +for _ in range(ITERMAX): + rc, mo_vgl_in = pq.qmckl_get_mo_basis_mo_vgl_inplace(ctx, size_max) + assert rc==0 + +end = time.clock_gettime_ns(time.CLOCK_REALTIME) + +print(f'Time for the calculation of 1 step : {(end-start)*.000001/ITERMAX} ms') + From a2f400fce046724dbc5ac8203d33505dfaa7cee4 Mon Sep 17 00:00:00 2001 From: q-posev Date: Tue, 3 May 2022 13:34:38 +0200 Subject: [PATCH 076/111] Reorganize --- python/build_pyqmckl.sh | 8 +- python/pytrexio.i | 141 ------------------- python/{ => src}/numpy.i | 0 python/{process.py => src/process_header.py} | 0 python/{ => src}/pyqmckl.i | 0 5 files changed, 6 insertions(+), 143 deletions(-) delete mode 100644 python/pytrexio.i rename python/{ => src}/numpy.i (100%) rename python/{process.py => src/process_header.py} (100%) rename python/{ => src}/pyqmckl.i (100%) diff --git a/python/build_pyqmckl.sh b/python/build_pyqmckl.sh index 4736206..5af864f 100755 --- a/python/build_pyqmckl.sh +++ b/python/build_pyqmckl.sh @@ -5,6 +5,8 @@ set -x cp ../include/qmckl.h . +cd src/ + # check if qmckl header exists if [[ ! -f 'qmckl.h' ]]; then echo "qmckl.h NOT FOUND" @@ -12,7 +14,7 @@ if [[ ! -f 'qmckl.h' ]]; then fi # process the qmckl header file to get patterns for SWIG -python process.py +python process_header.py # check if SWIG files exist SWIG_LIST='pyqmckl.i pyqmckl_include.i numpy.i' @@ -32,8 +34,10 @@ cc -c -fPIC `pkg-config --cflags qmckl` -I/usr/include/python3.8 pyqmckl_wrap.c # link against the previously installed QMCkl library (as detected by pkg-config) cc -shared pyqmckl_wrap.o `pkg-config --libs qmckl` -o _pyqmckl.so +cd .. + # test -cp _pyqmckl.so pyqmckl.py -- test/ +cp src/_pyqmckl.so src/pyqmckl.py -- test/ cd test python test_api.py diff --git a/python/pytrexio.i b/python/pytrexio.i deleted file mode 100644 index 121d465..0000000 --- a/python/pytrexio.i +++ /dev/null @@ -1,141 +0,0 @@ -%module pytrexio -/* Define SWIGWORDSIZE in order to properly align long integers on 64-bit system */ -#define SWIGWORDSIZE64 -%{ -#define SWIG_FILE_WITH_INIT -/* Include the headers in the wrapper code */ -#include "trexio_s.h" -#include "trexio.h" -%} - -/* Include stdint to recognize types from stdint.h */ -%include - -/* NOTE: - carrays was useful before numpy.i was introduced. - For Python interface it's better to use numpy arrays instead of carrays, because the latter are less python-ic. - On the other hand, carrays might be more portable to other target languages. -// Include carrays to work with C pointers to arrays -%include "carrays.i" -// Include classes that correspond to integer and float arrays -%array_class(double, doubleArray); -%array_class(float, floatArray); -%array_class(int32_t, int32Array); -%array_class(int64_t, int64Array); -*/ - -/* Include typemaps to play with input/output re-casting - Useful when working with C pointers -*/ -%include typemaps.i -/* Redefine the [int32_t*, int64_t*, float*, double*] num - pattern to be appended to the output tuple. - Useful for TREXIO read_num functions where the - num variable is modified by address -*/ -/* Return num variables as part of the output tuple */ -%apply int *OUTPUT { int32_t* const num}; -%apply int *OUTPUT { int64_t* const num}; -%apply int *OUTPUT { int32_t* const num_up}; -%apply int *OUTPUT { int32_t* const num_dn}; -%apply int *OUTPUT { int64_t* const num_up}; -%apply int *OUTPUT { int64_t* const num_dn}; -%apply float *OUTPUT { float* const num}; -%apply float *OUTPUT { double* const num}; -/* Return TREXIO exit code from trexio_open as part of the output tuple */ -%apply int *OUTPUT { trexio_exit_code* const rc_open}; -/* Return number of sparse data points stored in the file as part of the output tuple */ -%apply int *OUTPUT { int64_t* const size_max}; -/* Return number of sparse data points read from the file as part of the output tuple */ -%apply int *INOUT { int64_t* const buffer_size_read}; - -/* Does not work for arrays (SIGSEGV) */ - -/* This enables access to trexio_[...]_read_dset_str_low set of functions - in order to return one long string with TREXIO_DELIM delimeter as 2-nd argument of output tuple - */ -%include -/* This enables read of long strings with TREXIO_DELIM delimeters that can be further converted into an array of string */ -%cstring_bounded_output(char* dset_out, 4096); -/* This enables read of single string attributes with pre-defined max_str_len - for Python we pre-define max_str_len = PYTREXIO_MAX_STR_LENGTH everywhere for simplicity -*/ -%cstring_output_maxsize(char* const str_out, const int32_t max_str_len); - - -/* This block is needed make SWIG treat (double * dset_out|_in, int64_t dim_out|_in) pattern - as a special case in order to return the NumPy array to Python from C pointer to array - provided by trexio_read_safe_[dset_num] function. - NOTE: numpy.i is currently not part of SWIG but included in the numpy distribution (under numpy/tools/swig/numpy.i) -*/ -%include "numpy.i" - -%init %{ -import_array(); -%} - -/* Typemaps below change the type of numpy array dimensions from int to int64_t */ -%numpy_typemaps(double, NPY_DOUBLE, int64_t) -%numpy_typemaps(float, NPY_FLOAT, int64_t) -%numpy_typemaps(int32_t, NPY_INT32, int64_t) -%numpy_typemaps(int64_t, NPY_INT64, int64_t) -%numpy_typemaps(bitfield_t, NPY_INT64, int64_t) -/* Enable write|read_safe functions to convert numpy arrays from/to double arrays */ -%apply (double* ARGOUT_ARRAY1, int64_t DIM1) {(double* const dset_out, const int64_t dim_out)}; -%apply (double* IN_ARRAY1, int64_t DIM1) {(const double* dset_in, const int64_t dim_in)}; -/* Enable write|read_safe functions to convert numpy arrays from/to float arrays */ -%apply (float* ARGOUT_ARRAY1, int64_t DIM1) {(float* const dset_out, const int64_t dim_out)}; -%apply (float* IN_ARRAY1, int64_t DIM1) {(const float* dset_in, const int64_t dim_in)}; -/* Enable write|read_safe functions to convert numpy arrays from/to int32 arrays */ -%apply (int32_t* ARGOUT_ARRAY1, int64_t DIM1) {(int32_t* const dset_out, const int64_t dim_out)}; -%apply (int32_t* IN_ARRAY1, int64_t DIM1) {(const int32_t* dset_in, const int64_t dim_in)}; -/* Enable write|read_safe functions to convert numpy arrays from/to int64 arrays */ -%apply (int64_t* ARGOUT_ARRAY1, int64_t DIM1) {(int64_t* const dset_out, const int64_t dim_out)}; -%apply (int64_t* IN_ARRAY1, int64_t DIM1) {(const int64_t* dset_in, const int64_t dim_in)}; -/* Enable write|read_safe functions to convert numpy arrays from/to sparse arrays */ -%apply (double* IN_ARRAY1, int64_t DIM1) {(const double* value_sparse_write, const int64_t size_value_write)}; -%apply (int32_t* IN_ARRAY1, int64_t DIM1) {(const int32_t* index_sparse_write, const int64_t size_index_write)}; - -%apply (double* ARGOUT_ARRAY1, int64_t DIM1) {(double* const value_sparse_read, const int64_t size_value_read)}; -%apply (int32_t* ARGOUT_ARRAY1, int64_t DIM1) {(int32_t* const index_sparse_read, const int64_t size_index_read)}; -/* Enable write|read_safe functions to convert numpy arrays from orbital list arrays */ -%apply (int32_t* ARGOUT_ARRAY1, int64_t DIM1) {(int32_t* const dset_up_out, const int64_t dim_up_out)}; -%apply (int32_t* ARGOUT_ARRAY1, int64_t DIM1) {(int32_t* const dset_dn_out, const int64_t dim_dn_out)}; -%apply (int64_t* ARGOUT_ARRAY1, int64_t DIM1) {(int64_t* const dset_up_out, const int64_t dim_up_out)}; -%apply (int64_t* ARGOUT_ARRAY1, int64_t DIM1) {(int64_t* const dset_dn_out, const int64_t dim_dn_out)}; -%apply (bitfield_t* IN_ARRAY1, int64_t DIM1) {(const bitfield_t* dset_in, const int64_t dim_in)}; - -/* This tells SWIG to treat char ** dset_in pattern as a special case - Enables access to trexio_[...]_write_dset_str set of functions directly, i.e. - by converting input list of strings from Python into char ** of C -*/ -%typemap(in) char** dset_in { - /* Check if is a list */ - if (PyList_Check($input)) { - int size = PyList_Size($input); - Py_ssize_t i = 0; - $1 = (char **) malloc((size+1)*sizeof(char *)); - for (i = 0; i < size; i++) { - PyObject *o = PyList_GetItem($input, i); - if (PyUnicode_Check(o)) { - $1[i] = PyUnicode_AsUTF8(PyList_GetItem($input,i)); - } else { - PyErr_Format(PyExc_TypeError, "list must contain strings. %d/%d element was not string.", i, size); - free($1); - return NULL; - } - } - $1[i] = 0; - } else { - PyErr_SetString(PyExc_TypeError, "not a list"); - return NULL; - } -} -/* This cleans up the char ** array we malloc-ed before */ -%typemap(freearg) char** dset_in { - free((char *) $1); -} - -/* Parse the header files to generate wrappers */ -%include "trexio_s.h" -%include "trexio.h" diff --git a/python/numpy.i b/python/src/numpy.i similarity index 100% rename from python/numpy.i rename to python/src/numpy.i diff --git a/python/process.py b/python/src/process_header.py similarity index 100% rename from python/process.py rename to python/src/process_header.py diff --git a/python/pyqmckl.i b/python/src/pyqmckl.i similarity index 100% rename from python/pyqmckl.i rename to python/src/pyqmckl.i From a3b332378372e7054dcb68b66e6d606d6dc3357f Mon Sep 17 00:00:00 2001 From: q-posev Date: Tue, 3 May 2022 13:44:44 +0200 Subject: [PATCH 077/111] Local pip install works --- python/pyproject.toml | 7 +++++ python/pyqmckl/__init__.py | 1 + python/requirements.txt | 2 ++ python/setup.py | 60 ++++++++++++++++++++++++++++++++++++++ 4 files changed, 70 insertions(+) create mode 100644 python/pyproject.toml create mode 100644 python/pyqmckl/__init__.py create mode 100644 python/requirements.txt create mode 100644 python/setup.py diff --git a/python/pyproject.toml b/python/pyproject.toml new file mode 100644 index 0000000..c66b022 --- /dev/null +++ b/python/pyproject.toml @@ -0,0 +1,7 @@ +[build-system] +requires = [ + "setuptools>=42", + "wheel", + "numpy>=1.17.3" +] +build-backend = "setuptools.build_meta" diff --git a/python/pyqmckl/__init__.py b/python/pyqmckl/__init__.py new file mode 100644 index 0000000..7e8cb3b --- /dev/null +++ b/python/pyqmckl/__init__.py @@ -0,0 +1 @@ +from .pyqmckl import * diff --git a/python/requirements.txt b/python/requirements.txt new file mode 100644 index 0000000..99943ac --- /dev/null +++ b/python/requirements.txt @@ -0,0 +1,2 @@ +setuptools>=42 +numpy>=1.17.3 diff --git a/python/setup.py b/python/setup.py new file mode 100644 index 0000000..c3138a4 --- /dev/null +++ b/python/setup.py @@ -0,0 +1,60 @@ +#!/usr/bin/env python3 +""" +setup.py file for pyqmckl package +""" + +from setuptools import setup, Extension +from os.path import join + +with open("README.md", "r") as fh: + long_description = fh.read() + +mod_name = 'pyqmckl' + + +# Define pyqmckl extension module based on TREXIO source codes + SWIG-generated wrapper +pyqmckl_module = Extension(name = f'{mod_name}._{mod_name}', #f'_{mod_name}', + #sources = [ join('src', mod_name + '_wrap.c') ], + sources = [ join('src', f'{mod_name}.i') ], + #include_dirs = [numpy_includedir], + #library_dirs = [], + #runtime_library_dirs = [], + libraries = ['qmckl'], + extra_compile_args = ['-Wall'], + #extra_link_args = [h5_ldflags], + swig_opts = ['-py3'], + depends = [ join('src', 'qmckl.h') ], + language = 'c' + ) + + +setup(name = mod_name, + version = '0.2.0', + author = "TREX-CoE", + author_email = "posenitskiy@irsamc.ups-tlse.fr", + description = """Python API of the QMCkl library""", + long_description = long_description, + long_description_content_type = "text/markdown", + ext_modules = [pyqmckl_module], + py_modules = [mod_name], + #package_dir = {"" : "src"}, + packages = ['pyqmckl'], + url = 'https://github.com/TREX-CoE/qmckl', + license = 'BSD', + classifiers=[ + "Intended Audience :: Science/Research", + "Intended Audience :: Developers", + "Topic :: Scientific/Engineering", + "Programming Language :: C", + "Programming Language :: Python", + "Programming Language :: Python :: 3", + "Programming Language :: Python :: 3 :: Only", + "Programming Language :: Python :: Implementation :: CPython", + "License :: OSI Approved :: BSD License", + "Operating System :: POSIX", + "Operating System :: Unix", + "Operating System :: MacOS" + ], + python_requires = ">=3.0", + install_requires = ['numpy>=1.17.3'] + ) From 3b7b96d4518613040796fad29a3c2482f825dee6 Mon Sep 17 00:00:00 2001 From: q-posev Date: Tue, 3 May 2022 15:07:38 +0200 Subject: [PATCH 078/111] Read the version string from the _version.py file --- python/pyqmckl/__init__.py | 1 + python/pyqmckl/_version.py | 1 + python/setup.py | 29 +++++++++++++++++++++-------- 3 files changed, 23 insertions(+), 8 deletions(-) create mode 100644 python/pyqmckl/_version.py diff --git a/python/pyqmckl/__init__.py b/python/pyqmckl/__init__.py index 7e8cb3b..e797b17 100644 --- a/python/pyqmckl/__init__.py +++ b/python/pyqmckl/__init__.py @@ -1 +1,2 @@ from .pyqmckl import * +from ._version import __version__ diff --git a/python/pyqmckl/_version.py b/python/pyqmckl/_version.py new file mode 100644 index 0000000..d3ec452 --- /dev/null +++ b/python/pyqmckl/_version.py @@ -0,0 +1 @@ +__version__ = "0.2.0" diff --git a/python/setup.py b/python/setup.py index c3138a4..2cf89db 100644 --- a/python/setup.py +++ b/python/setup.py @@ -6,30 +6,44 @@ setup.py file for pyqmckl package from setuptools import setup, Extension from os.path import join + +# Read the long description with open("README.md", "r") as fh: long_description = fh.read() +# Read the version string from the file +VERSIONFILE = "pyqmckl/_version.py" +try: + exec(open(VERSIONFILE).read()) +except: + raise IOError("Could not open the version file %s." % (VERSIONFILE, )) + +version_r = __version__ +if not version_r: + raise RuntimeError("Unable to find a version string in %s." % (VERSIONFILE, )) + + +# Define the name of the Python package mod_name = 'pyqmckl' -# Define pyqmckl extension module based on TREXIO source codes + SWIG-generated wrapper -pyqmckl_module = Extension(name = f'{mod_name}._{mod_name}', #f'_{mod_name}', - #sources = [ join('src', mod_name + '_wrap.c') ], - sources = [ join('src', f'{mod_name}.i') ], +# Define pyqmckl extension module based on SWIG interface file (requires qmckl.h) +pyqmckl_module = Extension(name = mod_name + '._' + mod_name, + sources = [ join('src', mod_name + '_wrap.c') ], #include_dirs = [numpy_includedir], #library_dirs = [], #runtime_library_dirs = [], libraries = ['qmckl'], extra_compile_args = ['-Wall'], #extra_link_args = [h5_ldflags], - swig_opts = ['-py3'], + #swig_opts = ['-py3' , '-builtin'], depends = [ join('src', 'qmckl.h') ], language = 'c' ) setup(name = mod_name, - version = '0.2.0', + version = version_r, author = "TREX-CoE", author_email = "posenitskiy@irsamc.ups-tlse.fr", description = """Python API of the QMCkl library""", @@ -37,8 +51,7 @@ setup(name = mod_name, long_description_content_type = "text/markdown", ext_modules = [pyqmckl_module], py_modules = [mod_name], - #package_dir = {"" : "src"}, - packages = ['pyqmckl'], + packages = [mod_name], url = 'https://github.com/TREX-CoE/qmckl', license = 'BSD', classifiers=[ From a68b66e14204e482436f410b0b4574f79c4c3460 Mon Sep 17 00:00:00 2001 From: q-posev Date: Tue, 3 May 2022 15:09:49 +0200 Subject: [PATCH 079/111] Separate installation and build scripts --- python/README.md | 42 +++++++++++++++++++++++--------- python/build_pyqmckl.sh | 16 ++---------- python/manual_install_pyqmckl.sh | 23 +++++++++++++++++ python/pip_install_pyqmckl.sh | 13 ++++++++++ 4 files changed, 69 insertions(+), 25 deletions(-) create mode 100644 python/manual_install_pyqmckl.sh create mode 100755 python/pip_install_pyqmckl.sh diff --git a/python/README.md b/python/README.md index 006eb8d..9d468ef 100644 --- a/python/README.md +++ b/python/README.md @@ -1,22 +1,42 @@ # Python API of the QMCkl library + ## Requirements +- `setuptools` - `numpy` -- `SWIG` (>= 4.0) +- `swig` (>= 4.0) + ## Manual installation -1. Install the QMCkl as usual -2. Get the latest `qmckl.h` file -3. `python process.py` to generate `pyqmckl_include.i` list of SWIG patterns -4. `swig -python -py3 -o pyqmckl_wrap.c pyqmckl.i` to generate the SWIG wrapper code in C and `pyqmckl.py` module in Python. +1. Install the QMCkl library (see upstream instructions) +2. `./manual_install_pyqmckl.sh` which should do the following +3. Copy the produced `_pyqmckl.so` and `pyqmckl.py` files into your working directory and do not forget to `import pyqmckl` in your Python scripts + +The second step executes the following under the hood: + +1. `./build_pyqmckl.sh` +2. ` -I/usr/include/python3.8 -c -fPIC pyqmckl_wrap.c` to compile the wrapper code into an object file using the `` (replace with your C compiler, e.g. `gcc`) on your machine +3. ` -shared pyqmckl_wrap.o -lqmckl -o _pyqmckl.so` to produce the final C extension (this requires the `qmckl` library to be installed and present in the linking paths together with all its dependencies like `trexio`) + + +## Python-ic installation (recommended) + +1. Install the QMCkl library (see upstream instructions) +2. `./pip_install_pyqmckl.sh` + +The last step runs `./build_pyqmckl.sh`, copies the result into the `pyqmckl/` directory and +then runs `pip install .` to install the `pyqmckl` Python package in your environment. + + +## SWIG pre-processing + +Both aforementioned steps call `build_pyqmckl.sh` script which does the following pre-processing for SWIG + +1. Copy the latest `qmckl.h` file fron `include/` into the `src/` directory +2. `python process_header.py` to generate `pyqmckl_include.i` list of SWIG patterns +3. `swig -python -py3 -builtin -threads -o pyqmckl_wrap.c pyqmckl.i` to generate the SWIG wrapper code in C and `pyqmckl.py` module in Python. **Note:** for this to work three files have to be present in the working directory: `pyqmckl.i`, `pyqmckl_include.i` and `numpy.i`. -5. ` -I/usr/include/python3.8 -c -fPIC pyqmckl_wrap.c` to compile the wrapper code into an object file using the `` (replace with your C compiler, e.g. `gcc`) on your machine -6. ` -shared pyqmckl_wrap.o -lqmckl -o _pyqmckl.so` to produce the final C extension (this requires the `qmckl` library to be installed and present in the linking paths together with all its dependencies like `trexio`) -7. Put the produced `_pyqmckl.so` and `pyqmckl.py` files in the working directory and then run `import pyqmckl` - -## Python-ic installation - diff --git a/python/build_pyqmckl.sh b/python/build_pyqmckl.sh index 5af864f..b85aed3 100755 --- a/python/build_pyqmckl.sh +++ b/python/build_pyqmckl.sh @@ -3,7 +3,7 @@ set -e set -x -cp ../include/qmckl.h . +cp ../include/qmckl.h src/ cd src/ @@ -26,18 +26,6 @@ for file in $SWIG_LIST; do done # run SWIG interface file to produce the Python wrappers -swig -python -py3 -o pyqmckl_wrap.c pyqmckl.i - -# compile the wrapper code -cc -c -fPIC `pkg-config --cflags qmckl` -I/usr/include/python3.8 pyqmckl_wrap.c -o pyqmckl_wrap.o - -# link against the previously installed QMCkl library (as detected by pkg-config) -cc -shared pyqmckl_wrap.o `pkg-config --libs qmckl` -o _pyqmckl.so +swig -python -py3 -builtin -threads -o pyqmckl_wrap.c pyqmckl.i cd .. - -# test -cp src/_pyqmckl.so src/pyqmckl.py -- test/ -cd test -python test_api.py - diff --git a/python/manual_install_pyqmckl.sh b/python/manual_install_pyqmckl.sh new file mode 100644 index 0000000..41a53ac --- /dev/null +++ b/python/manual_install_pyqmckl.sh @@ -0,0 +1,23 @@ +#!/bin/bash + +set -x +set -e + +./build_pyqmckl.sh + +cd src/ + +# compile the wrapper code +cc -c -fPIC `pkg-config --cflags qmckl` -I/usr/include/python3.8 pyqmckl_wrap.c -o pyqmckl_wrap.o + +# link against the previously installed QMCkl library (as detected by pkg-config) +cc -shared pyqmckl_wrap.o `pkg-config --libs qmckl` -o _pyqmckl.so + +cd .. + +# test +cp src/_pyqmckl.so src/pyqmckl.py test/ + +cd test/ +python test_api.py +cd .. diff --git a/python/pip_install_pyqmckl.sh b/python/pip_install_pyqmckl.sh new file mode 100755 index 0000000..5559d65 --- /dev/null +++ b/python/pip_install_pyqmckl.sh @@ -0,0 +1,13 @@ +#!/bin/bash + +set -x +set -e + +./build_pyqmckl.sh + +# copy swig-produced pyqmckl.py module into the pyqmckl/ folder +cp src/pyqmckl.py pyqmckl/ + +# install using pip +pip install . + From 1be899d0c5c610f41bc60fabfd4cfda861236128 Mon Sep 17 00:00:00 2001 From: q-posev Date: Tue, 3 May 2022 15:14:12 +0200 Subject: [PATCH 080/111] Add comments --- python/manual_install_pyqmckl.sh | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) mode change 100644 => 100755 python/manual_install_pyqmckl.sh diff --git a/python/manual_install_pyqmckl.sh b/python/manual_install_pyqmckl.sh old mode 100644 new mode 100755 index 41a53ac..f3b48e6 --- a/python/manual_install_pyqmckl.sh +++ b/python/manual_install_pyqmckl.sh @@ -3,6 +3,7 @@ set -x set -e +# swig pre-processing ./build_pyqmckl.sh cd src/ @@ -15,9 +16,10 @@ cc -shared pyqmckl_wrap.o `pkg-config --libs qmckl` -o _pyqmckl.so cd .. -# test +# copy the produced files into the test dir cp src/_pyqmckl.so src/pyqmckl.py test/ +# run tests cd test/ python test_api.py cd .. From 5bca219c1bbf8a5ea7bc28735ebcfc0b87aee089 Mon Sep 17 00:00:00 2001 From: q-posev Date: Tue, 3 May 2022 16:16:56 +0200 Subject: [PATCH 081/111] Add dummy error handling on the SWIG side --- python/src/pyqmckl.i | 21 +++++++++++++++++++-- 1 file changed, 19 insertions(+), 2 deletions(-) diff --git a/python/src/pyqmckl.i b/python/src/pyqmckl.i index 08b40a0..04c45a6 100644 --- a/python/src/pyqmckl.i +++ b/python/src/pyqmckl.i @@ -40,9 +40,26 @@ import_array(); %numpy_typemaps(int32_t, NPY_INT32, int64_t) %numpy_typemaps(int64_t, NPY_INT64, int64_t) -/* Include typemaps generated by the process.py */ -%include pyqmckl_include.i +/* Include typemaps generated by the process_header.py script */ +%include "pyqmckl_include.i" +/* exception.i is a generic (language-independent) module */ +%include "exception.i" +/* Error handling +TODO: the sizeof() check below if a dummy workaround +It is good to skip exception raise for functions like context_create and others, but might fail +if sizeof(result) == sizeof(qmckl_exit_code), e.g. for functions that return non-zero integers or floats +*/ +%exception { + $action + if (result != 0 && sizeof(result) == sizeof(qmckl_exit_code)) { + SWIG_exception_fail(SWIG_RuntimeError, qmckl_string_of_error(result)); + } +} + +/* The exception handling above does not work for void functions like lock/unlock so exclude them for now */ +%ignore qmckl_lock; +%ignore qmckl_unlock; /* Parse the header files to generate wrappers */ %include "qmckl.h" From 0ea5405004128863bc1c79ac9bf8b228b04f9ad3 Mon Sep 17 00:00:00 2001 From: q-posev Date: Tue, 3 May 2022 16:48:27 +0200 Subject: [PATCH 082/111] Add SWIG and pyqmckl ingredients for Autotools --- Makefile.am | 25 ++++++++- configure.ac | 2 + m4/ax_pkg_swig.m4 | 139 ++++++++++++++++++++++++++++++++++++++++++++++ 3 files changed, 165 insertions(+), 1 deletion(-) create mode 100644 m4/ax_pkg_swig.m4 diff --git a/Makefile.am b/Makefile.am index d60766e..3843e0d 100644 --- a/Makefile.am +++ b/Makefile.am @@ -170,6 +170,29 @@ cppcheck.out: $(qmckl_h) --language=c --std=c99 -rp --platform=unix64 \ -I$(srcdir)/include -I$(top_builddir)/include *.c *.h 2>../$@ -.PHONY: cppcheck +setup_py = $(srcdir)/python/setup.py +process_header_py = $(srcdir)/python/src/process_header.py +pyqmckl_py = $(srcdir)/python/pyqmckl/pyqmckl.py +test_py = $(srcdir)/python/test/test_api.py +pyqmckl_wrap_c = $(srcdir)/python/src/pyqmckl_wrap.c +pyqmckl_i = $(srcdir)/python/src/pyqmckl.i +pyqmckl_include_i = $(srcdir)/python/src/pyqmckl_include.i +numpy_i = $(srcdir)/python/src/numpy.i + + +python-install: $(qmckl_h) $(pyqmckl_i) $(process_header_py) $(setup_py) + cp $(qmckl_h) python/src/ + cd python/ && \ + ./pip_install_pyqmckl.sh + +python-test: $(test_py) + cd python/test/ && \ + python test_api.py + +CLEANFILES += $(pyqmckl_wrap_c) \ + $(pyqmckl_include_i) \ + $(pyqmckl_py) + +.PHONY: cppcheck python-test python-install endif diff --git a/configure.ac b/configure.ac index fdae5dc..31322e1 100644 --- a/configure.ac +++ b/configure.ac @@ -317,6 +317,8 @@ if test "x${QMCKL_DEVEL}" != "x"; then HAS_CPPCHECK=1 fi + AX_PKG_SWIG(4.0.0, [], AC_MSG_WARN([SWIG is required to build Python API.]) ) + fi # Enable Verificarlo tests diff --git a/m4/ax_pkg_swig.m4 b/m4/ax_pkg_swig.m4 new file mode 100644 index 0000000..b1f77f0 --- /dev/null +++ b/m4/ax_pkg_swig.m4 @@ -0,0 +1,139 @@ +# =========================================================================== +# https://www.gnu.org/software/autoconf-archive/ax_pkg_swig.html +# =========================================================================== +# +# SYNOPSIS +# +# AX_PKG_SWIG([major.minor.micro], [action-if-found], [action-if-not-found]) +# +# DESCRIPTION +# +# This macro searches for a SWIG installation on your system. If found, +# then SWIG is AC_SUBST'd; if not found, then $SWIG is empty. If SWIG is +# found, then SWIG_LIB is set to the SWIG library path, and AC_SUBST'd. +# +# You can use the optional first argument to check if the version of the +# available SWIG is greater than or equal to the value of the argument. It +# should have the format: N[.N[.N]] (N is a number between 0 and 999. Only +# the first N is mandatory.) If the version argument is given (e.g. +# 1.3.17), AX_PKG_SWIG checks that the swig package is this version number +# or higher. +# +# As usual, action-if-found is executed if SWIG is found, otherwise +# action-if-not-found is executed. +# +# In configure.in, use as: +# +# AX_PKG_SWIG(1.3.17, [], [ AC_MSG_ERROR([SWIG is required to build..]) ]) +# AX_SWIG_ENABLE_CXX +# AX_SWIG_MULTI_MODULE_SUPPORT +# AX_SWIG_PYTHON +# +# LICENSE +# +# Copyright (c) 2008 Sebastian Huber +# Copyright (c) 2008 Alan W. Irwin +# Copyright (c) 2008 Rafael Laboissiere +# Copyright (c) 2008 Andrew Collier +# Copyright (c) 2011 Murray Cumming +# Copyright (c) 2021 Vincent Danjean +# +# This program is free software; you can redistribute it and/or modify it +# under the terms of the GNU General Public License as published by the +# Free Software Foundation; either version 2 of the License, or (at your +# option) any later version. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General +# Public License for more details. +# +# You should have received a copy of the GNU General Public License along +# with this program. If not, see . +# +# As a special exception, the respective Autoconf Macro's copyright owner +# gives unlimited permission to copy, distribute and modify the configure +# scripts that are the output of Autoconf when processing the Macro. You +# need not follow the terms of the GNU General Public License when using +# or distributing such scripts, even though portions of the text of the +# Macro appear in them. The GNU General Public License (GPL) does govern +# all other use of the material that constitutes the Autoconf Macro. +# +# This special exception to the GPL applies to versions of the Autoconf +# Macro released by the Autoconf Archive. When you make and distribute a +# modified version of the Autoconf Macro, you may extend this special +# exception to the GPL to apply to your modified version as well. + +#serial 14 + +AC_DEFUN([AX_PKG_SWIG],[ + # Find path to the "swig" executable. + AC_PATH_PROGS([SWIG],[swig swig3.0 swig2.0]) + if test -z "$SWIG" ; then + m4_ifval([$3],[$3],[:]) + elif test -z "$1" ; then + m4_ifval([$2],[$2],[:]) + else + AC_MSG_CHECKING([SWIG version]) + [swig_version=`$SWIG -version 2>&1 | grep 'SWIG Version' | sed 's/.*\([0-9][0-9]*\.[0-9][0-9]*\.[0-9][0-9]*\).*/\1/g'`] + AC_MSG_RESULT([$swig_version]) + if test -n "$swig_version" ; then + # Calculate the required version number components + [required=$1] + [required_major=`echo $required | sed 's/[^0-9].*//'`] + if test -z "$required_major" ; then + [required_major=0] + fi + [required=`echo $required. | sed 's/[0-9]*[^0-9]//'`] + [required_minor=`echo $required | sed 's/[^0-9].*//'`] + if test -z "$required_minor" ; then + [required_minor=0] + fi + [required=`echo $required. | sed 's/[0-9]*[^0-9]//'`] + [required_patch=`echo $required | sed 's/[^0-9].*//'`] + if test -z "$required_patch" ; then + [required_patch=0] + fi + # Calculate the available version number components + [available=$swig_version] + [available_major=`echo $available | sed 's/[^0-9].*//'`] + if test -z "$available_major" ; then + [available_major=0] + fi + [available=`echo $available | sed 's/[0-9]*[^0-9]//'`] + [available_minor=`echo $available | sed 's/[^0-9].*//'`] + if test -z "$available_minor" ; then + [available_minor=0] + fi + [available=`echo $available | sed 's/[0-9]*[^0-9]//'`] + [available_patch=`echo $available | sed 's/[^0-9].*//'`] + if test -z "$available_patch" ; then + [available_patch=0] + fi + # Convert the version tuple into a single number for easier comparison. + # Using base 100 should be safe since SWIG internally uses BCD values + # to encode its version number. + required_swig_vernum=`expr $required_major \* 10000 \ + \+ $required_minor \* 100 \+ $required_patch` + available_swig_vernum=`expr $available_major \* 10000 \ + \+ $available_minor \* 100 \+ $available_patch` + + if test $available_swig_vernum -lt $required_swig_vernum; then + AC_MSG_WARN([SWIG version >= $1 is required. You have $swig_version.]) + SWIG='' + m4_ifval([$3],[$3],[]) + else + AC_MSG_CHECKING([for SWIG library]) + SWIG_LIB=`$SWIG -swiglib` + AC_MSG_RESULT([$SWIG_LIB]) + m4_ifval([$2],[$2],[]) + fi + else + AC_MSG_WARN([cannot determine SWIG version]) + SWIG='' + m4_ifval([$3],[$3],[]) + fi + fi + AC_SUBST([SWIG_LIB]) +]) + From abc7e8e11de14f9e9947f2f4b85c453c1e845460 Mon Sep 17 00:00:00 2001 From: q-posev Date: Wed, 4 May 2022 10:54:51 +0200 Subject: [PATCH 083/111] Add exit codes to the Python API --- python/src/process_header.py | 12 +++++++++++- python/src/pyqmckl.i | 2 +- python/test/test_api.py | 12 ++++++------ 3 files changed, 18 insertions(+), 8 deletions(-) diff --git a/python/src/process_header.py b/python/src/process_header.py index 9544916..07a2966 100644 --- a/python/src/process_header.py +++ b/python/src/process_header.py @@ -11,11 +11,16 @@ func_name = '' arrays = {} numbers = {} qmckl_public_api = [] - +qmckl_errors = [] with open("qmckl.h", 'r') as f_in: for line in f_in: + # get the errors but without the type cast because SWIG does not recognize it + if '#define' in line and 'qmckl_exit_code' in line: + qmckl_errors.append(line.strip().replace('(qmckl_exit_code)','')) + continue + if get_name: words = line.strip().split() if '(' in words[0]: @@ -142,6 +147,11 @@ processed = list(arrays.keys()) + list(numbers.keys()) with open("pyqmckl_include.i", 'w') as f_out: + # write the list of errors as constants without the type cast + for e in qmckl_errors: + line = e.replace('#define', '%constant qmckl_exit_code').replace('(','=').replace(')',';') + f_out.write(line + '\n') + swig_type = '' for v in numbers.values(): diff --git a/python/src/pyqmckl.i b/python/src/pyqmckl.i index 04c45a6..1627210 100644 --- a/python/src/pyqmckl.i +++ b/python/src/pyqmckl.i @@ -52,7 +52,7 @@ if sizeof(result) == sizeof(qmckl_exit_code), e.g. for functions that return non */ %exception { $action - if (result != 0 && sizeof(result) == sizeof(qmckl_exit_code)) { + if (result != QMCKL_SUCCESS && sizeof(result) == sizeof(qmckl_exit_code)) { SWIG_exception_fail(SWIG_RuntimeError, qmckl_string_of_error(result)); } } diff --git a/python/test/test_api.py b/python/test/test_api.py index 4efb9cc..69c7a5e 100644 --- a/python/test/test_api.py +++ b/python/test/test_api.py @@ -21,30 +21,30 @@ ctx = pq.qmckl_context_create() fname = join('data', 'Alz_small.h5') rc = pq.qmckl_trexio_read(ctx, fname) -assert rc==0 +assert rc==pq.QMCKL_SUCCESS print(pq.qmckl_string_of_error(rc)) rc = pq.qmckl_set_electron_walk_num(ctx, walk_num) -assert rc==0 +assert rc==pq.QMCKL_SUCCESS rc, mo_num = pq.qmckl_get_mo_basis_mo_num(ctx) -assert rc==0 +assert rc==pq.QMCKL_SUCCESS rc = pq.qmckl_set_electron_coord(ctx, 'T', coord) -assert rc==0 +assert rc==pq.QMCKL_SUCCESS size_max = 5*walk_num*elec_num*mo_num rc, mo_vgl = pq.qmckl_get_mo_basis_mo_vgl(ctx, size_max) -assert rc==0 +assert rc==pq.QMCKL_SUCCESS start = time.clock_gettime_ns(time.CLOCK_REALTIME) for _ in range(ITERMAX): rc, mo_vgl_in = pq.qmckl_get_mo_basis_mo_vgl_inplace(ctx, size_max) - assert rc==0 + assert rc==pq.QMCKL_SUCCESS end = time.clock_gettime_ns(time.CLOCK_REALTIME) From 04367c1824be745af2d4fdb579322a2d70504726 Mon Sep 17 00:00:00 2001 From: q-posev Date: Wed, 4 May 2022 11:47:30 +0200 Subject: [PATCH 084/111] More Python-ic error handling --- python/src/pyqmckl.i | 17 +++++++++++++++-- python/test/test_api.py | 29 ++++++++++++++--------------- 2 files changed, 29 insertions(+), 17 deletions(-) diff --git a/python/src/pyqmckl.i b/python/src/pyqmckl.i index 1627210..df36681 100644 --- a/python/src/pyqmckl.i +++ b/python/src/pyqmckl.i @@ -45,21 +45,34 @@ import_array(); /* exception.i is a generic (language-independent) module */ %include "exception.i" -/* Error handling + +/* Error handling */ +%typemap(out) qmckl_exit_code %{ + if ($1 != QMCKL_SUCCESS) { + SWIG_exception(SWIG_RuntimeError, qmckl_string_of_error($1)); + } + $result = Py_None; + Py_INCREF(Py_None); /* Py_None is a singleton so increment its reference if used. */ +%} + +/* More swig-y solution (e.g. compatible beyond Python) BUT it does not consume the qmckl_exit_code output as the solution above TODO: the sizeof() check below if a dummy workaround It is good to skip exception raise for functions like context_create and others, but might fail if sizeof(result) == sizeof(qmckl_exit_code), e.g. for functions that return non-zero integers or floats */ +/* %exception { $action if (result != QMCKL_SUCCESS && sizeof(result) == sizeof(qmckl_exit_code)) { SWIG_exception_fail(SWIG_RuntimeError, qmckl_string_of_error(result)); } } - +*/ /* The exception handling above does not work for void functions like lock/unlock so exclude them for now */ +/* %ignore qmckl_lock; %ignore qmckl_unlock; +*/ /* Parse the header files to generate wrappers */ %include "qmckl.h" diff --git a/python/test/test_api.py b/python/test/test_api.py index 69c7a5e..99c57d8 100644 --- a/python/test/test_api.py +++ b/python/test/test_api.py @@ -18,33 +18,32 @@ ITERMAX = 10 ctx = pq.qmckl_context_create() +try: + pq.qmckl_trexio_read(ctx, 'fake.h5') +except RuntimeError: + print('Error handling check: passed') + fname = join('data', 'Alz_small.h5') -rc = pq.qmckl_trexio_read(ctx, fname) -assert rc==pq.QMCKL_SUCCESS -print(pq.qmckl_string_of_error(rc)) +pq.qmckl_trexio_read(ctx, fname) +print('trexio_read: passed') -rc = pq.qmckl_set_electron_walk_num(ctx, walk_num) -assert rc==pq.QMCKL_SUCCESS +pq.qmckl_set_electron_walk_num(ctx, walk_num) -rc, mo_num = pq.qmckl_get_mo_basis_mo_num(ctx) -assert rc==pq.QMCKL_SUCCESS +mo_num = pq.qmckl_get_mo_basis_mo_num(ctx) +assert mo_num == 404 -rc = pq.qmckl_set_electron_coord(ctx, 'T', coord) -assert rc==pq.QMCKL_SUCCESS +pq.qmckl_set_electron_coord(ctx, 'T', coord) size_max = 5*walk_num*elec_num*mo_num - - -rc, mo_vgl = pq.qmckl_get_mo_basis_mo_vgl(ctx, size_max) -assert rc==pq.QMCKL_SUCCESS +mo_vgl = pq.qmckl_get_mo_basis_mo_vgl(ctx, size_max) +assert mo_vgl.size == size_max start = time.clock_gettime_ns(time.CLOCK_REALTIME) for _ in range(ITERMAX): - rc, mo_vgl_in = pq.qmckl_get_mo_basis_mo_vgl_inplace(ctx, size_max) - assert rc==pq.QMCKL_SUCCESS + mo_vgl_in = pq.qmckl_get_mo_basis_mo_vgl_inplace(ctx, size_max) end = time.clock_gettime_ns(time.CLOCK_REALTIME) From c9450bb1a79357827ed90b8eb5eca882c04943be Mon Sep 17 00:00:00 2001 From: q-posev Date: Wed, 4 May 2022 15:06:37 +0200 Subject: [PATCH 085/111] Rename the imported functions and get rid of Python package for now --- python/{pyqmckl => }/_version.py | 0 python/manual_install_pyqmckl.sh | 6 ++--- python/pip_install_pyqmckl.sh | 6 ++++- python/pyqmckl/__init__.py | 2 -- python/setup.py | 44 ++++++++++---------------------- python/src/pyqmckl.i | 7 ++++- python/test/test_api.py | 20 +++++++-------- 7 files changed, 38 insertions(+), 47 deletions(-) rename python/{pyqmckl => }/_version.py (100%) delete mode 100644 python/pyqmckl/__init__.py diff --git a/python/pyqmckl/_version.py b/python/_version.py similarity index 100% rename from python/pyqmckl/_version.py rename to python/_version.py diff --git a/python/manual_install_pyqmckl.sh b/python/manual_install_pyqmckl.sh index f3b48e6..24f5c6a 100755 --- a/python/manual_install_pyqmckl.sh +++ b/python/manual_install_pyqmckl.sh @@ -9,15 +9,15 @@ set -e cd src/ # compile the wrapper code -cc -c -fPIC `pkg-config --cflags qmckl` -I/usr/include/python3.8 pyqmckl_wrap.c -o pyqmckl_wrap.o +cc -c -fPIC `pkg-config --cflags qmckl` -I/usr/include/python3.8 qmckl_wrap.c -o qmckl_wrap.o # link against the previously installed QMCkl library (as detected by pkg-config) -cc -shared pyqmckl_wrap.o `pkg-config --libs qmckl` -o _pyqmckl.so +cc -shared pyqmckl_wrap.o `pkg-config --libs qmckl` -o _qmckl.so cd .. # copy the produced files into the test dir -cp src/_pyqmckl.so src/pyqmckl.py test/ +cp src/_qmckl.so src/qmckl.py test/ # run tests cd test/ diff --git a/python/pip_install_pyqmckl.sh b/python/pip_install_pyqmckl.sh index 5559d65..846d571 100755 --- a/python/pip_install_pyqmckl.sh +++ b/python/pip_install_pyqmckl.sh @@ -6,8 +6,12 @@ set -e ./build_pyqmckl.sh # copy swig-produced pyqmckl.py module into the pyqmckl/ folder -cp src/pyqmckl.py pyqmckl/ +#cp src/qmckl.py qmckl/ +cp src/qmckl.py ./ # install using pip pip install . +cd test +python test_api.py +cd .. diff --git a/python/pyqmckl/__init__.py b/python/pyqmckl/__init__.py deleted file mode 100644 index e797b17..0000000 --- a/python/pyqmckl/__init__.py +++ /dev/null @@ -1,2 +0,0 @@ -from .pyqmckl import * -from ._version import __version__ diff --git a/python/setup.py b/python/setup.py index 2cf89db..59a7256 100644 --- a/python/setup.py +++ b/python/setup.py @@ -1,6 +1,6 @@ #!/usr/bin/env python3 """ -setup.py file for pyqmckl package +setup.py file for qmckl package """ from setuptools import setup, Extension @@ -11,49 +11,33 @@ from os.path import join with open("README.md", "r") as fh: long_description = fh.read() -# Read the version string from the file -VERSIONFILE = "pyqmckl/_version.py" -try: - exec(open(VERSIONFILE).read()) -except: - raise IOError("Could not open the version file %s." % (VERSIONFILE, )) - -version_r = __version__ -if not version_r: - raise RuntimeError("Unable to find a version string in %s." % (VERSIONFILE, )) - - # Define the name of the Python package -mod_name = 'pyqmckl' - +MODULE_NAME = "qmckl" # Define pyqmckl extension module based on SWIG interface file (requires qmckl.h) -pyqmckl_module = Extension(name = mod_name + '._' + mod_name, - sources = [ join('src', mod_name + '_wrap.c') ], +pyqmckl_module = Extension(name = "._" + MODULE_NAME, + sources = [ join("src", MODULE_NAME + "_wrap.c") ], #include_dirs = [numpy_includedir], #library_dirs = [], - #runtime_library_dirs = [], - libraries = ['qmckl'], - extra_compile_args = ['-Wall'], + libraries = ["qmckl"], + extra_compile_args = ["-Wall"], #extra_link_args = [h5_ldflags], - #swig_opts = ['-py3' , '-builtin'], - depends = [ join('src', 'qmckl.h') ], - language = 'c' + depends = [ join("src", "qmckl.h") ], + language = "c" ) -setup(name = mod_name, - version = version_r, +setup(name = MODULE_NAME, + version = "0.2.0", author = "TREX-CoE", author_email = "posenitskiy@irsamc.ups-tlse.fr", description = """Python API of the QMCkl library""", long_description = long_description, long_description_content_type = "text/markdown", ext_modules = [pyqmckl_module], - py_modules = [mod_name], - packages = [mod_name], - url = 'https://github.com/TREX-CoE/qmckl', - license = 'BSD', + py_modules = [MODULE_NAME], + url = "https://github.com/TREX-CoE/qmckl", + license = "BSD", classifiers=[ "Intended Audience :: Science/Research", "Intended Audience :: Developers", @@ -69,5 +53,5 @@ setup(name = mod_name, "Operating System :: MacOS" ], python_requires = ">=3.0", - install_requires = ['numpy>=1.17.3'] + install_requires = ["numpy>=1.17.3"] ) diff --git a/python/src/pyqmckl.i b/python/src/pyqmckl.i index df36681..7a26756 100644 --- a/python/src/pyqmckl.i +++ b/python/src/pyqmckl.i @@ -1,4 +1,4 @@ -%module pyqmckl +%module qmckl /* Define SWIGWORDSIZE in order to properly align long integers on 64-bit system */ #define SWIGWORDSIZE64 %{ @@ -7,6 +7,11 @@ #include "qmckl.h" %} +/* + * Get rid of the function prefixes, as the scripting language will use + * the module's namespace. + */ +%rename("%(strip:[qmckl_])s") ""; /* Include stdint to recognize types from stdint.h */ %include diff --git a/python/test/test_api.py b/python/test/test_api.py index 99c57d8..2c85456 100644 --- a/python/test/test_api.py +++ b/python/test/test_api.py @@ -1,13 +1,13 @@ """ This is the test of the Python API of the QMCkl library. -It is the `bench_mos.c` C code adapted from the `qmckl_bench` +It is the `bench_mos.c` C code adapted from the `bench` repo and translated into Python with some modifications. """ from os.path import join import time -import pyqmckl as pq +import qmckl as pq from data.data import coord @@ -16,34 +16,34 @@ elec_num = 158 ITERMAX = 10 -ctx = pq.qmckl_context_create() +ctx = pq.context_create() try: - pq.qmckl_trexio_read(ctx, 'fake.h5') + pq.trexio_read(ctx, 'fake.h5') except RuntimeError: print('Error handling check: passed') fname = join('data', 'Alz_small.h5') -pq.qmckl_trexio_read(ctx, fname) +pq.trexio_read(ctx, fname) print('trexio_read: passed') -pq.qmckl_set_electron_walk_num(ctx, walk_num) +pq.set_electron_walk_num(ctx, walk_num) -mo_num = pq.qmckl_get_mo_basis_mo_num(ctx) +mo_num = pq.get_mo_basis_mo_num(ctx) assert mo_num == 404 -pq.qmckl_set_electron_coord(ctx, 'T', coord) +pq.set_electron_coord(ctx, 'T', coord) size_max = 5*walk_num*elec_num*mo_num -mo_vgl = pq.qmckl_get_mo_basis_mo_vgl(ctx, size_max) +mo_vgl = pq.get_mo_basis_mo_vgl(ctx, size_max) assert mo_vgl.size == size_max start = time.clock_gettime_ns(time.CLOCK_REALTIME) for _ in range(ITERMAX): - mo_vgl_in = pq.qmckl_get_mo_basis_mo_vgl_inplace(ctx, size_max) + mo_vgl_in = pq.get_mo_basis_mo_vgl_inplace(ctx, size_max) end = time.clock_gettime_ns(time.CLOCK_REALTIME) From a733990fb40dd3895d4c097b75912ee8cbcb0c9b Mon Sep 17 00:00:00 2001 From: q-posev Date: Wed, 4 May 2022 15:07:41 +0200 Subject: [PATCH 086/111] Disable multi-threading via GIL --- python/build_pyqmckl.sh | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/python/build_pyqmckl.sh b/python/build_pyqmckl.sh index b85aed3..22916c8 100755 --- a/python/build_pyqmckl.sh +++ b/python/build_pyqmckl.sh @@ -26,6 +26,8 @@ for file in $SWIG_LIST; do done # run SWIG interface file to produce the Python wrappers -swig -python -py3 -builtin -threads -o pyqmckl_wrap.c pyqmckl.i +# `-threads` to release GIL before the call to C functions (for multi-threading) +# `-builtin` to activate Python-ic built-in types +swig -python -py3 -builtin -o qmckl_wrap.c pyqmckl.i cd .. From de443ff30b0365e7b4ffaf15c82f4248a62e40f4 Mon Sep 17 00:00:00 2001 From: q-posev Date: Wed, 4 May 2022 15:14:16 +0200 Subject: [PATCH 087/111] Add CI for Python API --- .github/workflows/test-build.yml | 15 +++++++++++++++ python/_version.py | 1 - 2 files changed, 15 insertions(+), 1 deletion(-) delete mode 100644 python/_version.py diff --git a/.github/workflows/test-build.yml b/.github/workflows/test-build.yml index c7af73f..c4ea4aa 100644 --- a/.github/workflows/test-build.yml +++ b/.github/workflows/test-build.yml @@ -60,6 +60,21 @@ jobs: run: make distcheck working-directory: _build + - name: Setup the virtual environment + run: | + python3 -m venv --clear pyqmckl + source pyqmckl/bin/activate + + - name: Install the Python requirements + run: pip install -r requirements.txt + working-directory: python + + - name: Install the Python API + run: make python-install + + - name: Test the Python API + run: make python-test + x86_macos: runs-on: macos-latest diff --git a/python/_version.py b/python/_version.py deleted file mode 100644 index d3ec452..0000000 --- a/python/_version.py +++ /dev/null @@ -1 +0,0 @@ -__version__ = "0.2.0" From 9c38d7914cbc08f1d3229b19553a42c6c25d30fe Mon Sep 17 00:00:00 2001 From: q-posev Date: Wed, 4 May 2022 15:29:35 +0200 Subject: [PATCH 088/111] Fix CI --- .github/workflows/test-build.yml | 3 +++ Makefile.am | 6 +++--- 2 files changed, 6 insertions(+), 3 deletions(-) diff --git a/.github/workflows/test-build.yml b/.github/workflows/test-build.yml index c4ea4aa..cb34a95 100644 --- a/.github/workflows/test-build.yml +++ b/.github/workflows/test-build.yml @@ -44,6 +44,7 @@ jobs: cd _build ../configure --enable-silent-rules --enable-debug make -j 4 + make install - name: Run test run: make -j 4 check @@ -71,9 +72,11 @@ jobs: - name: Install the Python API run: make python-install + working-directory: _build - name: Test the Python API run: make python-test + working-directory: _build x86_macos: diff --git a/Makefile.am b/Makefile.am index 3843e0d..6065675 100644 --- a/Makefile.am +++ b/Makefile.am @@ -181,12 +181,12 @@ numpy_i = $(srcdir)/python/src/numpy.i python-install: $(qmckl_h) $(pyqmckl_i) $(process_header_py) $(setup_py) - cp $(qmckl_h) python/src/ - cd python/ && \ + cp $(qmckl_h) $(srcdir)/python/src/ + cd $(srcdir)/python/ && \ ./pip_install_pyqmckl.sh python-test: $(test_py) - cd python/test/ && \ + cd $(srcdir)/python/test/ && \ python test_api.py CLEANFILES += $(pyqmckl_wrap_c) \ From c69513cdc56f2a6cada5f15d734e5d395c5b17e7 Mon Sep 17 00:00:00 2001 From: q-posev Date: Wed, 4 May 2022 15:43:50 +0200 Subject: [PATCH 089/111] Fix Makefile --- Makefile.am | 10 +++++----- python/build_pyqmckl.sh | 6 +++--- python/pip_install_pyqmckl.sh | 3 --- 3 files changed, 8 insertions(+), 11 deletions(-) diff --git a/Makefile.am b/Makefile.am index 6065675..52ccd7f 100644 --- a/Makefile.am +++ b/Makefile.am @@ -172,9 +172,9 @@ cppcheck.out: $(qmckl_h) setup_py = $(srcdir)/python/setup.py process_header_py = $(srcdir)/python/src/process_header.py -pyqmckl_py = $(srcdir)/python/pyqmckl/pyqmckl.py +qmckl_py = $(srcdir)/python/qmckl.py test_py = $(srcdir)/python/test/test_api.py -pyqmckl_wrap_c = $(srcdir)/python/src/pyqmckl_wrap.c +qmckl_wrap_c = $(srcdir)/python/src/qmckl_wrap.c pyqmckl_i = $(srcdir)/python/src/pyqmckl.i pyqmckl_include_i = $(srcdir)/python/src/pyqmckl_include.i numpy_i = $(srcdir)/python/src/numpy.i @@ -189,9 +189,9 @@ python-test: $(test_py) cd $(srcdir)/python/test/ && \ python test_api.py -CLEANFILES += $(pyqmckl_wrap_c) \ - $(pyqmckl_include_i) \ - $(pyqmckl_py) +CLEANFILES += $(qmckl_wrap_c) \ + $(qmckl_py) \ + $(pyqmckl_include_i) .PHONY: cppcheck python-test python-install diff --git a/python/build_pyqmckl.sh b/python/build_pyqmckl.sh index 22916c8..961db80 100755 --- a/python/build_pyqmckl.sh +++ b/python/build_pyqmckl.sh @@ -3,13 +3,13 @@ set -e set -x -cp ../include/qmckl.h src/ +#cp ../include/qmckl.h src/ cd src/ # check if qmckl header exists if [[ ! -f 'qmckl.h' ]]; then - echo "qmckl.h NOT FOUND" + echo "qmckl.h NOT FOUND in the src/ directory" exit 1 fi @@ -20,7 +20,7 @@ python process_header.py SWIG_LIST='pyqmckl.i pyqmckl_include.i numpy.i' for file in $SWIG_LIST; do if [[ ! -f $file ]]; then - echo "$file NOT FOUND" + echo "$file NOT FOUND in the src/ directory" exit 1 fi done diff --git a/python/pip_install_pyqmckl.sh b/python/pip_install_pyqmckl.sh index 846d571..6af48a4 100755 --- a/python/pip_install_pyqmckl.sh +++ b/python/pip_install_pyqmckl.sh @@ -12,6 +12,3 @@ cp src/qmckl.py ./ # install using pip pip install . -cd test -python test_api.py -cd .. From c531feeb54a4baba9896e220d8ea2a3689bf46a3 Mon Sep 17 00:00:00 2001 From: q-posev Date: Wed, 4 May 2022 15:51:40 +0200 Subject: [PATCH 090/111] Fix CI --- .github/workflows/test-build.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/test-build.yml b/.github/workflows/test-build.yml index cb34a95..543abf8 100644 --- a/.github/workflows/test-build.yml +++ b/.github/workflows/test-build.yml @@ -44,7 +44,7 @@ jobs: cd _build ../configure --enable-silent-rules --enable-debug make -j 4 - make install + sudo make install - name: Run test run: make -j 4 check From 7651d19f2269a8be1660f7b16f4345f3756ee8ae Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 4 May 2022 16:41:16 +0200 Subject: [PATCH 091/111] Out of source build of python --- Makefile.am | 37 +++++++++++++------ python/README.md | 24 ++++++------ python/build_pyqmckl.sh | 33 ----------------- ...all_pyqmckl.sh => manual_install_qmckl.sh} | 4 +- python/pip_install_pyqmckl.sh | 14 ------- python/setup.py | 6 +-- python/src/process_header.py | 17 +++++---- python/src/{pyqmckl.i => qmckl.i} | 0 8 files changed, 52 insertions(+), 83 deletions(-) delete mode 100755 python/build_pyqmckl.sh rename python/{manual_install_pyqmckl.sh => manual_install_qmckl.sh} (82%) delete mode 100755 python/pip_install_pyqmckl.sh rename python/src/{pyqmckl.i => qmckl.i} (100%) diff --git a/Makefile.am b/Makefile.am index 52ccd7f..6d7171a 100644 --- a/Makefile.am +++ b/Makefile.am @@ -65,7 +65,7 @@ AM_CPPFLAGS += -DQMCKL_TEST_DIR=\"$(QMCKL_TEST_DIR)\" lib_LTLIBRARIES = src/libqmckl.la src_libqmckl_la_SOURCES = $(qmckl_h) $(src_qmckl_f) $(C_FILES) $(F_FILES) $(H_PRIVATE_FUNC_FILES) $(H_PRIVATE_TYPE_FILES) -src_libqmckl_la_LDFLAGS = $(LDFLAGS) +src_libqmckl_la_LDFLAGS = $(LDFLAGS) CLEANFILES+=$(test_qmckl_fo) $(src_qmckl_fo) $(test_qmckl_o) $(src_qmckl_o) $(FH_TYPE_FILES) $(FH_FUNC_FILES) @@ -172,26 +172,39 @@ cppcheck.out: $(qmckl_h) setup_py = $(srcdir)/python/setup.py process_header_py = $(srcdir)/python/src/process_header.py -qmckl_py = $(srcdir)/python/qmckl.py test_py = $(srcdir)/python/test/test_api.py -qmckl_wrap_c = $(srcdir)/python/src/qmckl_wrap.c -pyqmckl_i = $(srcdir)/python/src/pyqmckl.i -pyqmckl_include_i = $(srcdir)/python/src/pyqmckl_include.i +qmckl_i = $(srcdir)/python/src/qmckl.i numpy_i = $(srcdir)/python/src/numpy.i +qmckl_wrap_c = python/src/qmckl_wrap.c +qmckl_include_i = python/src/qmckl_include.i +qmckl_py = python/qmckl/qmckl.py + +$(qmckl_include_i): $(qmckl_h) $(process_header_py) + $(MKDIR_P) python/src + python $(process_header_py) $(qmckl_h) + mv qmckl_include.i $(qmckl_include_i) -python-install: $(qmckl_h) $(pyqmckl_i) $(process_header_py) $(setup_py) - cp $(qmckl_h) $(srcdir)/python/src/ - cd $(srcdir)/python/ && \ - ./pip_install_pyqmckl.sh +$(qmckl_py): $(qmckl_i) $(qmckl_include_i) + swig -Iinclude -Ipython/src -python -py3 -builtin -o $(qmckl_wrap_c) $(qmckl_i) + +$(qmckl_wrap_c): $(qmckl_py) + +python-install: $(qmckl_h) $(qmckl_i) $(setup_py) $(qmckl_py) $(qmckl_wrap_c) + $(MKDIR_P) python/src + cd python ; \ + [[ ! -f pyproject.toml ]] && \ + cp $(abs_srcdir)/python/{pyproject.toml,requirements.txt,README.md,setup.py} . ; \ + cp src/qmckl.py . ; \ + pip install . python-test: $(test_py) - cd $(srcdir)/python/test/ && \ + cd $(abs_srcdir)/python/test/ && \ python test_api.py CLEANFILES += $(qmckl_wrap_c) \ - $(qmckl_py) \ - $(pyqmckl_include_i) + $(qmckl_include_i) \ + $(qmckl_py) .PHONY: cppcheck python-test python-install diff --git a/python/README.md b/python/README.md index 9d468ef..8dc41bb 100644 --- a/python/README.md +++ b/python/README.md @@ -12,31 +12,31 @@ ## Manual installation 1. Install the QMCkl library (see upstream instructions) -2. `./manual_install_pyqmckl.sh` which should do the following -3. Copy the produced `_pyqmckl.so` and `pyqmckl.py` files into your working directory and do not forget to `import pyqmckl` in your Python scripts +2. `./manual_install_qmckl.sh` which should do the following +3. Copy the produced `_qmckl.so` and `qmckl.py` files into your working directory and do not forget to `import qmckl` in your Python scripts The second step executes the following under the hood: -1. `./build_pyqmckl.sh` -2. ` -I/usr/include/python3.8 -c -fPIC pyqmckl_wrap.c` to compile the wrapper code into an object file using the `` (replace with your C compiler, e.g. `gcc`) on your machine -3. ` -shared pyqmckl_wrap.o -lqmckl -o _pyqmckl.so` to produce the final C extension (this requires the `qmckl` library to be installed and present in the linking paths together with all its dependencies like `trexio`) +1. `./build_qmckl.sh` +2. ` -I/usr/include/python3.8 -c -fPIC qmckl_wrap.c` to compile the wrapper code into an object file using the `` (replace with your C compiler, e.g. `gcc`) on your machine +3. ` -shared qmckl_wrap.o -lqmckl -o _qmckl.so` to produce the final C extension (this requires the `qmckl` library to be installed and present in the linking paths together with all its dependencies like `trexio`) ## Python-ic installation (recommended) 1. Install the QMCkl library (see upstream instructions) -2. `./pip_install_pyqmckl.sh` +2. `./pip_install_qmckl.sh` -The last step runs `./build_pyqmckl.sh`, copies the result into the `pyqmckl/` directory and -then runs `pip install .` to install the `pyqmckl` Python package in your environment. +The last step runs `./build_qmckl.sh`, copies the result into the `qmckl/` directory and +then runs `pip install .` to install the `qmckl` Python package in your environment. ## SWIG pre-processing -Both aforementioned steps call `build_pyqmckl.sh` script which does the following pre-processing for SWIG +Both aforementioned steps call `build_qmckl.sh` script which does the following pre-processing for SWIG 1. Copy the latest `qmckl.h` file fron `include/` into the `src/` directory -2. `python process_header.py` to generate `pyqmckl_include.i` list of SWIG patterns -3. `swig -python -py3 -builtin -threads -o pyqmckl_wrap.c pyqmckl.i` to generate the SWIG wrapper code in C and `pyqmckl.py` module in Python. -**Note:** for this to work three files have to be present in the working directory: `pyqmckl.i`, `pyqmckl_include.i` and `numpy.i`. +2. `python process_header.py` to generate `qmckl_include.i` list of SWIG patterns +3. `swig -python -py3 -builtin -threads -o qmckl_wrap.c qmckl.i` to generate the SWIG wrapper code in C and `qmckl.py` module in Python. +**Note:** for this to work three files have to be present in the working directory: `qmckl.i`, `qmckl_include.i` and `numpy.i`. diff --git a/python/build_pyqmckl.sh b/python/build_pyqmckl.sh deleted file mode 100755 index 961db80..0000000 --- a/python/build_pyqmckl.sh +++ /dev/null @@ -1,33 +0,0 @@ -#!/bin/bash - -set -e -set -x - -#cp ../include/qmckl.h src/ - -cd src/ - -# check if qmckl header exists -if [[ ! -f 'qmckl.h' ]]; then - echo "qmckl.h NOT FOUND in the src/ directory" - exit 1 -fi - -# process the qmckl header file to get patterns for SWIG -python process_header.py - -# check if SWIG files exist -SWIG_LIST='pyqmckl.i pyqmckl_include.i numpy.i' -for file in $SWIG_LIST; do - if [[ ! -f $file ]]; then - echo "$file NOT FOUND in the src/ directory" - exit 1 - fi -done - -# run SWIG interface file to produce the Python wrappers -# `-threads` to release GIL before the call to C functions (for multi-threading) -# `-builtin` to activate Python-ic built-in types -swig -python -py3 -builtin -o qmckl_wrap.c pyqmckl.i - -cd .. diff --git a/python/manual_install_pyqmckl.sh b/python/manual_install_qmckl.sh similarity index 82% rename from python/manual_install_pyqmckl.sh rename to python/manual_install_qmckl.sh index 24f5c6a..ff1fff6 100755 --- a/python/manual_install_pyqmckl.sh +++ b/python/manual_install_qmckl.sh @@ -4,7 +4,7 @@ set -x set -e # swig pre-processing -./build_pyqmckl.sh +./build_qmckl.sh cd src/ @@ -12,7 +12,7 @@ cd src/ cc -c -fPIC `pkg-config --cflags qmckl` -I/usr/include/python3.8 qmckl_wrap.c -o qmckl_wrap.o # link against the previously installed QMCkl library (as detected by pkg-config) -cc -shared pyqmckl_wrap.o `pkg-config --libs qmckl` -o _qmckl.so +cc -shared qmckl_wrap.o `pkg-config --libs qmckl` -o _qmckl.so cd .. diff --git a/python/pip_install_pyqmckl.sh b/python/pip_install_pyqmckl.sh deleted file mode 100755 index 6af48a4..0000000 --- a/python/pip_install_pyqmckl.sh +++ /dev/null @@ -1,14 +0,0 @@ -#!/bin/bash - -set -x -set -e - -./build_pyqmckl.sh - -# copy swig-produced pyqmckl.py module into the pyqmckl/ folder -#cp src/qmckl.py qmckl/ -cp src/qmckl.py ./ - -# install using pip -pip install . - diff --git a/python/setup.py b/python/setup.py index 59a7256..6932d61 100644 --- a/python/setup.py +++ b/python/setup.py @@ -14,8 +14,8 @@ with open("README.md", "r") as fh: # Define the name of the Python package MODULE_NAME = "qmckl" -# Define pyqmckl extension module based on SWIG interface file (requires qmckl.h) -pyqmckl_module = Extension(name = "._" + MODULE_NAME, +# Define qmckl extension module based on SWIG interface file (requires qmckl.h) +qmckl_module = Extension(name = "._" + MODULE_NAME, sources = [ join("src", MODULE_NAME + "_wrap.c") ], #include_dirs = [numpy_includedir], #library_dirs = [], @@ -34,7 +34,7 @@ setup(name = MODULE_NAME, description = """Python API of the QMCkl library""", long_description = long_description, long_description_content_type = "text/markdown", - ext_modules = [pyqmckl_module], + ext_modules = [qmckl_module], py_modules = [MODULE_NAME], url = "https://github.com/TREX-CoE/qmckl", license = "BSD", diff --git a/python/src/process_header.py b/python/src/process_header.py index 07a2966..95a3588 100644 --- a/python/src/process_header.py +++ b/python/src/process_header.py @@ -1,6 +1,9 @@ +#!/usr/bin/env python3 import os +import sys +qmckl_h = sys.argv[1] collect = False process = False @@ -13,9 +16,9 @@ numbers = {} qmckl_public_api = [] qmckl_errors = [] -with open("qmckl.h", 'r') as f_in: +with open(qmckl_h, 'r') as f_in: for line in f_in: - + # get the errors but without the type cast because SWIG does not recognize it if '#define' in line and 'qmckl_exit_code' in line: qmckl_errors.append(line.strip().replace('(qmckl_exit_code)','')) @@ -62,11 +65,11 @@ with open("qmckl.h", 'r') as f_in: # print(pattern) continue - # if size_max is not provided then the function should deal with numbers or string + # if size_max is not provided then the function should deal with numbers or string #elif 'num' in line and 'get' in func_name: elif ';' in line and 'get' in func_name: - # special case - if 'size_max' in line: + # special case + if 'size_max' in line: continue #print(line) @@ -145,7 +148,7 @@ processed = list(arrays.keys()) + list(numbers.keys()) # print(v) -with open("pyqmckl_include.i", 'w') as f_out: +with open("qmckl_include.i", 'w') as f_out: # write the list of errors as constants without the type cast for e in qmckl_errors: @@ -154,7 +157,7 @@ with open("pyqmckl_include.i", 'w') as f_out: swig_type = '' for v in numbers.values(): - + if 'int' in v['datatype']: swig_type = 'int' elif 'float' in v['datatype'] or 'double' in v['datatype']: diff --git a/python/src/pyqmckl.i b/python/src/qmckl.i similarity index 100% rename from python/src/pyqmckl.i rename to python/src/qmckl.i From 0e3c325ccead543db48f3ffee895eb5b90c7209d Mon Sep 17 00:00:00 2001 From: q-posev Date: Wed, 4 May 2022 17:26:38 +0200 Subject: [PATCH 092/111] Fix compilation issues for non-standard prefix --- Makefile.am | 2 ++ python/setup.py | 36 +++++++++++++++++++++++++++--------- 2 files changed, 29 insertions(+), 9 deletions(-) diff --git a/Makefile.am b/Makefile.am index 6d7171a..c782ac6 100644 --- a/Makefile.am +++ b/Makefile.am @@ -196,6 +196,8 @@ python-install: $(qmckl_h) $(qmckl_i) $(setup_py) $(qmckl_py) $(qmckl_wrap_c) [[ ! -f pyproject.toml ]] && \ cp $(abs_srcdir)/python/{pyproject.toml,requirements.txt,README.md,setup.py} . ; \ cp src/qmckl.py . ; \ + export QMCKL_INCLUDEDIR="$(prefix)/include" ; \ + export QMCKL_LIBDIR="$(prefix)/lib" ; \ pip install . python-test: $(test_py) diff --git a/python/setup.py b/python/setup.py index 6932d61..13ef779 100644 --- a/python/setup.py +++ b/python/setup.py @@ -3,6 +3,7 @@ setup.py file for qmckl package """ +import os, sys from setuptools import setup, Extension from os.path import join @@ -11,19 +12,36 @@ from os.path import join with open("README.md", "r") as fh: long_description = fh.read() +# this was recommended to solve the problem of the missing numpy header files +try: + import numpy +except ImportError: + raise Exception("numpy Python package cannot be imported.") + +numpy_includedir = numpy.get_include() + # Define the name of the Python package MODULE_NAME = "qmckl" +# derive the QMCkl libdir and includedir +QMCKL_LIBDIR = os.environ.get("QMCKL_LIBDIR", None) +QMCKL_INCLUDEDIR = os.environ.get("QMCKL_INCLUDEDIR", None) + +libdir_undefined = QMCKL_LIBDIR is None or QMCKL_LIBDIR=="" +includedir_undefined = QMCKL_INCLUDEDIR is None or QMCKL_INCLUDEDIR=="" + + # Define qmckl extension module based on SWIG interface file (requires qmckl.h) -qmckl_module = Extension(name = "._" + MODULE_NAME, - sources = [ join("src", MODULE_NAME + "_wrap.c") ], - #include_dirs = [numpy_includedir], - #library_dirs = [], - libraries = ["qmckl"], - extra_compile_args = ["-Wall"], - #extra_link_args = [h5_ldflags], - depends = [ join("src", "qmckl.h") ], - language = "c" +qmckl_module = Extension(name = "._" + MODULE_NAME, + sources = [ join("src", MODULE_NAME + "_wrap.c") ], + include_dirs = [numpy_includedir, QMCKL_INCLUDEDIR], + #library_dirs = [QMCKL_LIBDIR], + runtime_library_dirs = [QMCKL_LIBDIR], + libraries = ["qmckl"], + extra_compile_args = ["-Wall"], + extra_link_args = ["-L" + QMCKL_LIBDIR], + depends = [ join("src", "qmckl.h") ], + language = "c" ) From 6b81f7965c16410a324550b69bf5166b30fdc53e Mon Sep 17 00:00:00 2001 From: q-posev Date: Wed, 4 May 2022 17:32:43 +0200 Subject: [PATCH 093/111] Fix naming issue --- python/src/qmckl.i | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/python/src/qmckl.i b/python/src/qmckl.i index 7a26756..bbc450a 100644 --- a/python/src/qmckl.i +++ b/python/src/qmckl.i @@ -46,7 +46,7 @@ import_array(); %numpy_typemaps(int64_t, NPY_INT64, int64_t) /* Include typemaps generated by the process_header.py script */ -%include "pyqmckl_include.i" +%include "qmckl_include.i" /* exception.i is a generic (language-independent) module */ %include "exception.i" From 7fd6a7322a4d084e43f858286e75b47de3070712 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 4 May 2022 17:46:49 +0200 Subject: [PATCH 094/111] Update local energy (size_max) --- org/qmckl_local_energy.org | 16 +++++++++++----- 1 file changed, 11 insertions(+), 5 deletions(-) diff --git a/org/qmckl_local_energy.org b/org/qmckl_local_energy.org index c5018c0..aaad9f2 100644 --- a/org/qmckl_local_energy.org +++ b/org/qmckl_local_energy.org @@ -1058,11 +1058,11 @@ E_L = KE + PE *** Get #+begin_src c :comments org :tangle (eval h_func) :noweb yes -qmckl_exit_code qmckl_get_local_energy(qmckl_context context, double* const local_energy); +qmckl_exit_code qmckl_get_local_energy(qmckl_context context, double* const local_energy, const int64_t size_max); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none -qmckl_exit_code qmckl_get_local_energy(qmckl_context context, double * const local_energy) { +qmckl_exit_code qmckl_get_local_energy(qmckl_context context, double * const local_energy, const int64_t size_max) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; @@ -1086,8 +1086,14 @@ qmckl_exit_code qmckl_get_local_energy(qmckl_context context, double * const loc qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; assert (ctx != NULL); - size_t sze = ctx->electron.walk_num * sizeof(double); - memcpy(local_energy, ctx->local_energy.e_local, sze); + const int64_t sze = ctx->electron.walk_num; + if (size_max < sze) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_3, + "qmckl_get_local_energy", + "input array too small"); + } + memcpy(local_energy, ctx->local_energy.e_local, sze * sizeof(double)); return QMCKL_SUCCESS; } @@ -1292,7 +1298,7 @@ end function qmckl_compute_local_energy_f double local_energy[walk_num]; -rc = qmckl_get_local_energy(context, &(local_energy[0])); +rc = qmckl_get_local_energy(context, &(local_energy[0]), walk_num); assert (rc == QMCKL_SUCCESS); #+end_src From 2ea9e504218215b089376abd3e7038e7dbe66617 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 5 Apr 2022 11:44:17 +0200 Subject: [PATCH 095/111] Fixed cppcheck --- .github/workflows/test-build.yml | 1 - org/qmckl_ao.org | 3 +- org/qmckl_blas.org | 6 +- org/qmckl_jastrow.org | 300 +++++++++++------------- org/qmckl_mo.org | 14 +- org/qmckl_sherman_morrison_woodbury.org | 2 +- 6 files changed, 154 insertions(+), 172 deletions(-) diff --git a/.github/workflows/test-build.yml b/.github/workflows/test-build.yml index c7af73f..b4e5b6c 100644 --- a/.github/workflows/test-build.yml +++ b/.github/workflows/test-build.yml @@ -4,7 +4,6 @@ on: push: branches: [ master ] pull_request: - branches: [ master ] jobs: x86_ubuntu: diff --git a/org/qmckl_ao.org b/org/qmckl_ao.org index 54c5319..2111f8e 100644 --- a/org/qmckl_ao.org +++ b/org/qmckl_ao.org @@ -2634,9 +2634,10 @@ qmckl_exit_code qmckl_finalize_basis(qmckl_context context) { } } - rc = QMCKL_SUCCESS; #ifdef HAVE_HPC rc = qmckl_finalize_basis_hpc(context); +#else + rc = QMCKL_SUCCESS; #endif return rc; diff --git a/org/qmckl_blas.org b/org/qmckl_blas.org index 9cd7e18..1cf76e4 100644 --- a/org/qmckl_blas.org +++ b/org/qmckl_blas.org @@ -84,8 +84,8 @@ are not intended to be passed to external codes. #+begin_src c :comments org :tangle (eval h_private_type) :exports none typedef struct qmckl_vector { - int64_t size; double* restrict data; + int64_t size; } qmckl_vector; #+end_src @@ -160,8 +160,8 @@ qmckl_vector_free( qmckl_context context, #+begin_src c :comments org :tangle (eval h_private_type) :exports none typedef struct qmckl_matrix { - int64_t size[2]; double* restrict data; + int64_t size[2]; } qmckl_matrix; #+end_src @@ -245,9 +245,9 @@ qmckl_matrix_free( qmckl_context context, #define QMCKL_TENSOR_ORDER_MAX 16 typedef struct qmckl_tensor { + double* restrict data; int64_t order; int64_t size[QMCKL_TENSOR_ORDER_MAX]; - double* restrict data; } qmckl_tensor; #+end_src diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 61062af..1e3c7a9 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -837,7 +837,7 @@ qmckl_set_jastrow_type_nucl_vector(qmckl_context context, } if (ctx->jastrow.type_nucl_vector != NULL) { - qmckl_exit_code rc = qmckl_free(context, ctx->jastrow.type_nucl_vector); + rc = qmckl_free(context, ctx->jastrow.type_nucl_vector); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_set_type_nucl_vector", @@ -896,7 +896,7 @@ qmckl_set_jastrow_aord_vector(qmckl_context context, } if (ctx->jastrow.aord_vector != NULL) { - qmckl_exit_code rc = qmckl_free(context, ctx->jastrow.aord_vector); + rc = qmckl_free(context, ctx->jastrow.aord_vector); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_set_ord_vector", @@ -959,7 +959,7 @@ qmckl_set_jastrow_bord_vector(qmckl_context context, } if (ctx->jastrow.bord_vector != NULL) { - qmckl_exit_code rc = qmckl_free(context, ctx->jastrow.bord_vector); + rc = qmckl_free(context, ctx->jastrow.bord_vector); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_set_ord_vector", @@ -1029,7 +1029,7 @@ qmckl_set_jastrow_cord_vector(qmckl_context context, } if (ctx->jastrow.cord_vector != NULL) { - qmckl_exit_code rc = qmckl_free(context, ctx->jastrow.cord_vector); + rc = qmckl_free(context, ctx->jastrow.cord_vector); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_set_ord_vector", @@ -1388,12 +1388,11 @@ qmckl_exit_code qmckl_provide_asymp_jasb(qmckl_context context) ctx->jastrow.asymp_jasb = asymp_jasb; } - qmckl_exit_code rc = - qmckl_compute_asymp_jasb(context, - ctx->jastrow.bord_num, - ctx->jastrow.bord_vector, - rescale_factor_kappa_ee, - ctx->jastrow.asymp_jasb); + rc = qmckl_compute_asymp_jasb(context, + ctx->jastrow.bord_num, + ctx->jastrow.bord_vector, + rescale_factor_kappa_ee, + ctx->jastrow.asymp_jasb); if (rc != QMCKL_SUCCESS) { return rc; } @@ -1470,10 +1469,6 @@ qmckl_exit_code qmckl_compute_asymp_jasb ( const double rescale_factor_kappa_ee, double* const asymp_jasb ) { - double kappa_inv, x, asym_one; - - kappa_inv = 1.0 / rescale_factor_kappa_ee; - if (context == QMCKL_NULL_CONTEXT){ return QMCKL_INVALID_CONTEXT; } @@ -1482,14 +1477,15 @@ qmckl_exit_code qmckl_compute_asymp_jasb ( return QMCKL_INVALID_ARG_2; } - asym_one = bord_vector[0] * kappa_inv / (1.0 + bord_vector[1] * kappa_inv); + const double kappa_inv = 1.0 / rescale_factor_kappa_ee; + const double asym_one = bord_vector[0] * kappa_inv / (1.0 + bord_vector[1] * kappa_inv); asymp_jasb[0] = asym_one; asymp_jasb[1] = 0.5 * asym_one; for (int i = 0 ; i <= 1; ++i) { - x = kappa_inv; + double x = kappa_inv; for (int p = 1; p < bord_num; ++p){ - x = x * kappa_inv; + x *= kappa_inv; asymp_jasb[i] = asymp_jasb[i] + bord_vector[p + 1] * x; } } @@ -1672,16 +1668,15 @@ qmckl_exit_code qmckl_provide_factor_ee(qmckl_context context) ctx->jastrow.factor_ee = factor_ee; } - qmckl_exit_code rc = - qmckl_compute_factor_ee(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->electron.up_num, - ctx->jastrow.bord_num, - ctx->jastrow.bord_vector, - ctx->electron.ee_distance_rescaled, - ctx->jastrow.asymp_jasb, - ctx->jastrow.factor_ee); + rc = qmckl_compute_factor_ee(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->electron.up_num, + ctx->jastrow.bord_num, + ctx->jastrow.bord_vector, + ctx->electron.ee_distance_rescaled, + ctx->jastrow.asymp_jasb, + ctx->jastrow.factor_ee); if (rc != QMCKL_SUCCESS) { return rc; } @@ -1990,17 +1985,16 @@ qmckl_exit_code qmckl_provide_factor_ee_deriv_e(qmckl_context context) ctx->jastrow.factor_ee_deriv_e = factor_ee_deriv_e; } - qmckl_exit_code rc = - qmckl_compute_factor_ee_deriv_e(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->electron.up_num, - ctx->jastrow.bord_num, - ctx->jastrow.bord_vector, - ctx->electron.ee_distance_rescaled, - ctx->electron.ee_distance_rescaled_deriv_e, - ctx->jastrow.asymp_jasb, - ctx->jastrow.factor_ee_deriv_e); + rc = qmckl_compute_factor_ee_deriv_e(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->electron.up_num, + ctx->jastrow.bord_num, + ctx->jastrow.bord_vector, + ctx->electron.ee_distance_rescaled, + ctx->electron.ee_distance_rescaled_deriv_e, + ctx->jastrow.asymp_jasb, + ctx->jastrow.factor_ee_deriv_e); if (rc != QMCKL_SUCCESS) { return rc; } @@ -2412,21 +2406,20 @@ qmckl_exit_code qmckl_provide_factor_en(qmckl_context context) ctx->jastrow.factor_en = factor_en; } - qmckl_exit_code rc = - qmckl_compute_factor_en(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->jastrow.type_nucl_num, - ctx->jastrow.type_nucl_vector, - ctx->jastrow.aord_num, - ctx->jastrow.aord_vector, - ctx->electron.en_distance_rescaled, - ctx->jastrow.factor_en); + rc = qmckl_compute_factor_en(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->jastrow.type_nucl_num, + ctx->jastrow.type_nucl_vector, + ctx->jastrow.aord_num, + ctx->jastrow.aord_vector, + ctx->electron.en_distance_rescaled, + ctx->jastrow.factor_en); if (rc != QMCKL_SUCCESS) { return rc; } - + ctx->jastrow.factor_en_date = ctx->date; } @@ -2720,18 +2713,17 @@ qmckl_exit_code qmckl_provide_factor_en_deriv_e(qmckl_context context) ctx->jastrow.factor_en_deriv_e = factor_en_deriv_e; } - qmckl_exit_code rc = - qmckl_compute_factor_en_deriv_e(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->jastrow.type_nucl_num, - ctx->jastrow.type_nucl_vector, - ctx->jastrow.aord_num, - ctx->jastrow.aord_vector, - ctx->electron.en_distance_rescaled, - ctx->electron.en_distance_rescaled_deriv_e, - ctx->jastrow.factor_en_deriv_e); + rc = qmckl_compute_factor_en_deriv_e(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->jastrow.type_nucl_num, + ctx->jastrow.type_nucl_vector, + ctx->jastrow.aord_num, + ctx->jastrow.aord_vector, + ctx->electron.en_distance_rescaled, + ctx->electron.en_distance_rescaled_deriv_e, + ctx->jastrow.factor_en_deriv_e); if (rc != QMCKL_SUCCESS) { return rc; } @@ -3138,14 +3130,13 @@ qmckl_exit_code qmckl_provide_een_rescaled_e(qmckl_context context) ctx->jastrow.een_rescaled_e = een_rescaled_e; } - qmckl_exit_code rc = - qmckl_compute_een_rescaled_e(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->jastrow.cord_num, - ctx->electron.rescale_factor_kappa_ee, - ctx->electron.ee_distance, - ctx->jastrow.een_rescaled_e); + rc = qmckl_compute_een_rescaled_e(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->jastrow.cord_num, + ctx->electron.rescale_factor_kappa_ee, + ctx->electron.ee_distance, + ctx->jastrow.een_rescaled_e); if (rc != QMCKL_SUCCESS) { return rc; } @@ -3470,16 +3461,15 @@ qmckl_exit_code qmckl_provide_een_rescaled_e_deriv_e(qmckl_context context) ctx->jastrow.een_rescaled_e_deriv_e = een_rescaled_e_deriv_e; } - qmckl_exit_code rc = - qmckl_compute_factor_een_rescaled_e_deriv_e(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->jastrow.cord_num, - ctx->electron.rescale_factor_kappa_ee, - ctx->electron.coord_new.data, - ctx->electron.ee_distance, - ctx->jastrow.een_rescaled_e, - ctx->jastrow.een_rescaled_e_deriv_e); + rc = qmckl_compute_factor_een_rescaled_e_deriv_e(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->jastrow.cord_num, + ctx->electron.rescale_factor_kappa_ee, + ctx->electron.coord_new.data, + ctx->electron.ee_distance, + ctx->jastrow.een_rescaled_e, + ctx->jastrow.een_rescaled_e_deriv_e); if (rc != QMCKL_SUCCESS) { return rc; } @@ -3849,15 +3839,14 @@ qmckl_exit_code qmckl_provide_een_rescaled_n(qmckl_context context) ctx->jastrow.een_rescaled_n = een_rescaled_n; } - qmckl_exit_code rc = - qmckl_compute_een_rescaled_n(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->jastrow.cord_num, - ctx->electron.rescale_factor_kappa_en, - ctx->electron.en_distance, - ctx->jastrow.een_rescaled_n); + rc = qmckl_compute_een_rescaled_n(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->jastrow.cord_num, + ctx->electron.rescale_factor_kappa_en, + ctx->electron.en_distance, + ctx->jastrow.een_rescaled_n); if (rc != QMCKL_SUCCESS) { return rc; } @@ -4165,18 +4154,17 @@ qmckl_exit_code qmckl_provide_een_rescaled_n_deriv_e(qmckl_context context) ctx->jastrow.een_rescaled_n_deriv_e = een_rescaled_n_deriv_e; } - qmckl_exit_code rc = - qmckl_compute_factor_een_rescaled_n_deriv_e(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->jastrow.cord_num, - ctx->electron.rescale_factor_kappa_en, - ctx->electron.coord_new.data, - ctx->nucleus.coord.data, - ctx->electron.en_distance, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.een_rescaled_n_deriv_e); + rc = qmckl_compute_factor_een_rescaled_n_deriv_e(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->jastrow.cord_num, + ctx->electron.rescale_factor_kappa_en, + ctx->electron.coord_new.data, + ctx->nucleus.coord.data, + ctx->electron.en_distance, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.een_rescaled_n_deriv_e); if (rc != QMCKL_SUCCESS) { return rc; } @@ -4666,14 +4654,13 @@ qmckl_exit_code qmckl_provide_cord_vect_full(qmckl_context context) ctx->jastrow.cord_vect_full = cord_vect_full; } - qmckl_exit_code rc = - qmckl_compute_cord_vect_full(context, - ctx->nucleus.num, - ctx->jastrow.dim_cord_vect, - ctx->jastrow.type_nucl_num, - ctx->jastrow.type_nucl_vector, - ctx->jastrow.cord_vector, - ctx->jastrow.cord_vect_full); + rc = qmckl_compute_cord_vect_full(context, + ctx->nucleus.num, + ctx->jastrow.dim_cord_vect, + ctx->jastrow.type_nucl_num, + ctx->jastrow.type_nucl_vector, + ctx->jastrow.cord_vector, + ctx->jastrow.cord_vect_full); if (rc != QMCKL_SUCCESS) { return rc; } @@ -4717,11 +4704,10 @@ qmckl_exit_code qmckl_provide_lkpm_combined_index(qmckl_context context) ctx->jastrow.lkpm_combined_index = lkpm_combined_index; } - qmckl_exit_code rc = - qmckl_compute_lkpm_combined_index(context, - ctx->jastrow.cord_num, - ctx->jastrow.dim_cord_vect, - ctx->jastrow.lkpm_combined_index); + rc = qmckl_compute_lkpm_combined_index(context, + ctx->jastrow.cord_num, + ctx->jastrow.dim_cord_vect, + ctx->jastrow.lkpm_combined_index); if (rc != QMCKL_SUCCESS) { return rc; } @@ -4766,15 +4752,14 @@ qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context) ctx->jastrow.tmp_c = tmp_c; } - qmckl_exit_code rc = - qmckl_compute_tmp_c(context, - ctx->jastrow.cord_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->electron.walk_num, - ctx->jastrow.een_rescaled_e, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.tmp_c); + rc = qmckl_compute_tmp_c(context, + ctx->jastrow.cord_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->electron.walk_num, + ctx->jastrow.een_rescaled_e, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.tmp_c); if (rc != QMCKL_SUCCESS) { return rc; } @@ -4807,7 +4792,7 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = (ctx->jastrow.cord_num) * (ctx->jastrow.cord_num + 1) - * 4 * ctx->electron.num * ctx->nucleus.num * ctx->electron.walk_num * sizeof(double); + ,* 4 * ctx->electron.num * ctx->nucleus.num * ctx->electron.walk_num * sizeof(double); double* dtmp_c = (double*) qmckl_malloc(context, mem_info); if (dtmp_c == NULL) { @@ -4819,15 +4804,14 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) ctx->jastrow.dtmp_c = dtmp_c; } - qmckl_exit_code rc = - qmckl_compute_dtmp_c(context, - ctx->jastrow.cord_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->electron.walk_num, - ctx->jastrow.een_rescaled_e_deriv_e, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.dtmp_c); + rc = qmckl_compute_dtmp_c(context, + ctx->jastrow.cord_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->electron.walk_num, + ctx->jastrow.een_rescaled_e_deriv_e, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.dtmp_c); if (rc != QMCKL_SUCCESS) { return rc; } @@ -5582,18 +5566,17 @@ qmckl_exit_code qmckl_provide_factor_een(qmckl_context context) ctx->jastrow.factor_een = factor_een; } - qmckl_exit_code rc = - qmckl_compute_factor_een(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->jastrow.cord_num, - ctx->jastrow.dim_cord_vect, - ctx->jastrow.cord_vect_full, - ctx->jastrow.lkpm_combined_index, - ctx->jastrow.tmp_c, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.factor_een); + rc = qmckl_compute_factor_een(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->jastrow.cord_num, + ctx->jastrow.dim_cord_vect, + ctx->jastrow.cord_vect_full, + ctx->jastrow.lkpm_combined_index, + ctx->jastrow.tmp_c, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.factor_een); if (rc != QMCKL_SUCCESS) { return rc; } @@ -6093,20 +6076,19 @@ qmckl_exit_code qmckl_provide_factor_een_deriv_e(qmckl_context context) ctx->jastrow.factor_een_deriv_e = factor_een_deriv_e; } - qmckl_exit_code rc = - qmckl_compute_factor_een_deriv_e(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->jastrow.cord_num, - ctx->jastrow.dim_cord_vect, - ctx->jastrow.cord_vect_full, - ctx->jastrow.lkpm_combined_index, - ctx->jastrow.tmp_c, - ctx->jastrow.dtmp_c, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.een_rescaled_n_deriv_e, - ctx->jastrow.factor_een_deriv_e); + rc = qmckl_compute_factor_een_deriv_e(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->jastrow.cord_num, + ctx->jastrow.dim_cord_vect, + ctx->jastrow.cord_vect_full, + ctx->jastrow.lkpm_combined_index, + ctx->jastrow.tmp_c, + ctx->jastrow.dtmp_c, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.een_rescaled_n_deriv_e, + ctx->jastrow.factor_een_deriv_e); if (rc != QMCKL_SUCCESS) { return rc; } diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index 66023c0..31d2885 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -896,13 +896,13 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context, } const int64_t n0 = n < 0 ? 0 : n; - for (int64_t n=n0 ; n < nidx ; n+=1) { - const double* restrict ck = coef_normalized_t + idx[n]*mo_num; - const double a1 = av1[n]; - const double a2 = av2[n]; - const double a3 = av3[n]; - const double a4 = av4[n]; - const double a5 = av5[n]; + for (int64_t m=n0 ; m < nidx ; m+=1) { + const double* restrict ck = coef_normalized_t + idx[m]*mo_num; + const double a1 = av1[m]; + const double a2 = av2[m]; + const double a3 = av3[m]; + const double a4 = av4[m]; + const double a5 = av5[m]; #ifdef HAVE_OPENMP #pragma omp simd diff --git a/org/qmckl_sherman_morrison_woodbury.org b/org/qmckl_sherman_morrison_woodbury.org index 598ad32..ae358e8 100644 --- a/org/qmckl_sherman_morrison_woodbury.org +++ b/org/qmckl_sherman_morrison_woodbury.org @@ -965,7 +965,7 @@ qmckl_exit_code qmckl_sherman_morrison_smw32s(const qmckl_context context, rc = qmckl_woodbury_3(context, LDS, Dim, Updates_3block, Updates_index_3block, breakdown, Slater_inv, determinant); if (rc != 0) { // Send the entire block to slagel_splitting uint64_t l = 0; - rc = qmckl_slagel_splitting(LDS, Dim, 3, Updates_3block, Updates_index_3block, + (void) qmckl_slagel_splitting(LDS, Dim, 3, Updates_3block, Updates_index_3block, breakdown, Slater_inv, later_updates + (Dim * later), later_index + later, &l, determinant); later = later + l; } From b70dd91db94427cbcc9613d1e6675f8d6885395a Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 6 May 2022 00:18:23 +0200 Subject: [PATCH 096/111] Fix bad style --- org/qmckl_mo.org | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index 31d2885..026f52c 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -805,6 +805,8 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context, const double* restrict ao_vgl, double* restrict const mo_vgl ) { + assert (context != QMCKL_NULL_CONTEXT); + #ifdef HAVE_OPENMP #pragma omp parallel for #endif @@ -837,7 +839,6 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context, double av4[ao_num]; double av5[ao_num]; for (int64_t k=0 ; k Date: Tue, 5 Apr 2022 11:44:17 +0200 Subject: [PATCH 097/111] Fixed cppcheck --- .github/workflows/test-build.yml | 1 - 1 file changed, 1 deletion(-) diff --git a/.github/workflows/test-build.yml b/.github/workflows/test-build.yml index b4e5b6c..12d4503 100644 --- a/.github/workflows/test-build.yml +++ b/.github/workflows/test-build.yml @@ -2,7 +2,6 @@ name: test-build on: push: - branches: [ master ] pull_request: jobs: From e54ec07e6bf46b417882ead921391f9058923c77 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 5 Apr 2022 10:50:51 +0200 Subject: [PATCH 098/111] warnings --- org/qmckl_determinant.org | 69 +++++++++++++++++---------------------- org/qmckl_nucleus.org | 37 ++++++++++----------- 2 files changed, 48 insertions(+), 58 deletions(-) diff --git a/org/qmckl_determinant.org b/org/qmckl_determinant.org index 0412db6..8c205fc 100644 --- a/org/qmckl_determinant.org +++ b/org/qmckl_determinant.org @@ -1134,36 +1134,28 @@ end function qmckl_compute_det_vgl_beta_f #+begin_src c :tangle (eval c_test) :exports none -#define walk_num chbrclf_walk_num -#define elec_num chbrclf_elec_num -#define shell_num chbrclf_shell_num -#define ao_num chbrclf_ao_num - -int64_t elec_up_num = chbrclf_elec_up_num; -int64_t elec_dn_num = chbrclf_elec_dn_num; double* elec_coord = &(chbrclf_elec_coord[0][0][0]); -const int64_t nucl_num = chbrclf_nucl_num; const double* nucl_charge = chbrclf_charge; const double* nucl_coord = &(chbrclf_nucl_coord[0][0]); -rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num); +rc = qmckl_set_electron_num (context, chbrclf_elec_up_num, chbrclf_elec_dn_num); assert (rc == QMCKL_SUCCESS); -rc = qmckl_set_electron_walk_num (context, walk_num); +rc = qmckl_set_electron_walk_num (context, chbrclf_walk_num); assert (rc == QMCKL_SUCCESS); assert(qmckl_electron_provided(context)); -rc = qmckl_set_electron_coord (context, 'N', elec_coord, walk_num*elec_num*3); +rc = qmckl_set_electron_coord (context, 'N', elec_coord, chbrclf_walk_num*chbrclf_elec_num*3); assert(rc == QMCKL_SUCCESS); -rc = qmckl_set_nucleus_num (context, nucl_num); +rc = qmckl_set_nucleus_num (context, chbrclf_nucl_num); assert(rc == QMCKL_SUCCESS); -rc = qmckl_set_nucleus_coord (context, 'T', &(nucl_coord[0]), nucl_num*3); +rc = qmckl_set_nucleus_coord (context, 'T', &(nucl_coord[0]), chbrclf_nucl_num*3); assert(rc == QMCKL_SUCCESS); -rc = qmckl_set_nucleus_charge(context, nucl_charge, nucl_num); +rc = qmckl_set_nucleus_charge(context, nucl_charge, chbrclf_nucl_num); assert(rc == QMCKL_SUCCESS); assert(qmckl_nucleus_provided(context)); @@ -1195,27 +1187,27 @@ rc = qmckl_set_ao_basis_prim_num (context, chbrclf_prim_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index, nucl_num); +rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index, chbrclf_nucl_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num, nucl_num); +rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num, chbrclf_nucl_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom, shell_num); +rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom, chbrclf_shell_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_shell_factor (context, shell_factor, shell_num); +rc = qmckl_set_ao_basis_shell_factor (context, shell_factor, chbrclf_shell_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num, shell_num); +rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num, chbrclf_shell_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index, shell_num); +rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index, chbrclf_shell_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); @@ -1239,14 +1231,13 @@ assert(rc == QMCKL_SUCCESS); assert(qmckl_ao_basis_provided(context)); -double ao_vgl[walk_num*elec_num][5][chbrclf_ao_num]; +double ao_vgl[chbrclf_walk_num*chbrclf_elec_num][5][chbrclf_ao_num]; -rc = qmckl_get_ao_basis_ao_vgl(context, &(ao_vgl[0][0][0]), (int64_t) 5*walk_num*elec_num*chbrclf_ao_num); +rc = qmckl_get_ao_basis_ao_vgl(context, &(ao_vgl[0][0][0]), (int64_t) 5*chbrclf_walk_num*chbrclf_elec_num*chbrclf_ao_num); assert (rc == QMCKL_SUCCESS); /* Set up MO data */ -const int64_t mo_num = chbrclf_mo_num; -rc = qmckl_set_mo_basis_mo_num(context, mo_num); +rc = qmckl_set_mo_basis_mo_num(context, chbrclf_mo_num); assert (rc == QMCKL_SUCCESS); const double * mo_coefficient = &(chbrclf_mo_coef[0]); @@ -1256,31 +1247,31 @@ assert (rc == QMCKL_SUCCESS); assert(qmckl_mo_basis_provided(context)); -double mo_vgl[walk_num*elec_num][5][chbrclf_mo_num]; -rc = qmckl_get_mo_basis_mo_vgl(context, &(mo_vgl[0][0][0]), 5*walk_num*elec_num*chbrclf_mo_num); +double mo_vgl[chbrclf_walk_num*chbrclf_elec_num][5][chbrclf_mo_num]; +rc = qmckl_get_mo_basis_mo_vgl(context, &(mo_vgl[0][0][0]), 5*chbrclf_walk_num*chbrclf_elec_num*chbrclf_mo_num); assert (rc == QMCKL_SUCCESS); /* Set up determinant data */ -const int64_t det_num_alpha = 1; -const int64_t det_num_beta = 1; -int64_t mo_index_alpha[det_num_alpha][walk_num][elec_up_num]; -int64_t mo_index_beta[det_num_alpha][walk_num][elec_dn_num]; +#define det_num_alpha 1 +#define det_num_beta 1 +int64_t mo_index_alpha[det_num_alpha][chbrclf_walk_num][chbrclf_elec_up_num]; +int64_t mo_index_beta[det_num_alpha][chbrclf_walk_num][chbrclf_elec_dn_num]; int i, j, k; for(k = 0; k < det_num_alpha; ++k) - for(i = 0; i < walk_num; ++i) - for(j = 0; j < elec_up_num; ++j) + for(i = 0; i < chbrclf_walk_num; ++i) + for(j = 0; j < chbrclf_elec_up_num; ++j) mo_index_alpha[k][i][j] = j + 1; for(k = 0; k < det_num_beta; ++k) - for(i = 0; i < walk_num; ++i) - for(j = 0; j < elec_up_num; ++j) + for(i = 0; i < chbrclf_walk_num; ++i) + for(j = 0; j < chbrclf_elec_up_num; ++j) mo_index_beta[k][i][j] = j + 1; rc = qmckl_set_determinant_type (context, typ); assert(rc == QMCKL_SUCCESS); -rc = qmckl_set_determinant_walk_num (context, walk_num); +rc = qmckl_set_determinant_walk_num (context, chbrclf_walk_num); assert (rc == QMCKL_SUCCESS); rc = qmckl_set_determinant_det_num_alpha (context, det_num_alpha); @@ -1297,8 +1288,8 @@ assert (rc == QMCKL_SUCCESS); // Get slater-determinant -double det_vgl_alpha[det_num_alpha][walk_num][5][elec_up_num][elec_up_num]; -double det_vgl_beta[det_num_beta][walk_num][5][elec_dn_num][elec_dn_num]; +double det_vgl_alpha[det_num_alpha][chbrclf_walk_num][5][chbrclf_elec_up_num][chbrclf_elec_up_num]; +double det_vgl_beta[det_num_beta][chbrclf_walk_num][5][chbrclf_elec_dn_num][chbrclf_elec_dn_num]; rc = qmckl_get_det_vgl_alpha(context, &(det_vgl_alpha[0][0][0][0][0])); assert (rc == QMCKL_SUCCESS); @@ -2047,8 +2038,8 @@ end function qmckl_compute_det_inv_matrix_beta_f #+begin_src c :tangle (eval c_test) :exports none // Get adjoint of the slater-determinant -double det_inv_matrix_alpha[det_num_alpha][walk_num][elec_up_num][elec_up_num]; -double det_inv_matrix_beta[det_num_beta][walk_num][elec_dn_num][elec_dn_num]; +double det_inv_matrix_alpha[det_num_alpha][chbrclf_walk_num][chbrclf_elec_up_num][chbrclf_elec_up_num]; +double det_inv_matrix_beta[det_num_beta][chbrclf_walk_num][chbrclf_elec_dn_num][chbrclf_elec_dn_num]; rc = qmckl_get_det_inv_matrix_alpha(context, &(det_inv_matrix_alpha[0][0][0][0])); assert (rc == QMCKL_SUCCESS); diff --git a/org/qmckl_nucleus.org b/org/qmckl_nucleus.org index 319d5d1..e191d3e 100644 --- a/org/qmckl_nucleus.org +++ b/org/qmckl_nucleus.org @@ -672,7 +672,6 @@ end interface ** Test #+begin_src c :tangle (eval c_test) -const int64_t nucl_num = chbrclf_nucl_num; const double* nucl_charge = chbrclf_charge; const double* nucl_coord = &(chbrclf_nucl_coord[0][0]); const double nucl_rescale_factor_kappa = 2.0; @@ -688,13 +687,13 @@ rc = qmckl_get_nucleus_num (context, &n); assert(rc == QMCKL_NOT_PROVIDED); -rc = qmckl_set_nucleus_num (context, nucl_num); +rc = qmckl_set_nucleus_num (context, chbrclf_nucl_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_nucleus_provided(context)); rc = qmckl_get_nucleus_num (context, &n); assert(rc == QMCKL_SUCCESS); -assert(n == nucl_num); +assert(n == chbrclf_nucl_num); double k; rc = qmckl_get_nucleus_rescale_factor (context, &k); @@ -709,41 +708,41 @@ rc = qmckl_get_nucleus_rescale_factor (context, &k); assert(rc == QMCKL_SUCCESS); assert(k == nucl_rescale_factor_kappa); -double nucl_coord2[3*nucl_num]; +double nucl_coord2[3*chbrclf_nucl_num]; -rc = qmckl_get_nucleus_coord (context, 'T', nucl_coord2, 3*nucl_num); +rc = qmckl_get_nucleus_coord (context, 'T', nucl_coord2, 3*chbrclf_nucl_num); assert(rc == QMCKL_NOT_PROVIDED); -rc = qmckl_set_nucleus_coord (context, 'T', &(nucl_coord[0]), 3*nucl_num); +rc = qmckl_set_nucleus_coord (context, 'T', &(nucl_coord[0]), 3*chbrclf_nucl_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_nucleus_provided(context)); -rc = qmckl_get_nucleus_coord (context, 'N', nucl_coord2, 3*nucl_num); +rc = qmckl_get_nucleus_coord (context, 'N', nucl_coord2, 3*chbrclf_nucl_num); assert(rc == QMCKL_SUCCESS); for (size_t k=0 ; k<3 ; ++k) { - for (int64_t i=0 ; i Date: Fri, 6 May 2022 11:30:21 +0200 Subject: [PATCH 099/111] Fixed bug in AO HPC --- org/qmckl_ao.org | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/org/qmckl_ao.org b/org/qmckl_ao.org index 8289aa4..03405bb 100644 --- a/org/qmckl_ao.org +++ b/org/qmckl_ao.org @@ -4797,7 +4797,7 @@ qmckl_ao_polynomial_transp_vgl_hpc (const qmckl_context context, const double* restrict X, const double* restrict R, const int32_t lmax, - int64_t* restrict n, + int64_t* n, int32_t* restrict const L, const int64_t ldl, double* restrict const VGL, @@ -5529,7 +5529,7 @@ qmckl_compute_ao_vgl_hpc_gaussian ( { qmckl_exit_code rc; double ar2[prim_max]; - int32_t powers[prim_max]; + int32_t powers[3*size_max]; double poly_vgl_l1[4][4] = {{1.0, 0.0, 0.0, 0.0}, {0.0, 1.0, 0.0, 0.0}, {0.0, 0.0, 1.0, 0.0}, @@ -5614,7 +5614,6 @@ qmckl_compute_ao_vgl_hpc_gaussian ( nucleus_max_ang_mom[inucl], &n_poly, powers, (int64_t) 3, &(poly_vgl[0][0]), size_max); - assert (rc == QMCKL_SUCCESS); break; } From ec7201783fbfd360d054891d7d093ec34577f98e Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 10 May 2022 19:18:19 +0200 Subject: [PATCH 100/111] Possibility to compute only values --- org/qmckl_ao.org | 1025 ++++++++++++++++++++++++++++++++++++++++++---- org/qmckl_mo.org | 508 ++++++++++++++++++++++- 2 files changed, 1448 insertions(+), 85 deletions(-) diff --git a/org/qmckl_ao.org b/org/qmckl_ao.org index 03405bb..4120690 100644 --- a/org/qmckl_ao.org +++ b/org/qmckl_ao.org @@ -299,6 +299,8 @@ typedef struct qmckl_ao_basis_struct { uint64_t shell_vgl_date; double * restrict ao_vgl; uint64_t ao_vgl_date; + double * restrict ao_value; + uint64_t ao_value_date; int32_t uninitialized; bool provided; @@ -2490,8 +2492,10 @@ free(ao_factor_test); | ~primitive_vgl_date~ | ~uint64_t~ | Last modification date of Value, gradients, Laplacian of the primitives at current positions | | ~shell_vgl~ | ~double[point_num][5][shell_num]~ | Value, gradients, Laplacian of the primitives at current positions | | ~shell_vgl_date~ | ~uint64_t~ | Last modification date of Value, gradients, Laplacian of the AOs at current positions | - | ~ao_vgl~ | ~double[point_num][5][ao_num]~ | Value, gradients, Laplacian of the primitives at current positions | + | ~ao_vgl~ | ~double[point_num][5][ao_num]~ | Value, gradients, Laplacian of the AOs at current positions | | ~ao_vgl_date~ | ~uint64_t~ | Last modification date of Value, gradients, Laplacian of the AOs at current positions | + | ~ao_value~ | ~double[point_num][ao_num]~ | Values of the the AOs at current positions | + | ~ao_value_date~ | ~uint64_t~ | Last modification date of the values of the AOs at current positions | |----------------------+-----------------------------------+----------------------------------------------------------------------------------------------| *** After initialization @@ -3022,7 +3026,7 @@ qmckl_get_ao_basis_ao_vgl (qmckl_context context, end interface #+end_src - Uses the give array to compute the VGL. + Uses the given array to compute the VGL. #+begin_src c :comments org :tangle (eval h_func) :noweb yes qmckl_exit_code @@ -3030,7 +3034,7 @@ qmckl_get_ao_basis_ao_vgl_inplace (qmckl_context context, double* const ao_vgl, const int64_t size_max); #+end_src - + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_get_ao_basis_ao_vgl_inplace (qmckl_context context, @@ -3088,6 +3092,133 @@ qmckl_get_ao_basis_ao_vgl_inplace (qmckl_context context, end interface #+end_src + + + #+begin_src c :comments org :tangle (eval h_func) :noweb yes +qmckl_exit_code +qmckl_get_ao_basis_ao_value (qmckl_context context, + double* const ao_value, + const int64_t size_max); + #+end_src + + Returns the array of values of the atomic orbitals evaluated at + the current coordinates. See section [[Combining radial and polynomial parts]]. + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +qmckl_exit_code +qmckl_get_ao_basis_ao_value (qmckl_context context, + double* const ao_value, + const int64_t size_max) +{ + + if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { + return qmckl_failwith( context, + QMCKL_INVALID_CONTEXT, + "qmckl_get_ao_basis_ao_value", + NULL); + } + + qmckl_exit_code rc; + + rc = qmckl_provide_ao_value(context); + if (rc != QMCKL_SUCCESS) return rc; + + qmckl_context_struct* const ctx = (qmckl_context_struct*) context; + assert (ctx != NULL); + + int64_t sze = ctx->ao_basis.ao_num * ctx->point.num; + if (size_max < sze) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_3, + "qmckl_get_ao_basis_ao_value", + "input array too small"); + } + memcpy(ao_value, ctx->ao_basis.ao_value, (size_t) sze * sizeof(double)); + + return QMCKL_SUCCESS; +} + #+end_src + + #+begin_src f90 :tangle (eval fh_func) :comments org :exports none + interface + integer(c_int32_t) function qmckl_get_ao_basis_ao_value (context, & + ao_value, size_max) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + double precision, intent(out) :: ao_value(*) + integer (c_int64_t) , intent(in) , value :: size_max + end function qmckl_get_ao_basis_ao_value + end interface + #+end_src + + Uses the given array to compute the value. + + #+begin_src c :comments org :tangle (eval h_func) :noweb yes +qmckl_exit_code +qmckl_get_ao_basis_ao_value_inplace (qmckl_context context, + double* const ao_value, + const int64_t size_max); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +qmckl_exit_code +qmckl_get_ao_basis_ao_value_inplace (qmckl_context context, + double* const ao_value, + const int64_t size_max) +{ + + if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { + return qmckl_failwith( context, + QMCKL_INVALID_CONTEXT, + "qmckl_get_ao_basis_ao_value", + NULL); + } + + qmckl_exit_code rc; + + qmckl_context_struct* const ctx = (qmckl_context_struct*) context; + assert (ctx != NULL); + + int64_t sze = ctx->ao_basis.ao_num * ctx->point.num; + if (size_max < sze) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_3, + "qmckl_get_ao_basis_ao_value", + "input array too small"); + } + + rc = qmckl_context_touch(context); + if (rc != QMCKL_SUCCESS) return rc; + + double* old_array = ctx->ao_basis.ao_value; + + ctx->ao_basis.ao_value = ao_value; + + rc = qmckl_provide_ao_value(context); + if (rc != QMCKL_SUCCESS) return rc; + + ctx->ao_basis.ao_value = old_array; + + return QMCKL_SUCCESS; +} + #+end_src + + #+begin_src f90 :tangle (eval fh_func) :comments org :exports none + interface + integer(c_int32_t) function qmckl_get_ao_basis_ao_value_inplace (context, & + ao_value, size_max) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + double precision, intent(out) :: ao_value(*) + integer (c_int64_t) , intent(in) , value :: size_max + end function qmckl_get_ao_basis_ao_value_inplace + end interface + #+end_src + * Radial part ** General functions for Gaussian basis functions @@ -5285,33 +5416,780 @@ for (int32_t ldl=3 ; ldl<=5 ; ++ldl) { #+end_src * Combining radial and polynomial parts + +** Values only + :PROPERTIES: + :Name: qmckl_compute_ao_value + :CRetType: qmckl_exit_code + :FRetType: qmckl_exit_code + :END: +*** Unoptimized version + #+NAME: qmckl_ao_value_args_doc + | Variable | Type | In/Out | Description | + |-----------------------+-----------------------------------+--------+----------------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~ao_num~ | ~int64_t~ | in | Number of AOs | + | ~shell_num~ | ~int64_t~ | in | Number of shells | + | ~point_num~ | ~int64_t~ | in | Number of points | + | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | + | ~coord~ | ~double[3][point_num]~ | in | Coordinates | + | ~nucl_coord~ | ~double[3][nucl_num]~ | in | Nuclear coordinates | + | ~nucleus_index~ | ~int64_t[nucl_num]~ | in | Index of the 1st shell of each nucleus | + | ~nucleus_shell_num~ | ~int64_t[nucl_num]~ | in | Number of shells per nucleus | + | ~nucleus_range~ | ~double[nucl_num]~ | in | Range beyond which all is zero | + | ~nucleus_max_ang_mom~ | ~int32_t[nucl_num]~ | in | Maximum angular momentum per nucleus | + | ~shell_ang_mom~ | ~int32_t[shell_num]~ | in | Angular momentum of each shell | + | ~ao_factor~ | ~double[ao_num]~ | in | Normalization factor of the AOs | + | ~shell_vgl~ | ~double[point_num][5][shell_num]~ | in | Value, gradients and Laplacian of the shells | + | ~ao_value~ | ~double[point_num][ao_num]~ | out | Values of the AOs | + + #+begin_src f90 :comments org :tangle (eval f) :noweb yes +integer function qmckl_compute_ao_value_doc_f(context, & + ao_num, shell_num, point_num, nucl_num, & + coord, nucl_coord, nucleus_index, nucleus_shell_num, & + nucleus_range, nucleus_max_ang_mom, shell_ang_mom, & + ao_factor, shell_vgl, ao_value) & + result(info) + use qmckl + implicit none + integer(qmckl_context), intent(in) :: context + integer*8 , intent(in) :: ao_num + integer*8 , intent(in) :: shell_num + integer*8 , intent(in) :: point_num + integer*8 , intent(in) :: nucl_num + double precision , intent(in) :: coord(point_num,3) + double precision , intent(in) :: nucl_coord(nucl_num,3) + integer*8 , intent(in) :: nucleus_index(nucl_num) + integer*8 , intent(in) :: nucleus_shell_num(nucl_num) + double precision , intent(in) :: nucleus_range(nucl_num) + integer , intent(in) :: nucleus_max_ang_mom(nucl_num) + integer , intent(in) :: shell_ang_mom(shell_num) + double precision , intent(in) :: ao_factor(ao_num) + double precision , intent(in) :: shell_vgl(shell_num,5,point_num) + double precision , intent(out) :: ao_value(ao_num,point_num) + + double precision :: e_coord(3), n_coord(3) + integer*8 :: n_poly + integer :: l, il, k + integer*8 :: ipoint, inucl, ishell + integer*8 :: ishell_start, ishell_end + integer :: lstart(0:20) + double precision :: x, y, z, r2 + double precision :: cutoff + integer, external :: qmckl_ao_polynomial_vgl_doc_f + + double precision, allocatable :: poly_vgl(:,:) + integer , allocatable :: powers(:,:), ao_index(:) + + allocate(poly_vgl(5,ao_num), powers(3,ao_num), ao_index(ao_num)) + + ! Pre-computed data + do l=0,20 + lstart(l) = l*(l+1)*(l+2)/6 +1 + end do + + k=1 + do inucl=1,nucl_num + ishell_start = nucleus_index(inucl) + 1 + ishell_end = nucleus_index(inucl) + nucleus_shell_num(inucl) + do ishell = ishell_start, ishell_end + l = shell_ang_mom(ishell) + ao_index(ishell) = k + k = k + lstart(l+1) - lstart(l) + end do + end do + info = QMCKL_SUCCESS + + ! Don't compute polynomials when the radial part is zero. + cutoff = -dlog(1.d-12) + + do ipoint = 1, point_num + e_coord(1) = coord(ipoint,1) + e_coord(2) = coord(ipoint,2) + e_coord(3) = coord(ipoint,3) + do inucl=1,nucl_num + n_coord(1) = nucl_coord(inucl,1) + n_coord(2) = nucl_coord(inucl,2) + n_coord(3) = nucl_coord(inucl,3) + + ! Test if the point is in the range of the nucleus + x = e_coord(1) - n_coord(1) + y = e_coord(2) - n_coord(2) + z = e_coord(3) - n_coord(3) + + r2 = x*x + y*y + z*z + + if (r2 > cutoff*nucleus_range(inucl)) then + cycle + end if + + ! Compute polynomials + info = qmckl_ao_polynomial_vgl_doc_f(context, e_coord, n_coord, & + nucleus_max_ang_mom(inucl), n_poly, powers, 3_8, & + poly_vgl, 5_8) + + ! Loop over shells + ishell_start = nucleus_index(inucl) + 1 + ishell_end = nucleus_index(inucl) + nucleus_shell_num(inucl) + do ishell = ishell_start, ishell_end + k = ao_index(ishell) + l = shell_ang_mom(ishell) + do il = lstart(l), lstart(l+1)-1 + ! Value + ao_value(k,ipoint) = & + poly_vgl(1,il) * shell_vgl(ishell,1,ipoint) * ao_factor(k) + k = k+1 + end do + end do + end do + end do + + deallocate(poly_vgl, powers) +end function qmckl_compute_ao_value_doc_f + #+end_src + +*** HPC version + #+NAME: qmckl_ao_value_args_hpc_gaussian + | Variable | Type | In/Out | Description | + |-----------------------+-----------------------------+--------+----------------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~ao_num~ | ~int64_t~ | in | Number of AOs | + | ~shell_num~ | ~int64_t~ | in | Number of shells | + | ~prim_num~ | ~int64_t~ | in | Number of primitives | + | ~point_num~ | ~int64_t~ | in | Number of points | + | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | + | ~coord~ | ~double[3][point_num]~ | in | Coordinates | + | ~nucl_coord~ | ~double[3][nucl_num]~ | in | Nuclear coordinates | + | ~nucleus_index~ | ~int64_t[nucl_num]~ | in | Index of the 1st shell of each nucleus | + | ~nucleus_shell_num~ | ~int64_t[nucl_num]~ | in | Number of shells per nucleus | + | ~nucleus_range~ | ~double[nucl_num]~ | in | Range beyond which all is zero | + | ~nucleus_max_ang_mom~ | ~int32_t[nucl_num]~ | in | Maximum angular momentum per nucleus | + | ~shell_ang_mom~ | ~int32_t[shell_num]~ | in | Angular momentum of each shell | + | ~shell_prim_index~ | ~int64_t[shell_num]~ | in | Index of the 1st primitive of each shell | + | ~shell_prim_num~ | ~int64_t[shell_num]~ | in | Number of primitives per shell | + | ~ao_factor~ | ~double[ao_num]~ | in | Normalization factor of the AOs | + | ~ao_expo~ | ~double[prim_num]~ | in | Value, gradients and Laplacian of the shells | + | ~coef_normalized~ | ~double[prim_num]~ | in | Value, gradients and Laplacian of the shells | + | ~ao_value~ | ~double[point_num][ao_num]~ | out | Values of the AOs | + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +#ifdef HAVE_HPC +qmckl_exit_code +qmckl_compute_ao_value_hpc_gaussian (const qmckl_context context, + const int64_t ao_num, + const int64_t shell_num, + const int32_t* restrict prim_num_per_nucleus, + const int64_t point_num, + const int64_t nucl_num, + const double* restrict coord, + const double* restrict nucl_coord, + const int64_t* restrict nucleus_index, + const int64_t* restrict nucleus_shell_num, + const double* nucleus_range, + const int32_t* restrict nucleus_max_ang_mom, + const int32_t* restrict shell_ang_mom, + const double* restrict ao_factor, + const qmckl_matrix expo_per_nucleus, + const qmckl_tensor coef_per_nucleus, + double* restrict const ao_value ) +{ + int32_t lstart[32]; + for (int32_t l=0 ; l<32 ; ++l) { + lstart[l] = l*(l+1)*(l+2)/6; + } + + int64_t ao_index[shell_num+1]; + int64_t size_max = 0; + int64_t prim_max = 0; + int64_t shell_max = 0; + { + int64_t k=0; + for (int inucl=0 ; inucl < nucl_num ; ++inucl) { + prim_max = prim_num_per_nucleus[inucl] > prim_max ? + prim_num_per_nucleus[inucl] : prim_max; + shell_max = nucleus_shell_num[inucl] > shell_max ? + nucleus_shell_num[inucl] : shell_max; + const int64_t ishell_start = nucleus_index[inucl]; + const int64_t ishell_end = nucleus_index[inucl] + nucleus_shell_num[inucl]; + for (int64_t ishell = ishell_start ; ishell < ishell_end ; ++ishell) { + const int l = shell_ang_mom[ishell]; + ao_index[ishell] = k; + k += lstart[l+1] - lstart[l]; + size_max = size_max < lstart[l+1] ? lstart[l+1] : size_max; + } + } + ao_index[shell_num] = ao_num+1; + } + + /* Don't compute polynomials when the radial part is zero. */ + double cutoff = -log(1.e-12); + +#ifdef HAVE_OPENMP +#pragma omp parallel +#endif + { + qmckl_exit_code rc; + double ar2[prim_max]; + int32_t powers[3*size_max]; + double poly_vgl[5*size_max]; + + double exp_mat[prim_max]; + double ce_mat[shell_max]; + + double coef_mat[nucl_num][shell_max][prim_max]; + for (int i=0 ; i cutoff * nucleus_range[inucl]) { + continue; + } + + int64_t n_poly; + switch (nucleus_max_ang_mom[inucl]) { + case 0: + break; + + case 1: + poly_vgl[0] = 0.; + poly_vgl[1] = x; + poly_vgl[2] = y; + poly_vgl[3] = z; + break; + + case 2: + poly_vgl[0] = 0.; + poly_vgl[1] = x; + poly_vgl[2] = y; + poly_vgl[3] = z; + poly_vgl[4] = x*x; + poly_vgl[5] = x*y; + poly_vgl[6] = x*z; + poly_vgl[7] = y*y; + poly_vgl[8] = y*z; + poly_vgl[9] = z*z; + break; + + default: + rc = qmckl_ao_polynomial_transp_vgl_hpc(context, e_coord, n_coord, + nucleus_max_ang_mom[inucl], + &n_poly, powers, (int64_t) 3, + poly_vgl, size_max); + assert (rc == QMCKL_SUCCESS); + break; + } + + /* Compute all exponents */ + + int64_t nidx = 0; + for (int64_t iprim = 0 ; iprim < prim_num_per_nucleus[inucl] ; ++iprim) { + const double v = qmckl_mat(expo_per_nucleus, iprim, inucl) * r2; + if (v <= cutoff) { + ar2[iprim] = v; + ++nidx; + } else { + break; + } + } + + for (int64_t iprim = 0 ; iprim < nidx ; ++iprim) { + exp_mat[iprim] = exp(-ar2[iprim]); + } + + for (int i=0 ; i 0) { + const double* restrict f = ao_factor + k; + const int64_t idx = lstart[l]; + + poly_vgl_1 = &(poly_vgl[idx]); + + switch (n) { + case(1): + ao_value_1[0] = s1 * f[0]; + break; + case (3): +#ifdef HAVE_OPENMP +#pragma omp simd +#endif + for (int il=0 ; il<3 ; ++il) { + ao_value_1[il] = poly_vgl_1[il] * s1 * f[il]; + } + break; + case(6): +#ifdef HAVE_OPENMP +#pragma omp simd +#endif + for (int il=0 ; il<6 ; ++il) { + ao_value_1[il] = poly_vgl_1[il] * s1 * f[il]; + } + break; + default: +#ifdef HAVE_OPENMP +#pragma omp simd simdlen(8) +#endif + for (int il=0 ; ilao_basis.provided) { + return qmckl_failwith( context, + QMCKL_NOT_PROVIDED, + "qmckl_ao_value", + NULL); + } + + /* Compute if necessary */ + if (ctx->point.date > ctx->ao_basis.ao_value_date) { + + qmckl_exit_code rc; + + /* Provide required data */ +#ifndef HAVE_HPC + rc = qmckl_provide_ao_basis_shell_vgl(context); + if (rc != QMCKL_SUCCESS) { + return qmckl_failwith( context, rc, "qmckl_provide_ao_basis_shell_vgl", NULL); + } +#endif + + /* Allocate array */ + if (ctx->ao_basis.ao_value == NULL) { + + qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; + mem_info.size = ctx->ao_basis.ao_num * 5 * ctx->point.num * sizeof(double); + double* ao_value = (double*) qmckl_malloc(context, mem_info); + + if (ao_value == NULL) { + return qmckl_failwith( context, + QMCKL_ALLOCATION_FAILED, + "qmckl_ao_basis_ao_value", + NULL); + } + ctx->ao_basis.ao_value = ao_value; + } + + if (ctx->ao_basis.ao_vgl_date == ctx->point.date) { + + // ao_vgl has been computed at this step: Just copy the data. + + double * v = &(ctx->ao_basis.ao_value[0]); + double * vgl = &(ctx->ao_basis.ao_vgl[0]); + for (int i=0 ; ipoint.num ; ++i) { + for (int k=0 ; kao_basis.ao_num ; ++k) { + v[k] = vgl[k]; + } + v += ctx->ao_basis.ao_num; + vgl += ctx->ao_basis.ao_num * 5; + } + + } else { + +#ifdef HAVE_HPC + if (ctx->ao_basis.type == 'G') { + rc = qmckl_compute_ao_value_hpc_gaussian(context, + ctx->ao_basis.ao_num, + ctx->ao_basis.shell_num, + ctx->ao_basis.prim_num_per_nucleus, + ctx->point.num, + ctx->nucleus.num, + ctx->point.coord.data, + ctx->nucleus.coord.data, + ctx->ao_basis.nucleus_index, + ctx->ao_basis.nucleus_shell_num, + ctx->ao_basis.nucleus_range, + ctx->ao_basis.nucleus_max_ang_mom, + ctx->ao_basis.shell_ang_mom, + ctx->ao_basis.ao_factor, + ctx->ao_basis.expo_per_nucleus, + ctx->ao_basis.coef_per_nucleus, + ctx->ao_basis.ao_value); + /* + } else if (ctx->ao_basis.type == 'S') { + rc = qmck_compute_ao_value_hpc_slater(context, + ctx->ao_basis.ao_num, + ctx->ao_basis.shell_num, + ctx->ao_basis.prim_num, + ctx->point.num, + ctx->nucleus.num, + ctx->point.coord.data, + ctx->nucleus.coord.data, + ctx->ao_basis.nucleus_index, + ctx->ao_basis.nucleus_shell_num, + ctx->ao_basis.nucleus_range, + ctx->ao_basis.nucleus_max_ang_mom, + ctx->ao_basis.shell_ang_mom, + ctx->ao_basis.shell_prim_index, + ctx->ao_basis.shell_prim_num, + ctx->ao_basis.ao_factor, + ctx->ao_basis.exponent, + ctx->ao_basis.coefficient_normalized, + ctx->ao_basis.ao_value); + ,*/ + } else { + rc = qmckl_compute_ao_value_doc(context, + ctx->ao_basis.ao_num, + ctx->ao_basis.shell_num, + ctx->point.num, + ctx->nucleus.num, + ctx->point.coord.data, + ctx->nucleus.coord.data, + ctx->ao_basis.nucleus_index, + ctx->ao_basis.nucleus_shell_num, + ctx->ao_basis.nucleus_range, + ctx->ao_basis.nucleus_max_ang_mom, + ctx->ao_basis.shell_ang_mom, + ctx->ao_basis.ao_factor, + ctx->ao_basis.shell_vgl, + ctx->ao_basis.ao_value); + } +#else + rc = qmckl_compute_ao_value_doc(context, + ctx->ao_basis.ao_num, + ctx->ao_basis.shell_num, + ctx->point.num, + ctx->nucleus.num, + ctx->point.coord.data, + ctx->nucleus.coord.data, + ctx->ao_basis.nucleus_index, + ctx->ao_basis.nucleus_shell_num, + ctx->ao_basis.nucleus_range, + ctx->ao_basis.nucleus_max_ang_mom, + ctx->ao_basis.shell_ang_mom, + ctx->ao_basis.ao_factor, + ctx->ao_basis.shell_vgl, + ctx->ao_basis.ao_value); +#endif + if (rc != QMCKL_SUCCESS) { + return rc; + } + + } + + ctx->ao_basis.ao_value_date = ctx->date; + } + + return QMCKL_SUCCESS; +} + #+end_src + +**** Test :noexport: + + #+begin_src python :results output :exports none +import numpy as np +from math import sqrt + +h0 = 1.e-4 +def f(a,x,y): + return np.sum( [c * np.exp( -b*(np.linalg.norm(x-y))**2) for b,c in a] ) + +elec_26_w1 = np.array( [ 1.49050402641, 2.90106987953, -1.05920815468 ] ) +elec_15_w2 = np.array( [ -2.20180344582,-1.9113150239, 2.2193744778600002 ] ) +nucl_1 = np.array( [ -2.302574592081335e+00, -3.542027060505035e-01, -5.334129934317614e-02] ) + +#double ao_value[prim_num][5][elec_num]; +x = elec_26_w1 ; y = nucl_1 +a = [( 4.0382999999999998e+02, 1.4732000000000000e-03 * 5.9876577632594533e+04), + ( 1.2117000000000000e+02, 1.2672500000000000e-02 * 7.2836806319891484e+03), + ( 4.6344999999999999e+01, 5.8045100000000002e-02 * 1.3549226646722386e+03), + ( 1.9721000000000000e+01, 1.7051030000000000e-01 * 3.0376315094739988e+02), + ( 8.8623999999999992e+00, 3.1859579999999998e-01 * 7.4924579607137730e+01), + ( 3.9962000000000000e+00, 3.8450230000000002e-01 * 1.8590543353806009e+01), + ( 1.7636000000000001e+00, 2.7377370000000001e-01 * 4.4423176930919421e+00), + ( 7.0618999999999998e-01, 7.4396699999999996e-02 * 8.9541051939952665e-01)] + +norm = sqrt(3.) +# x^2 * g(r) +print ( "[26][0][219] : %25.15e"%(fx(a,x,y)) ) +print ( "[26][1][219] : %25.15e"%(df(a,x,y,1)) ) +print ( "[26][2][219] : %25.15e"%(df(a,x,y,2)) ) +print ( "[26][3][219] : %25.15e"%(df(a,x,y,3)) ) +print ( "[26][4][219] : %25.15e"%(lf(a,x,y)) ) + +print ( "[26][0][220] : %25.15e"%(norm*f(a,x,y) * (x[0] - y[0]) * (x[1] - y[1]) )) +print ( "[26][1][220] : %25.15e"%(norm*df(a,x,y,1)* (x[0] - y[0]) * (x[1] - y[1]) + norm*f(a,x,y) * (x[1] - y[1])) ) + +print ( "[26][0][221] : %25.15e"%(norm*f(a,x,y) * (x[0] - y[0]) * (x[2] - y[2])) ) +print ( "[26][1][221] : %25.15e"%(norm*df(a,x,y,1)* (x[0] - y[0]) * (x[2] - y[2]) + norm*f(a,x,y) * (x[2] - y[2])) ) + +print ( "[26][0][222] : %25.15e"%(f(a,x,y) * (x[1] - y[1]) * (x[1] - y[1])) ) +print ( "[26][1][222] : %25.15e"%(df(a,x,y,1)* (x[1] - y[1]) * (x[1] - y[1])) ) + +print ( "[26][0][223] : %25.15e"%(norm*f(a,x,y) * (x[1] - y[1]) * (x[2] - y[2])) ) +print ( "[26][1][223] : %25.15e"%(norm*df(a,x,y,1)* (x[1] - y[1]) * (x[2] - y[2])) ) + +print ( "[26][0][224] : %25.15e"%(f(a,x,y) * (x[2] - y[2]) * (x[2] - y[2])) ) +print ( "[26][1][224] : %25.15e"%(df(a,x,y,1)* (x[2] - y[2]) * (x[2] - y[2])) ) + + #+end_src + + #+RESULTS: + + #+begin_src c :tangle (eval c_test) :exports none +{ +#define walk_num 1 // chbrclf_walk_num +#define elec_num chbrclf_elec_num +#define shell_num chbrclf_shell_num +#define ao_num chbrclf_ao_num + +int64_t elec_up_num = chbrclf_elec_up_num; +int64_t elec_dn_num = chbrclf_elec_dn_num; +double* elec_coord = &(chbrclf_elec_coord[0][0][0]); + +rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num); +assert (rc == QMCKL_SUCCESS); + +rc = qmckl_set_electron_walk_num (context, walk_num); +assert (rc == QMCKL_SUCCESS); + +assert(qmckl_electron_provided(context)); + +rc = qmckl_set_electron_coord (context, 'N', elec_coord, walk_num*elec_num*3); +assert(rc == QMCKL_SUCCESS); + + +double ao_value[elec_num][ao_num]; + +rc = qmckl_get_ao_basis_ao_value(context, &(ao_value[0][0]), + (int64_t) elec_num*ao_num); +assert (rc == QMCKL_SUCCESS); + +printf("\n"); +printf(" ao_value ao_value[26][219] %25.15e\n", ao_value[26][219]); +printf(" ao_value ao_value[26][220] %25.15e\n", ao_value[26][220]); +printf(" ao_value ao_value[26][221] %25.15e\n", ao_value[26][221]); +printf(" ao_value ao_value[26][222] %25.15e\n", ao_value[26][222]); +printf(" ao_value ao_value[26][223] %25.15e\n", ao_value[26][223]); +printf(" ao_value ao_value[26][224] %25.15e\n", ao_value[26][224]); +printf("\n"); + +assert( fabs(ao_value[26][219] - ( 1.020298798341620e-08)) < 1.e-14 ); +assert( fabs(ao_value[26][220] - ( 1.516643537739178e-08)) < 1.e-14 ); +assert( fabs(ao_value[26][221] - ( -4.686370882518819e-09)) < 1.e-14 ); +assert( fabs(ao_value[26][222] - ( 7.514816980753531e-09)) < 1.e-14 ); +assert( fabs(ao_value[26][223] - ( -4.021908374204471e-09)) < 1.e-14 ); +assert( fabs(ao_value[26][224] - ( 7.175045873560788e-10)) < 1.e-14 ); + +} + + #+end_src + +** Value, gradients, Laplacian :PROPERTIES: :Name: qmckl_compute_ao_vgl :CRetType: qmckl_exit_code :FRetType: qmckl_exit_code :END: +*** Unoptimized version + #+NAME: qmckl_ao_vgl_args_doc + | Variable | Type | In/Out | Description | + |-----------------------+-----------------------------------+--------+----------------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~ao_num~ | ~int64_t~ | in | Number of AOs | + | ~shell_num~ | ~int64_t~ | in | Number of shells | + | ~point_num~ | ~int64_t~ | in | Number of points | + | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | + | ~coord~ | ~double[3][point_num]~ | in | Coordinates | + | ~nucl_coord~ | ~double[3][nucl_num]~ | in | Nuclear coordinates | + | ~nucleus_index~ | ~int64_t[nucl_num]~ | in | Index of the 1st shell of each nucleus | + | ~nucleus_shell_num~ | ~int64_t[nucl_num]~ | in | Number of shells per nucleus | + | ~nucleus_range~ | ~double[nucl_num]~ | in | Range beyond which all is zero | + | ~nucleus_max_ang_mom~ | ~int32_t[nucl_num]~ | in | Maximum angular momentum per nucleus | + | ~shell_ang_mom~ | ~int32_t[shell_num]~ | in | Angular momentum of each shell | + | ~ao_factor~ | ~double[ao_num]~ | in | Normalization factor of the AOs | + | ~shell_vgl~ | ~double[point_num][5][shell_num]~ | in | Value, gradients and Laplacian of the shells | + | ~ao_vgl~ | ~double[point_num][5][ao_num]~ | out | Value, gradients and Laplacian of the AOs | -** Unoptimized version - #+NAME: qmckl_ao_vgl_args_doc - | Variable | Type | In/Out | Description | - |-----------------------+-----------------------------------+--------+----------------------------------------------| - | ~context~ | ~qmckl_context~ | in | Global state | - | ~ao_num~ | ~int64_t~ | in | Number of AOs | - | ~shell_num~ | ~int64_t~ | in | Number of shells | - | ~point_num~ | ~int64_t~ | in | Number of points | - | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | - | ~coord~ | ~double[3][point_num]~ | in | Coordinates | - | ~nucl_coord~ | ~double[3][nucl_num]~ | in | Nuclear coordinates | - | ~nucleus_index~ | ~int64_t[nucl_num]~ | in | Index of the 1st shell of each nucleus | - | ~nucleus_shell_num~ | ~int64_t[nucl_num]~ | in | Number of shells per nucleus | - | ~nucleus_range~ | ~double[nucl_num]~ | in | Range beyond which all is zero | - | ~nucleus_max_ang_mom~ | ~int32_t[nucl_num]~ | in | Maximum angular momentum per nucleus | - | ~shell_ang_mom~ | ~int32_t[shell_num]~ | in | Angular momentum of each shell | - | ~ao_factor~ | ~double[ao_num]~ | in | Normalization factor of the AOs | - | ~shell_vgl~ | ~double[point_num][5][shell_num]~ | in | Value, gradients and Laplacian of the shells | - | ~ao_vgl~ | ~double[point_num][5][ao_num]~ | out | Value, gradients and Laplacian of the AOs | - - #+begin_src f90 :comments org :tangle (eval f) :noweb yes + #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_ao_vgl_doc_f(context, & ao_num, shell_num, point_num, nucl_num, & coord, nucl_coord, nucleus_index, nucleus_shell_num, & @@ -5443,34 +6321,34 @@ integer function qmckl_compute_ao_vgl_doc_f(context, & deallocate(poly_vgl, powers) end function qmckl_compute_ao_vgl_doc_f - #+end_src + #+end_src -** HPC version - #+NAME: qmckl_ao_vgl_args_hpc_gaussian - | Variable | Type | In/Out | Description | - |-----------------------+--------------------------------+--------+----------------------------------------------| - | ~context~ | ~qmckl_context~ | in | Global state | - | ~ao_num~ | ~int64_t~ | in | Number of AOs | - | ~shell_num~ | ~int64_t~ | in | Number of shells | - | ~prim_num~ | ~int64_t~ | in | Number of primitives | - | ~point_num~ | ~int64_t~ | in | Number of points | - | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | - | ~coord~ | ~double[3][point_num]~ | in | Coordinates | - | ~nucl_coord~ | ~double[3][nucl_num]~ | in | Nuclear coordinates | - | ~nucleus_index~ | ~int64_t[nucl_num]~ | in | Index of the 1st shell of each nucleus | - | ~nucleus_shell_num~ | ~int64_t[nucl_num]~ | in | Number of shells per nucleus | - | ~nucleus_range~ | ~double[nucl_num]~ | in | Range beyond which all is zero | - | ~nucleus_max_ang_mom~ | ~int32_t[nucl_num]~ | in | Maximum angular momentum per nucleus | - | ~shell_ang_mom~ | ~int32_t[shell_num]~ | in | Angular momentum of each shell | - | ~shell_prim_index~ | ~int64_t[shell_num]~ | in | Index of the 1st primitive of each shell | - | ~shell_prim_num~ | ~int64_t[shell_num]~ | in | Number of primitives per shell | - | ~ao_factor~ | ~double[ao_num]~ | in | Normalization factor of the AOs | - | ~ao_expo~ | ~double[prim_num]~ | in | Value, gradients and Laplacian of the shells | - | ~coef_normalized~ | ~double[prim_num]~ | in | Value, gradients and Laplacian of the shells | - | ~ao_vgl~ | ~double[point_num][5][ao_num]~ | out | Value, gradients and Laplacian of the AOs | +*** HPC version + #+NAME: qmckl_ao_vgl_args_hpc_gaussian + | Variable | Type | In/Out | Description | + |-----------------------+--------------------------------+--------+----------------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~ao_num~ | ~int64_t~ | in | Number of AOs | + | ~shell_num~ | ~int64_t~ | in | Number of shells | + | ~prim_num~ | ~int64_t~ | in | Number of primitives | + | ~point_num~ | ~int64_t~ | in | Number of points | + | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | + | ~coord~ | ~double[3][point_num]~ | in | Coordinates | + | ~nucl_coord~ | ~double[3][nucl_num]~ | in | Nuclear coordinates | + | ~nucleus_index~ | ~int64_t[nucl_num]~ | in | Index of the 1st shell of each nucleus | + | ~nucleus_shell_num~ | ~int64_t[nucl_num]~ | in | Number of shells per nucleus | + | ~nucleus_range~ | ~double[nucl_num]~ | in | Range beyond which all is zero | + | ~nucleus_max_ang_mom~ | ~int32_t[nucl_num]~ | in | Maximum angular momentum per nucleus | + | ~shell_ang_mom~ | ~int32_t[shell_num]~ | in | Angular momentum of each shell | + | ~shell_prim_index~ | ~int64_t[shell_num]~ | in | Index of the 1st primitive of each shell | + | ~shell_prim_num~ | ~int64_t[shell_num]~ | in | Number of primitives per shell | + | ~ao_factor~ | ~double[ao_num]~ | in | Normalization factor of the AOs | + | ~ao_expo~ | ~double[prim_num]~ | in | Value, gradients and Laplacian of the shells | + | ~coef_normalized~ | ~double[prim_num]~ | in | Value, gradients and Laplacian of the shells | + | ~ao_vgl~ | ~double[point_num][5][ao_num]~ | out | Value, gradients and Laplacian of the AOs | - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none #ifdef HAVE_HPC qmckl_exit_code qmckl_compute_ao_vgl_hpc_gaussian ( @@ -5784,14 +6662,13 @@ qmckl_compute_ao_vgl_hpc_gaussian ( return QMCKL_SUCCESS; } #endif - #+end_src + #+end_src -** Interfaces -# #+CALL: generate_c_header(table=qmckl_ao_vgl_args_doc,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_vgl")) -# (Commented because the header needs to go into h_private_func) +*** Interfaces + # #+CALL: generate_c_header(table=qmckl_ao_vgl_args_doc,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_vgl")) + # (Commented because the header needs to go into h_private_func) - #+RESULTS: - #+begin_src c :tangle (eval h_private_func) :comments org + #+begin_src c :tangle (eval h_private_func) :comments org qmckl_exit_code qmckl_compute_ao_vgl_doc ( const qmckl_context context, const int64_t ao_num, @@ -5808,8 +6685,9 @@ qmckl_compute_ao_vgl_hpc_gaussian ( const double* ao_factor, const double* shell_vgl, double* const ao_vgl ); - #+end_src - #+begin_src c :tangle (eval h_private_func) :comments org + #+end_src + + #+begin_src c :tangle (eval h_private_func) :comments org #ifdef HAVE_HPC qmckl_exit_code qmckl_compute_ao_vgl_hpc_gaussian ( const qmckl_context context, @@ -5830,12 +6708,12 @@ qmckl_compute_ao_vgl_hpc_gaussian ( const qmckl_tensor coef_per_nucleus, double* const ao_vgl ); #endif - #+end_src + #+end_src - #+CALL: generate_c_interface(table=qmckl_ao_vgl_args_doc,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_vgl_doc")) + #+CALL: generate_c_interface(table=qmckl_ao_vgl_args_doc,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_vgl_doc")) - #+RESULTS: - #+begin_src f90 :tangle (eval f) :comments org :exports none + #+RESULTS: + #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_ao_vgl_doc & (context, & ao_num, & @@ -5892,16 +6770,15 @@ qmckl_compute_ao_vgl_hpc_gaussian ( ao_vgl) end function qmckl_compute_ao_vgl_doc - #+end_src + #+end_src +**** Provide :noexport: -*** Provide :noexport: - - #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none + #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_provide_ao_vgl(qmckl_context context); - #+end_src + #+end_src - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_provide_ao_vgl(qmckl_context context) { @@ -6034,11 +6911,11 @@ qmckl_exit_code qmckl_provide_ao_vgl(qmckl_context context) return QMCKL_SUCCESS; } - #+end_src + #+end_src -*** Test :noexport: +**** Test :noexport: - #+begin_src python :results output :exports none + #+begin_src python :results output :exports none import numpy as np from math import sqrt @@ -6107,11 +6984,11 @@ print ( "[26][1][223] : %25.15e"%(norm*df(a,x,y,1)* (x[1] - y[1]) * (x[2] - y[2] print ( "[26][0][224] : %25.15e"%(f(a,x,y) * (x[2] - y[2]) * (x[2] - y[2])) ) print ( "[26][1][224] : %25.15e"%(df(a,x,y,1)* (x[2] - y[2]) * (x[2] - y[2])) ) - #+end_src + #+end_src - #+RESULTS: + #+RESULTS: - #+begin_src c :tangle (eval c_test) :exports none + #+begin_src c :tangle (eval c_test) :exports none { #define walk_num 1 // chbrclf_walk_num #define elec_num chbrclf_elec_num @@ -6206,7 +7083,7 @@ assert( fabs(ao_vgl[26][4][224] - ( 3.153244195820293e-08)) < 1.e-14 ); } - #+end_src + #+end_src * End of files :noexport: diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index ac7fdb9..4a148c6 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -92,10 +92,12 @@ int main() { Computed data: - |---------------+--------------------------+-------------------------------------------------------------------------------------| - | ~mo_vgl~ | ~[point_num][5][mo_num]~ | Value, gradients, Laplacian of the MOs at point positions | - | ~mo_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at point positions | - |---------------+--------------------------+-------------------------------------------------------------------------------------| + |-----------------+--------------------------+-------------------------------------------------------------------------------------| + | ~mo_value~ | ~[point_num][mo_num]~ | Value of the MOs at point positions | + | ~mo_value_date~ | ~uint64_t~ | Late modification date of the value of the MOs at point positions | + | ~mo_vgl~ | ~[point_num][5][mo_num]~ | Value, gradients, Laplacian of the MOs at point positions | + | ~mo_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at point positions | + |-----------------+--------------------------+-------------------------------------------------------------------------------------| ** Data structure @@ -106,7 +108,9 @@ typedef struct qmckl_mo_basis_struct { double * restrict coefficient_t; double * restrict mo_vgl; + double * restrict mo_value; uint64_t mo_vgl_date; + uint64_t mo_value_date; int32_t uninitialized; bool provided; @@ -418,7 +422,464 @@ qmckl_exit_code qmckl_finalize_mo_basis(qmckl_context context) { * Computation -** Computation of MOs +** Computation of MOs: values only + +*** Get + + #+begin_src c :comments org :tangle (eval h_func) :noweb yes +qmckl_exit_code +qmckl_get_mo_basis_mo_value(qmckl_context context, + double* const mo_value, + const int64_t size_max); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +qmckl_exit_code +qmckl_get_mo_basis_mo_value(qmckl_context context, + double* const mo_value, + const int64_t size_max) +{ + + if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { + return QMCKL_NULL_CONTEXT; + } + + qmckl_exit_code rc; + + rc = qmckl_provide_ao_value(context); + if (rc != QMCKL_SUCCESS) return rc; + + rc = qmckl_provide_mo_value(context); + if (rc != QMCKL_SUCCESS) return rc; + + qmckl_context_struct* const ctx = (qmckl_context_struct*) context; + assert (ctx != NULL); + + const int64_t sze = ctx->point.num * ctx->mo_basis.mo_num; + if (size_max < sze) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_3, + "qmckl_get_mo_basis_mo_value", + "input array too small"); + } + memcpy(mo_value, ctx->mo_basis.mo_value, sze * sizeof(double)); + + return QMCKL_SUCCESS; +} + #+end_src + + #+begin_src f90 :tangle (eval fh_func) :comments org :exports none + interface + integer(c_int32_t) function qmckl_get_mo_basis_mo_value (context, & + mo_value, size_max) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + + integer (c_int64_t) , intent(in) , value :: context + double precision, intent(out) :: mo_value(*) + integer (c_int64_t) , intent(in) , value :: size_max + end function qmckl_get_mo_basis_mo_value + end interface + #+end_src + + Uses the given array to compute the values. + + #+begin_src c :comments org :tangle (eval h_func) :noweb yes +qmckl_exit_code +qmckl_get_mo_basis_mo_value_inplace (qmckl_context context, + double* const mo_value, + const int64_t size_max); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +qmckl_exit_code +qmckl_get_mo_basis_mo_value_inplace (qmckl_context context, + double* const mo_value, + const int64_t size_max) +{ + + if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { + return qmckl_failwith( context, + QMCKL_INVALID_CONTEXT, + "qmckl_get_mo_basis_mo_value", + NULL); + } + + qmckl_exit_code rc; + + qmckl_context_struct* const ctx = (qmckl_context_struct*) context; + assert (ctx != NULL); + + const int64_t sze = ctx->mo_basis.mo_num * ctx->point.num; + if (size_max < sze) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_3, + "qmckl_get_mo_basis_mo_value", + "input array too small"); + } + + rc = qmckl_context_touch(context); + if (rc != QMCKL_SUCCESS) return rc; + + double* old_array = ctx->mo_basis.mo_value; + + ctx->mo_basis.mo_value = mo_value; + + rc = qmckl_provide_mo_value(context); + if (rc != QMCKL_SUCCESS) return rc; + + ctx->mo_basis.mo_value = old_array; + + return QMCKL_SUCCESS; +} + #+end_src + + #+begin_src f90 :tangle (eval fh_func) :comments org :exports none + interface + integer(c_int32_t) function qmckl_get_mo_basis_mo_value_inplace (context, & + mo_value, size_max) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + double precision, intent(out) :: mo_value(*) + integer (c_int64_t) , intent(in) , value :: size_max + end function qmckl_get_mo_basis_mo_value_inplace + end interface + #+end_src + +*** Provide + + #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none +qmckl_exit_code qmckl_provide_mo_value(qmckl_context context); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +qmckl_exit_code qmckl_provide_mo_value(qmckl_context context) +{ + + qmckl_exit_code rc; + if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { + return QMCKL_NULL_CONTEXT; + } + + qmckl_context_struct* const ctx = (qmckl_context_struct*) context; + assert (ctx != NULL); + + if (!ctx->ao_basis.provided) { + return qmckl_failwith( context, + QMCKL_NOT_PROVIDED, + "qmckl_ao_basis", + NULL); + } + + rc = qmckl_provide_ao_value(context); + if (rc != QMCKL_SUCCESS) { + return qmckl_failwith( context, + QMCKL_NOT_PROVIDED, + "qmckl_ao_value", + NULL); + } + + if (!ctx->mo_basis.provided) { + return qmckl_failwith( context, + QMCKL_NOT_PROVIDED, + "qmckl_mo_basis", + NULL); + } + + /* Compute if necessary */ + if (ctx->point.date > ctx->mo_basis.mo_value_date) { + + /* Allocate array */ + if (ctx->mo_basis.mo_value == NULL) { + + qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; + mem_info.size = ctx->point.num * ctx->mo_basis.mo_num * sizeof(double); + double* mo_value = (double*) qmckl_malloc(context, mem_info); + + if (mo_value == NULL) { + return qmckl_failwith( context, + QMCKL_ALLOCATION_FAILED, + "qmckl_mo_basis_mo_value", + NULL); + } + ctx->mo_basis.mo_value = mo_value; + } + + if (ctx->mo_basis.mo_vgl_date == ctx->point.date) { + + // mo_vgl has been computed at this step: Just copy the data. + + double * v = &(ctx->mo_basis.mo_value[0]); + double * vgl = &(ctx->mo_basis.mo_vgl[0]); + for (int i=0 ; ipoint.num ; ++i) { + for (int k=0 ; kmo_basis.mo_num ; ++k) { + v[k] = vgl[k]; + } + v += ctx->mo_basis.mo_num; + vgl += ctx->mo_basis.mo_num * 5; + } + + } else { + + rc = qmckl_compute_mo_basis_mo_value(context, + ctx->ao_basis.ao_num, + ctx->mo_basis.mo_num, + ctx->point.num, + ctx->mo_basis.coefficient_t, + ctx->ao_basis.ao_value, + ctx->mo_basis.mo_value); + + if (rc != QMCKL_SUCCESS) { + return rc; + } + + } + + ctx->mo_basis.mo_value_date = ctx->date; + } + + return QMCKL_SUCCESS; +} + #+end_src + +*** Compute + :PROPERTIES: + :Name: qmckl_compute_mo_basis_mo_value + :CRetType: qmckl_exit_code + :FRetType: qmckl_exit_code + :END: + + #+NAME: qmckl_mo_basis_mo_value_args + | Variable | Type | In/Out | Description | + |---------------------+-----------------------------+--------+-------------------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~ao_num~ | ~int64_t~ | in | Number of AOs | + | ~mo_num~ | ~int64_t~ | in | Number of MOs | + | ~point_num~ | ~int64_t~ | in | Number of points | + | ~coef_normalized_t~ | ~double[mo_num][ao_num]~ | in | Transpose of the AO to MO transformation matrix | + | ~ao_value~ | ~double[point_num][ao_num]~ | in | Value of the AOs | + | ~mo_value~ | ~double[point_num][mo_num]~ | out | Value of the MOs | + + + The matrix of AO values is very sparse, so we use a sparse-dense + matrix multiplication instead of a dgemm, as exposed in + https://dx.doi.org/10.1007/978-3-642-38718-0_14. + + + + #+begin_src f90 :comments org :tangle (eval f) :noweb yes +integer function qmckl_compute_mo_basis_mo_value_doc_f(context, & + ao_num, mo_num, point_num, & + coef_normalized_t, ao_value, mo_value) & + result(info) + use qmckl + implicit none + integer(qmckl_context), intent(in) :: context + integer*8 , intent(in) :: ao_num, mo_num + integer*8 , intent(in) :: point_num + double precision , intent(in) :: ao_value(ao_num,point_num) + double precision , intent(in) :: coef_normalized_t(mo_num,ao_num) + double precision , intent(out) :: mo_value(mo_num,point_num) + integer*8 :: i,j,k + double precision :: c1, c2, c3, c4, c5 + + integer*8 :: LDA, LDB, LDC + + info = QMCKL_SUCCESS + if (.True.) then ! fast algorithm + do j=1,point_num + mo_value(:,j) = 0.d0 + do k=1,ao_num + if (ao_value(k,j) /= 0.d0) then + c1 = ao_value(k,j) + do i=1,mo_num + mo_value(i,j) = mo_value(i,j) + coef_normalized_t(i,k) * c1 + end do + end if + end do + end do + + else ! dgemm + + LDA = size(coef_normalized_t,1) + LDB = size(ao_value,1) + LDC = size(mo_value,1) + + info = qmckl_dgemm(context,'N', 'N', mo_num, point_num, ao_num, 1.d0, & + coef_normalized_t, LDA, ao_value, LDB, & + 0.d0, mo_value, LDC) + + end if + +end function qmckl_compute_mo_basis_mo_value_doc_f + #+end_src + + #+CALL: generate_c_header(table=qmckl_mo_basis_mo_value_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_mo_value")) + + #+RESULTS: + #+begin_src c :tangle (eval h_func) :comments org + qmckl_exit_code qmckl_compute_mo_basis_mo_value ( + const qmckl_context context, + const int64_t ao_num, + const int64_t mo_num, + const int64_t point_num, + const double* coef_normalized_t, + const double* ao_value, + double* const mo_value ); + #+end_src + + #+CALL: generate_c_header(table=qmckl_mo_basis_mo_value_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_mo_value_doc")) + + #+RESULTS: + #+begin_src c :tangle (eval h_func) :comments org + qmckl_exit_code qmckl_compute_mo_basis_mo_value_doc ( + const qmckl_context context, + const int64_t ao_num, + const int64_t mo_num, + const int64_t point_num, + const double* coef_normalized_t, + const double* ao_value, + double* const mo_value ); + #+end_src + + #+CALL: generate_c_interface(table=qmckl_mo_basis_mo_value_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_mo_value_doc")) + + #+RESULTS: + #+begin_src f90 :tangle (eval f) :comments org :exports none + integer(c_int32_t) function qmckl_compute_mo_basis_mo_value_doc & + (context, ao_num, mo_num, point_num, coef_normalized_t, ao_value, mo_value) & + bind(C) result(info) + + use, intrinsic :: iso_c_binding + implicit none + + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) , value :: ao_num + integer (c_int64_t) , intent(in) , value :: mo_num + integer (c_int64_t) , intent(in) , value :: point_num + real (c_double ) , intent(in) :: coef_normalized_t(ao_num,mo_num) + real (c_double ) , intent(in) :: ao_value(ao_num,point_num) + real (c_double ) , intent(out) :: mo_value(mo_num,point_num) + + integer(c_int32_t), external :: qmckl_compute_mo_basis_mo_value_doc_f + info = qmckl_compute_mo_basis_mo_value_doc_f & + (context, ao_num, mo_num, point_num, coef_normalized_t, ao_value, mo_value) + + end function qmckl_compute_mo_basis_mo_value_doc + #+end_src + + #+begin_src c :tangle (eval c) :comments org +qmckl_exit_code +qmckl_compute_mo_basis_mo_value (const qmckl_context context, + const int64_t ao_num, + const int64_t mo_num, + const int64_t point_num, + const double* coef_normalized_t, + const double* ao_value, + double* const mo_value ) +{ +#ifdef HAVE_HPC + return qmckl_compute_mo_basis_mo_value_hpc (context, ao_num, mo_num, point_num, coef_normalized_t, ao_value, mo_value); +#else + return qmckl_compute_mo_basis_mo_value_doc (context, ao_num, mo_num, point_num, coef_normalized_t, ao_value, mo_value); +#endif +} + #+end_src + +*** HPC version + + + #+begin_src c :tangle (eval h_func) :comments org +#ifdef HAVE_HPC +qmckl_exit_code +qmckl_compute_mo_basis_mo_value_hpc (const qmckl_context context, + const int64_t ao_num, + const int64_t mo_num, + const int64_t point_num, + const double* coef_normalized_t, + const double* ao_value, + double* const mo_value ); +#endif + #+end_src + + #+begin_src c :tangle (eval c) :comments org +#ifdef HAVE_HPC +qmckl_exit_code +qmckl_compute_mo_basis_mo_value_hpc (const qmckl_context context, + const int64_t ao_num, + const int64_t mo_num, + const int64_t point_num, + const double* restrict coef_normalized_t, + const double* restrict ao_value, + double* restrict const mo_value ) +{ + assert (context != QMCKL_NULL_CONTEXT); + +#ifdef HAVE_OPENMP + #pragma omp parallel for +#endif + for (int64_t ipoint=0 ; ipoint < point_num ; ++ipoint) { + double* restrict const vgl1 = &(mo_value[ipoint*mo_num]); + const double* restrict avgl1 = &(ao_value[ipoint*ao_num]); + + for (int64_t i=0 ; i Date: Fri, 20 May 2022 19:22:56 +0200 Subject: [PATCH 101/111] Fix tests --- org/examples.org | 224 +++++++++++++++++++++++++++---------- org/qmckl_local_energy.org | 2 +- 2 files changed, 167 insertions(+), 59 deletions(-) diff --git a/org/examples.org b/org/examples.org index 58dc366..c1002b2 100644 --- a/org/examples.org +++ b/org/examples.org @@ -3,17 +3,124 @@ #+INCLUDE: ../tools/lib.org In this section, we present examples of usage of QMCkl. -For simplicity, we assume that the wave function parameters are stores +For simplicity, we assume that the wave function parameters are stored in a [[https://github.com/TREX-CoE/trexio][TREXIO]] file. -* Checking errors +* Python - All QMCkl functions return an error code. A convenient way to handle - errors is to write an error-checking function that displays the - error in text format and exits the program. +** Check numerically that MOs are orthonormal - #+NAME: qmckl_check_error - #+begin_src f90 + In this example, we will compute the numerically the overlap + between the molecular orbitals: + + \[ + S_{ij} = \int \phi_i(\mathbf{r}) \phi_j(\mathbf{r}) + \text{d}\mathbf{r} \sim \sum_{k=1}^{N} \phi_i(\mathbf{r}_k) + \phi_j(\mathbf{r}_k) \delta \mathbf{r} + \] + + + #+begin_src python :session +import numpy as np +import qmckl + #+end_src + + #+RESULTS: + + + First, we create a context for the QMCkl calculation, and load the + wave function stored in =h2o_5z.h5= inside it: + + #+begin_src python :session +trexio_filename = "..//share/qmckl/test_data/h2o_5z.h5" + +context = qmckl.context_create() +qmckl.trexio_read(context, trexio_filename) + #+end_src + + #+RESULTS: + : None + + We now define the grid points as a regular grid around the + molecule. + + We fetch the nuclear coordinates from the context, + + #+begin_src python :session :results output +nucl_num = qmckl.get_nucleus_num(context) + +nucl_charge = qmckl.get_nucleus_charge(context, nucl_num) + +nucl_coord = qmckl.get_nucleus_coord(context, 'N', nucl_num*3) +nucl_coord = np.reshape(nucl_coord, (3, nucl_num)) + +for i in range(nucl_num): + print("%d %+f %+f %+f"%(int(nucl_charge[i]), + nucl_coord[i,0], + nucl_coord[i,1], + nucl_coord[i,2]) ) + #+end_src + + #+RESULTS: + : 8 +0.000000 +0.000000 +0.000000 + : 1 -1.430429 +0.000000 -1.107157 + : 1 +1.430429 +0.000000 -1.107157 + + and compute the coordinates of the grid points: + + #+begin_src python :session +nx = ( 40, 40, 40 ) +point_num = nx[0] * nx[1] * nx[2] + +rmin = np.array( list([ np.min(nucl_coord[:,a]) for a in range(3) ]) ) +rmax = np.array( list([ np.max(nucl_coord[:,a]) for a in range(3) ]) ) + +shift = np.array([5.,5.,5.]) + +linspace = [ None for i in range(3) ] +step = [ None for i in range(3) ] +for a in range(3): + linspace[a], step[a] = np.linspace(rmin[a]-shift[a], + rmax[a]+shift[a], + num=nx[a], + retstep=True) + +dr = step[0] * step[1] * step[2] +dr + #+end_src + + #+RESULTS: + : 0.024081249137090373 + + Now the grid is ready, we can create the list of grid points on + which the MOs will be evaluated, and transfer them to the QMCkl + context: + + #+begin_src python :session +point = [] +for x in linspace[0]: + for y in linspace[1]: + for z in linspace[2]: + point += [x, y, z] + +#point = np.array(point) +qmckl.set_point(context, 'N', point, len(point)/3) + #+end_src + + #+RESULTS: + + Then, will first evaluate all the MOs at the grid points, and then we will + compute the overlap between all the MOs. + +* Fortran +** Checking errors + + All QMCkl functions return an error code. A convenient way to handle + errors is to write an error-checking function that displays the + error in text format and exits the program. + + #+NAME: qmckl_check_error + #+begin_src f90 subroutine qmckl_check_error(rc, message) use qmckl implicit none @@ -27,28 +134,28 @@ subroutine qmckl_check_error(rc, message) call exit(rc) end if end subroutine qmckl_check_error - #+end_src + #+end_src -* Computing an atomic orbital on a grid - :PROPERTIES: - :header-args: :tangle ao_grid.f90 - :END: +** Computing an atomic orbital on a grid + :PROPERTIES: + :header-args: :tangle ao_grid.f90 + :END: - The following program, in Fortran, computes the values of an atomic - orbital on a regular 3-dimensional grid. The 100^3 grid points are - automatically defined, such that the molecule fits in a box with 5 - atomic units in the borders. + The following program, in Fortran, computes the values of an atomic + orbital on a regular 3-dimensional grid. The 100^3 grid points are + automatically defined, such that the molecule fits in a box with 5 + atomic units in the borders. - This program uses the ~qmckl_check_error~ function defined above. + This program uses the ~qmckl_check_error~ function defined above. - To use this program, run + To use this program, run - #+begin_src bash :tangle no + #+begin_src bash :tangle no $ ao_grid - #+end_src + #+end_src - #+begin_src f90 :noweb yes + #+begin_src f90 :noweb yes <> program ao_grid @@ -73,11 +180,11 @@ program ao_grid double precision :: rmin(3), rmax(3) double precision, allocatable :: points(:,:) double precision, allocatable :: ao_vgl(:,:,:) - #+end_src + #+end_src - Start by fetching the command-line arguments: + Start by fetching the command-line arguments: - #+begin_src f90 + #+begin_src f90 if (iargc() /= 3) then print *, 'Syntax: ao_grid ' call exit(-1) @@ -92,21 +199,21 @@ program ao_grid print *, 'Error: 0 < point_num < 300' call exit(-1) end if - #+end_src + #+end_src - Create the QMCkl context and initialize it with the wave function - present in the TREXIO file: + Create the QMCkl context and initialize it with the wave function + present in the TREXIO file: - #+begin_src f90 + #+begin_src f90 qmckl_ctx = qmckl_context_create() rc = qmckl_trexio_read(qmckl_ctx, trexio_filename, 1_8*len(trim(trexio_filename))) call qmckl_check_error(rc, 'Read TREXIO') - #+end_src + #+end_src - We need to check that ~ao_id~ is in the range, so we get the total - number of AOs from QMCkl: + We need to check that ~ao_id~ is in the range, so we get the total + number of AOs from QMCkl: - #+begin_src f90 + #+begin_src f90 rc = qmckl_get_ao_basis_ao_num(qmckl_ctx, ao_num) call qmckl_check_error(rc, 'Getting ao_num') @@ -114,24 +221,24 @@ program ao_grid print *, 'Error: 0 < ao_id < ', ao_num call exit(-1) end if - #+end_src + #+end_src - Now we will compute the limits of the box in which the molecule fits. - For that, we first need to ask QMCkl the coordinates of nuclei. + Now we will compute the limits of the box in which the molecule fits. + For that, we first need to ask QMCkl the coordinates of nuclei. - #+begin_src f90 + #+begin_src f90 rc = qmckl_get_nucleus_num(qmckl_ctx, nucl_num) call qmckl_check_error(rc, 'Get nucleus num') allocate( nucl_coord(3, nucl_num) ) rc = qmckl_get_nucleus_coord(qmckl_ctx, 'N', nucl_coord, 3_8*nucl_num) call qmckl_check_error(rc, 'Get nucleus coord') - #+end_src + #+end_src - We now compute the coordinates of opposite points of the box, and - the distance between points along the 3 directions: + We now compute the coordinates of opposite points of the box, and + the distance between points along the 3 directions: - #+begin_src f90 + #+begin_src f90 rmin(1) = minval( nucl_coord(1,:) ) - 5.d0 rmin(2) = minval( nucl_coord(2,:) ) - 5.d0 rmin(3) = minval( nucl_coord(3,:) ) - 5.d0 @@ -141,12 +248,12 @@ program ao_grid rmax(3) = maxval( nucl_coord(3,:) ) + 5.d0 dr(1:3) = (rmax(1:3) - rmin(1:3)) / dble(point_num_x-1) - #+end_src + #+end_src - We now produce the list of point coordinates where the AO will be - evaluated: + We now produce the list of point coordinates where the AO will be + evaluated: - #+begin_src f90 + #+begin_src f90 point_num = point_num_x**3 allocate( points(point_num, 3) ) ipoint=0 @@ -166,34 +273,35 @@ program ao_grid end do z = z + dr(3) end do - #+end_src + #+end_src - We give the points to QMCkl: + We give the points to QMCkl: - #+begin_src f90 + #+begin_src f90 rc = qmckl_set_point(qmckl_ctx, 'T', points, point_num) call qmckl_check_error(rc, 'Setting points') - #+end_src + #+end_src - We allocate the space required to retrieve the values, gradients and - Laplacian of all AOs, and ask to retrieve the values of the - AOs computed at the point positions. + We allocate the space required to retrieve the values, gradients and + Laplacian of all AOs, and ask to retrieve the values of the + AOs computed at the point positions. - #+begin_src f90 + #+begin_src f90 allocate( ao_vgl(ao_num, 5, point_num) ) rc = qmckl_get_ao_basis_ao_vgl(qmckl_ctx, ao_vgl, ao_num*5_8*point_num) call qmckl_check_error(rc, 'Setting points') - #+end_src + #+end_src - We finally print the value of the AO: + We finally print the value of the AO: - #+begin_src f90 + #+begin_src f90 do ipoint=1, point_num print '(3(F16.10,X),E20.10)', points(ipoint, 1:3), ao_vgl(ao_id,1,ipoint) end do - #+end_src + #+end_src - #+begin_src f90 + #+begin_src f90 deallocate( nucl_coord, points, ao_vgl ) end program ao_grid - #+end_src + #+end_src + diff --git a/org/qmckl_local_energy.org b/org/qmckl_local_energy.org index 1ee61e0..9dcc715 100644 --- a/org/qmckl_local_energy.org +++ b/org/qmckl_local_energy.org @@ -1289,7 +1289,7 @@ end function qmckl_compute_local_energy_f double local_energy[chbrclf_walk_num]; -rc = qmckl_get_local_energy(context, &(local_energy[0]), walk_num); +rc = qmckl_get_local_energy(context, &(local_energy[0]), chbrclf_walk_num); assert (rc == QMCKL_SUCCESS); #+end_src From ce1aeb324d45a745a4b5b7313741249b7197e363 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 20 May 2022 19:57:01 +0200 Subject: [PATCH 102/111] Change point API to make it consistent for Python --- org/examples.org | 6 +++--- org/qmckl_electron.org | 2 +- org/qmckl_point.org | 20 +++++++++++++++----- python/src/qmckl.i | 4 ++++ 4 files changed, 23 insertions(+), 9 deletions(-) diff --git a/org/examples.org b/org/examples.org index c1002b2..eef87b4 100644 --- a/org/examples.org +++ b/org/examples.org @@ -101,10 +101,10 @@ point = [] for x in linspace[0]: for y in linspace[1]: for z in linspace[2]: - point += [x, y, z] + point += [ [x, y, z] ] -#point = np.array(point) -qmckl.set_point(context, 'N', point, len(point)/3) +point = np.array(point) +qmckl.set_point(context, 'N', len(point), point) #+end_src #+RESULTS: diff --git a/org/qmckl_electron.org b/org/qmckl_electron.org index c0c0254..a4736cc 100644 --- a/org/qmckl_electron.org +++ b/org/qmckl_electron.org @@ -718,7 +718,7 @@ qmckl_set_electron_coord(qmckl_context context, ctx->electron.coord_old = ctx->electron.coord_new ; qmckl_exit_code rc; - rc = qmckl_set_point(context, transp, coord, size_max/3); + rc = qmckl_set_point(context, transp, size_max/3, coord, size_max); assert (rc == QMCKL_SUCCESS); ctx->electron.coord_new = ctx->point.coord ; diff --git a/org/qmckl_point.org b/org/qmckl_point.org index 74a1e6a..306502f 100644 --- a/org/qmckl_point.org +++ b/org/qmckl_point.org @@ -263,8 +263,9 @@ end interface #+begin_src c :comments org :tangle (eval h_func) qmckl_exit_code qmckl_set_point (qmckl_context context, const char transp, + const int64_t num, const double* coord, - const int64_t num); + const int64_t size_max); #+end_src Copy a sequence of ~num~ points $(x,y,z)$ into the context. @@ -273,14 +274,22 @@ qmckl_exit_code qmckl_set_point (qmckl_context context, qmckl_exit_code qmckl_set_point (qmckl_context context, const char transp, + const int64_t num, const double* coord, - const int64_t num) + const int64_t size_max) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } + if (size_max < 3*num) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_4, + "qmckl_set_point", + "Array too small"); + } + if (transp != 'N' && transp != 'T') { return qmckl_failwith( context, QMCKL_INVALID_ARG_2, @@ -349,7 +358,7 @@ qmckl_set_point (qmckl_context context, #+begin_src f90 :comments org :tangle (eval fh_func) :noweb yes interface integer(c_int32_t) function qmckl_set_point(context, & - transp, coord, num) bind(C) + transp, num, coord, size_max) bind(C) use, intrinsic :: iso_c_binding import implicit none @@ -358,6 +367,7 @@ interface character(c_char) , intent(in) , value :: transp real (c_double ) , intent(in) :: coord(*) integer (c_int64_t) , intent(in) , value :: num + integer (c_int64_t) , intent(in) , value :: size_max end function end interface #+end_src @@ -380,7 +390,7 @@ double coord3[point_num*3]; rc = qmckl_get_point (context, 'N', coord2, (point_num*3)); assert(rc == QMCKL_NOT_PROVIDED); -rc = qmckl_set_point (context, 'N', coord, point_num); +rc = qmckl_set_point (context, 'N', point_num, coord, (point_num*3)); assert(rc == QMCKL_SUCCESS); int64_t n; @@ -404,7 +414,7 @@ for (int64_t i=0 ; i Date: Fri, 20 May 2022 23:20:06 +0200 Subject: [PATCH 103/111] Added Python example. --- org/examples.org | 101 ++++++++++++++++++++++++++++++++++++----------- 1 file changed, 77 insertions(+), 24 deletions(-) diff --git a/org/examples.org b/org/examples.org index eef87b4..8650c40 100644 --- a/org/examples.org +++ b/org/examples.org @@ -7,16 +7,20 @@ For simplicity, we assume that the wave function parameters are stored in a [[https://github.com/TREX-CoE/trexio][TREXIO]] file. * Python - ** Check numerically that MOs are orthonormal - In this example, we will compute the numerically the overlap + In this example, we will compute numerically the overlap between the molecular orbitals: \[ S_{ij} = \int \phi_i(\mathbf{r}) \phi_j(\mathbf{r}) \text{d}\mathbf{r} \sim \sum_{k=1}^{N} \phi_i(\mathbf{r}_k) - \phi_j(\mathbf{r}_k) \delta \mathbf{r} + \phi_j(\mathbf{r}_k) \delta \mathbf{r} + \] + \[ + S_{ij} = \langle \phi_i | \phi_j \rangle + \sim \sum_{k=1}^{N} \langle \phi_i | \mathbf{r}_k \rangle + \langle \mathbf{r}_k | \phi_j \rangle \] @@ -27,9 +31,9 @@ import qmckl #+RESULTS: - First, we create a context for the QMCkl calculation, and load the - wave function stored in =h2o_5z.h5= inside it: + wave function stored in =h2o_5z.h5= inside it. It is a Hartree-Fock + determinant for the water molecule in the cc-pV5Z basis set. #+begin_src python :session trexio_filename = "..//share/qmckl/test_data/h2o_5z.h5" @@ -41,12 +45,12 @@ qmckl.trexio_read(context, trexio_filename) #+RESULTS: : None - We now define the grid points as a regular grid around the + We now define the grid points $\mathbf{r}_k$ as a regular grid around the molecule. We fetch the nuclear coordinates from the context, - #+begin_src python :session :results output + #+begin_src python :session :results output :export both nucl_num = qmckl.get_nucleus_num(context) nucl_charge = qmckl.get_nucleus_charge(context, nucl_num) @@ -61,21 +65,22 @@ for i in range(nucl_num): nucl_coord[i,2]) ) #+end_src - #+RESULTS: - : 8 +0.000000 +0.000000 +0.000000 - : 1 -1.430429 +0.000000 -1.107157 - : 1 +1.430429 +0.000000 -1.107157 + #+begin_example +8 +0.000000 +0.000000 +0.000000 +1 -1.430429 +0.000000 -1.107157 +1 +1.430429 +0.000000 -1.107157 + #+end_example and compute the coordinates of the grid points: #+begin_src python :session -nx = ( 40, 40, 40 ) +nx = ( 120, 120, 120 ) +shift = np.array([5.,5.,5.]) point_num = nx[0] * nx[1] * nx[2] rmin = np.array( list([ np.min(nucl_coord[:,a]) for a in range(3) ]) ) rmax = np.array( list([ np.max(nucl_coord[:,a]) for a in range(3) ]) ) -shift = np.array([5.,5.,5.]) linspace = [ None for i in range(3) ] step = [ None for i in range(3) ] @@ -86,15 +91,13 @@ for a in range(3): retstep=True) dr = step[0] * step[1] * step[2] -dr #+end_src #+RESULTS: - : 0.024081249137090373 - Now the grid is ready, we can create the list of grid points on - which the MOs will be evaluated, and transfer them to the QMCkl - context: + Now the grid is ready, we can create the list of grid points + $\mathbf{r}_k$ on which the MOs $\phi_i$ will be evaluated, and + transfer them to the QMCkl context: #+begin_src python :session point = [] @@ -104,13 +107,63 @@ for x in linspace[0]: point += [ [x, y, z] ] point = np.array(point) -qmckl.set_point(context, 'N', len(point), point) +point_num = len(point) +qmckl.set_point(context, 'N', point_num, np.reshape(point, (point_num*3))) #+end_src #+RESULTS: + : None - Then, will first evaluate all the MOs at the grid points, and then we will - compute the overlap between all the MOs. + Then, we evaluate all the MOs at the grid points (and time the execution), + and thus obtain the matrix $M_{ki} = \langle \mathbf{r}_k | \phi_i \rangle = + \phi_i(\mathbf{r}_k)$. + + #+begin_src python :session :results output :export both +import time + +mo_num = qmckl.get_mo_basis_mo_num(context) + +before = time.time() +mo_value = qmckl.get_mo_basis_mo_value(context, point_num*mo_num) +after = time.time() + +mo_value = np.reshape( mo_value, (point_num, mo_num) ) + +print("Number of MOs: ", mo_num) +print("Number of grid points: ", point_num) +print("Execution time : ", (after - before), "seconds") + + #+end_src + + #+begin_example +Number of MOs: 201 +Number of grid points: 1728000 +Execution time : 3.511528968811035 seconds + #+end_example + + and finally we compute the overlap between all the MOs as + $M^\dagger M$. + + #+begin_src python :session :results output +overlap = mo_value.T @ mo_value * dr +print (overlap) + #+end_src + + #+begin_example + [[ 9.88693941e-01 2.34719693e-03 -1.50518232e-08 ... 3.12084178e-09 + -5.81064929e-10 3.70130091e-02] + [ 2.34719693e-03 9.99509628e-01 3.18930040e-09 ... -2.46888958e-10 + -1.06064273e-09 -7.65567973e-03] + [-1.50518232e-08 3.18930040e-09 9.99995073e-01 ... -5.84882580e-06 + -1.21598117e-06 4.59036468e-08] + ... + [ 3.12084178e-09 -2.46888958e-10 -5.84882580e-06 ... 1.00019107e+00 + -2.03342837e-04 -1.36954855e-08] + [-5.81064929e-10 -1.06064273e-09 -1.21598117e-06 ... -2.03342837e-04 + 9.99262427e-01 1.18264754e-09] + [ 3.70130091e-02 -7.65567973e-03 4.59036468e-08 ... -1.36954855e-08 + 1.18264754e-09 8.97215950e-01]] + #+end_example * Fortran ** Checking errors @@ -278,7 +331,7 @@ program ao_grid We give the points to QMCkl: #+begin_src f90 - rc = qmckl_set_point(qmckl_ctx, 'T', points, point_num) + rc = qmckl_set_point(qmckl_ctx, 'T', point_num, points, size(points)*1_8 ) call qmckl_check_error(rc, 'Setting points') #+end_src @@ -292,11 +345,11 @@ program ao_grid call qmckl_check_error(rc, 'Setting points') #+end_src - We finally print the value of the AO: + We finally print the value and Laplacian of the AO: #+begin_src f90 do ipoint=1, point_num - print '(3(F16.10,X),E20.10)', points(ipoint, 1:3), ao_vgl(ao_id,1,ipoint) + print '(3(F10.6,X),2(E20.10,X))', points(ipoint, 1:3), ao_vgl(ao_id,1,ipoint), ao_vgl(ao_id,5,ipoint) end do #+end_src From 222574e9859e6fea3e6ccacbcbfc138bd8dbf8ed Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 3 Jun 2022 15:38:02 +0200 Subject: [PATCH 104/111] transa -> transb: Thanks to Axel Auweter ;-) --- org/qmckl_distance.org | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/org/qmckl_distance.org b/org/qmckl_distance.org index 6d3900e..2160ed7 100644 --- a/org/qmckl_distance.org +++ b/org/qmckl_distance.org @@ -133,7 +133,7 @@ integer function qmckl_distance_sq_f(context, transa, transb, m, n, & if (transb == 'N' .or. transb == 'n') then continue - else if (transa == 'T' .or. transa == 't') then + else if (transb == 'T' .or. transb == 't') then transab = transab + 2 else transab = -100 @@ -533,7 +533,7 @@ integer function qmckl_distance_f(context, transa, transb, m, n, & if (transb == 'N' .or. transb == 'n') then continue - else if (transa == 'T' .or. transa == 't') then + else if (transb == 'T' .or. transb == 't') then transab = transab + 2 else transab = -100 @@ -1314,7 +1314,7 @@ integer function qmckl_distance_rescaled_deriv_e_f(context, transa, transb, m, n if (transb == 'N' .or. transb == 'n') then continue - else if (transa == 'T' .or. transa == 't') then + else if (transb == 'T' .or. transb == 't') then transab = transab + 2 else transab = -100 From 2784e894d473cc96eeb8f4a8ea3253de993e6ce1 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 7 Jun 2022 15:55:48 +0200 Subject: [PATCH 105/111] python -> python3 --- autogen.sh | 2 +- org/qmckl_jastrow.org | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/autogen.sh b/autogen.sh index 588976a..018116f 100755 --- a/autogen.sh +++ b/autogen.sh @@ -1,5 +1,5 @@ #!/bin/bash export srcdir="." -python ${srcdir}/tools/build_makefile.py +python3 ${srcdir}/tools/build_makefile.py autoreconf -i -Wall --no-recursive diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 3007181..5fe060a 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -141,7 +141,7 @@ int main() { | ~bord_num~ | ~int64_t~ | in | The number of b coeffecients | | ~cord_num~ | ~int64_t~ | in | The number of c coeffecients | | ~type_nucl_num~ | ~int64_t~ | in | Number of Nucleii types | - | ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | IDs of types of Nucleii | + | ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | IDs of types of Nuclei | | ~aord_vector~ | ~double[aord_num + 1][type_nucl_num]~ | in | Order of a polynomial coefficients | | ~bord_vector~ | ~double[bord_num + 1]~ | in | Order of b polynomial coefficients | | ~cord_vector~ | ~double[cord_num][type_nucl_num]~ | in | Order of c polynomial coefficients | From 07e1e44f0538ded21b98bc56469ebb08628e8bb5 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sat, 11 Jun 2022 10:57:58 +0200 Subject: [PATCH 106/111] Include assembly in qmckl_ao --- org/qmckl_ao.org | 100 +++++++++++++++++++++++++++++++++++++++++------ 1 file changed, 87 insertions(+), 13 deletions(-) diff --git a/org/qmckl_ao.org b/org/qmckl_ao.org index 4120690..b1734de 100644 --- a/org/qmckl_ao.org +++ b/org/qmckl_ao.org @@ -3034,7 +3034,7 @@ qmckl_get_ao_basis_ao_vgl_inplace (qmckl_context context, double* const ao_vgl, const int64_t size_max); #+end_src - + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_get_ao_basis_ao_vgl_inplace (qmckl_context context, @@ -3093,7 +3093,7 @@ qmckl_get_ao_basis_ao_vgl_inplace (qmckl_context context, #+end_src - + #+begin_src c :comments org :tangle (eval h_func) :noweb yes qmckl_exit_code qmckl_get_ao_basis_ao_value (qmckl_context context, @@ -3161,7 +3161,7 @@ qmckl_get_ao_basis_ao_value_inplace (qmckl_context context, double* const ao_value, const int64_t size_max); #+end_src - + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_get_ao_basis_ao_value_inplace (qmckl_context context, @@ -6521,20 +6521,94 @@ qmckl_compute_ao_vgl_hpc_gaussian ( exp_mat[iprim][4] = f * (3.0 - 2.0 * ar2[iprim]); } + +/* --- */ for (int i=0 ; i Date: Tue, 14 Jun 2022 22:30:33 +0200 Subject: [PATCH 107/111] Switch for asm in AOs --- org/qmckl_ao.org | 33 ++++++++++++++++++++++++++------- 1 file changed, 26 insertions(+), 7 deletions(-) diff --git a/org/qmckl_ao.org b/org/qmckl_ao.org index b1734de..1e10ccf 100644 --- a/org/qmckl_ao.org +++ b/org/qmckl_ao.org @@ -6521,8 +6521,25 @@ qmckl_compute_ao_vgl_hpc_gaussian ( exp_mat[iprim][4] = f * (3.0 - 2.0 * ar2[iprim]); } - + /* --- */ + switch (8) { + case(5): + + for (int i=0 ; i Date: Wed, 15 Jun 2022 11:11:11 +0200 Subject: [PATCH 108/111] [CI] Disable debugging on MacOS --- .github/workflows/test-build.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/test-build.yml b/.github/workflows/test-build.yml index 4bfb193..c85a10e 100644 --- a/.github/workflows/test-build.yml +++ b/.github/workflows/test-build.yml @@ -121,7 +121,7 @@ jobs: run: | export PKG_CONFIG_PATH=${PWD}/trexio/_install/lib/pkgconfig:$PKG_CONFIG_PATH ./autogen.sh - ./configure CC=gcc-10 FC=gfortran-10 --enable-silent-rules --enable-debug + ./configure CC=gcc-10 FC=gfortran-10 --enable-silent-rules make -j 4 - name: Run test From d21adadcf2f9d86c8fdd1aca5e0b8dfccd67c696 Mon Sep 17 00:00:00 2001 From: Evgeny Posenitskiy <45995097+q-posev@users.noreply.github.com> Date: Wed, 15 Jun 2022 11:36:39 +0200 Subject: [PATCH 109/111] [CI] Disable the broker MacOS CI --- .github/workflows/test-build.yml | 114 +++++++++++++++---------------- 1 file changed, 57 insertions(+), 57 deletions(-) diff --git a/.github/workflows/test-build.yml b/.github/workflows/test-build.yml index c85a10e..16b32ce 100644 --- a/.github/workflows/test-build.yml +++ b/.github/workflows/test-build.yml @@ -76,60 +76,60 @@ jobs: run: make python-test working-directory: _build - x86_macos: - - runs-on: macos-latest - name: x86 MacOS latest - - steps: - - uses: actions/checkout@v2 - - name: install dependencies - run: brew install emacs hdf5 automake pkg-config - - - name: Symlink gfortran (macOS) - if: runner.os == 'macOS' - run: | - # make sure gfortran is available - # https://github.com/actions/virtual-environments/issues/2524 - # https://github.com/cbg-ethz/dce/blob/master/.github/workflows/pkgdown.yaml - sudo ln -s /usr/local/bin/gfortran-10 /usr/local/bin/gfortran - sudo mkdir /usr/local/gfortran - sudo ln -s /usr/local/Cellar/gcc@10/*/lib/gcc/10 /usr/local/gfortran/lib - gfortran --version - - - name: Install the latest TREXIO from the GitHub clone - run: | - git clone https://github.com/TREX-CoE/trexio.git - cd trexio - ./autogen.sh - ./configure --prefix=${PWD}/_install --enable-silent-rules - make -j 4 - make install - - - name: Test TREXIO - run: make -j 4 check - working-directory: trexio - - - name: Archive TREXIO test log file - if: failure() - uses: actions/upload-artifact@v2 - with: - name: test-report-trexio-macos - path: trexio/test-suite.log - - - name: Build QMCkl - run: | - export PKG_CONFIG_PATH=${PWD}/trexio/_install/lib/pkgconfig:$PKG_CONFIG_PATH - ./autogen.sh - ./configure CC=gcc-10 FC=gfortran-10 --enable-silent-rules - make -j 4 - - - name: Run test - run: make -j 4 check - - - name: Archive test log file - if: failure() - uses: actions/upload-artifact@v2 - with: - name: test-report-macos - path: test-suite.log +# x86_macos: +# +# runs-on: macos-latest +# name: x86 MacOS latest +# +# steps: +# - uses: actions/checkout@v2 +# - name: install dependencies +# run: brew install emacs hdf5 automake pkg-config +# +# - name: Symlink gfortran (macOS) +# if: runner.os == 'macOS' +# run: | +# # make sure gfortran is available +# # https://github.com/actions/virtual-environments/issues/2524 +# # https://github.com/cbg-ethz/dce/blob/master/.github/workflows/pkgdown.yaml +# sudo ln -s /usr/local/bin/gfortran-10 /usr/local/bin/gfortran +# sudo mkdir /usr/local/gfortran +# sudo ln -s /usr/local/Cellar/gcc@10/*/lib/gcc/10 /usr/local/gfortran/lib +# gfortran --version +# +# - name: Install the latest TREXIO from the GitHub clone +# run: | +# git clone https://github.com/TREX-CoE/trexio.git +# cd trexio +# ./autogen.sh +# ./configure --prefix=${PWD}/_install --enable-silent-rules +# make -j 4 +# make install +# +# - name: Test TREXIO +# run: make -j 4 check +# working-directory: trexio +# +# - name: Archive TREXIO test log file +# if: failure() +# uses: actions/upload-artifact@v2 +# with: +# name: test-report-trexio-macos +# path: trexio/test-suite.log +# +# - name: Build QMCkl +# run: | +# export PKG_CONFIG_PATH=${PWD}/trexio/_install/lib/pkgconfig:$PKG_CONFIG_PATH +# ./autogen.sh +# ./configure CC=gcc-10 FC=gfortran-10 --enable-silent-rules +# make -j 4 +# +# - name: Run test +# run: make -j 4 check +# +# - name: Archive test log file +# if: failure() +# uses: actions/upload-artifact@v2 +# with: +# name: test-report-macos +# path: test-suite.log From b5423dca3db1eee9bca227d069458791cdfd68dd Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 15 Jun 2022 16:12:33 +0200 Subject: [PATCH 110/111] Add missing fortran line --- org/qmckl_mo.org | 1 + 1 file changed, 1 insertion(+) diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index 4a148c6..bdc6383 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -262,6 +262,7 @@ bool qmckl_mo_basis_provided(const qmckl_context context) { *** Fortran interfaces + #+begin_src f90 :tangle (eval fh_func) :comments org interface integer(c_int32_t) function qmckl_get_mo_basis_mo_num (context, & mo_num) bind(C) From 3b6a85d40467479dbf3543cf47d4e879615189ab Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 15 Jun 2022 16:20:12 +0200 Subject: [PATCH 111/111] Fix typo --- org/qmckl_mo.org | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index bdc6383..d44cee3 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -282,7 +282,7 @@ interface implicit none integer (c_int64_t) , intent(in) , value :: context double precision, intent(out) :: coefficient(*) - integer (c_int64_t) , intent(int), value :: size_max + integer (c_int64_t) , intent(in), value :: size_max end function qmckl_get_mo_basis_coefficient end interface