From e995d81b7e193253084a9f6fe45d9bcc1cca6e47 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 20 Apr 2022 15:55:59 +0200 Subject: [PATCH 1/9] 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 4f8bb57..84fe3ef 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -257,6 +257,35 @@ 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 5c5c13f5b3ea32138a6da96401afa6038e5da15a Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 20 Apr 2022 16:11:06 +0200 Subject: [PATCH 2/9] Fix previous commit --- org/qmckl_mo.org | 42 +++++++++++++++++++++--------------------- 1 file changed, 21 insertions(+), 21 deletions(-) diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index 84fe3ef..88fe69c 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -257,10 +257,10 @@ bool qmckl_mo_basis_provided(const qmckl_context context) { #+end_src - + *** Fortran interfaces - #+begin_src f90 :tangle (eval fh_func) :comments org + #+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) @@ -280,7 +280,7 @@ 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 @@ -397,7 +397,7 @@ qmckl_exit_code qmckl_finalize_mo_basis(qmckl_context context) { } assert (ctx->mo_basis.coefficient != NULL); - + if (ctx->mo_basis.coefficient_t != NULL) { qmckl_exit_code rc = qmckl_free(context, ctx->mo_basis.coefficient); if (rc != QMCKL_SUCCESS) { @@ -474,7 +474,7 @@ qmckl_get_mo_basis_mo_vgl(qmckl_context context, use, intrinsic :: iso_c_binding import implicit none - + integer (c_int64_t) , intent(in) , value :: context double precision, intent(out) :: mo_vgl(*) integer (c_int64_t) , intent(in) , value :: size_max @@ -648,8 +648,8 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context) 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_vgl_doc_f(context, & ao_num, mo_num, point_num, & @@ -700,7 +700,7 @@ end function qmckl_compute_mo_basis_mo_vgl_doc_f const int64_t point_num, const double* coef_normalized_t, const double* ao_vgl, - double* const mo_vgl ); + double* const mo_vgl ); #+end_src #+CALL: generate_c_header(table=qmckl_mo_basis_mo_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_mo_vgl_doc")) @@ -714,11 +714,11 @@ end function qmckl_compute_mo_basis_mo_vgl_doc_f const int64_t point_num, const double* coef_normalized_t, const double* ao_vgl, - double* const mo_vgl ); + double* const mo_vgl ); #+end_src #+CALL: generate_c_interface(table=qmckl_mo_basis_mo_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_mo_vgl_doc")) - + #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_mo_basis_mo_vgl_doc & @@ -743,7 +743,7 @@ end function qmckl_compute_mo_basis_mo_vgl_doc_f end function qmckl_compute_mo_basis_mo_vgl_doc #+end_src - #+begin_src c :tangle (eval c) :comments org + #+begin_src c :tangle (eval c) :comments org qmckl_exit_code qmckl_compute_mo_basis_mo_vgl (const qmckl_context context, const int64_t ao_num, @@ -760,12 +760,12 @@ qmckl_compute_mo_basis_mo_vgl (const qmckl_context context, #endif } #+end_src - - -*** HPC version - - #+begin_src c :tangle (eval h_func) :comments org + +*** HPC version + + + #+begin_src c :tangle (eval h_func) :comments org #ifdef HAVE_HPC qmckl_exit_code qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context, @@ -778,7 +778,7 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context, #endif #+end_src - #+begin_src c :tangle (eval c) :comments org + #+begin_src c :tangle (eval c) :comments org #ifdef HAVE_HPC qmckl_exit_code qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context, @@ -844,22 +844,22 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context, const double a21 = av1[n+1]; const double a31 = av1[n+2]; const double a41 = av1[n+3]; - + const double a12 = av2[n ]; const double a22 = av2[n+1]; const double a32 = av2[n+2]; const double a42 = av2[n+3]; - + const double a13 = av3[n ]; const double a23 = av3[n+1]; const double a33 = av3[n+2]; const double a43 = av3[n+3]; - + const double a14 = av4[n ]; const double a24 = av4[n+1]; const double a34 = av4[n+2]; const double a44 = av4[n+3]; - + const double a15 = av5[n ]; const double a25 = av5[n+1]; const double a35 = av5[n+2]; From 4367d03353ced5f5fcb2b7b758070e20051653ae Mon Sep 17 00:00:00 2001 From: q-posev Date: Mon, 2 May 2022 16:37:15 +0200 Subject: [PATCH 3/9] Fix typos in function names --- org/qmckl_numprec.org | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/org/qmckl_numprec.org b/org/qmckl_numprec.org index 3b73dc3..7c5f26f 100644 --- a/org/qmckl_numprec.org +++ b/org/qmckl_numprec.org @@ -250,19 +250,19 @@ qmckl_exit_code qmckl_set_numprec_range(const qmckl_context context, const int r # Fortran interface #+begin_src f90 :tangle (eval fh_func) interface - integer (qmckl_exit_code) function qmckl_numprec_set_range(context, range) bind(C) + integer (qmckl_exit_code) function qmckl_set_numprec_range(context, range) bind(C) use, intrinsic :: iso_c_binding import integer (qmckl_context), intent(in), value :: context integer (c_int32_t), intent(in), value :: range - end function qmckl_numprec_set_range + end function qmckl_set_numprec_range end interface #+end_src ~qmckl_get_numprec_range~ returns the value of the numerical range in the context. #+begin_src c :comments org :tangle (eval h_func) :exports none -int32_t qmckl_get_numprec_get_range(const qmckl_context context); +int32_t qmckl_get_numprec_range(const qmckl_context context); #+end_src # Source From 5a833cf3f09e6e1fd102517a36db029b47b6e120 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 5 May 2022 16:25:32 +0200 Subject: [PATCH 4/9] Restored dgemm for AO to MO in doc version --- org/qmckl_mo.org | 52 +++++++++++++++++++++++++++++++----------------- 1 file changed, 34 insertions(+), 18 deletions(-) diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index 88fe69c..5d49030 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -666,25 +666,41 @@ integer function qmckl_compute_mo_basis_mo_vgl_doc_f(context, & integer*8 :: i,j,k double precision :: c1, c2, c3, c4, c5 - do j=1,point_num - mo_vgl(:,:,j) = 0.d0 - do k=1,ao_num - if (ao_vgl(k,1,j) /= 0.d0) then - c1 = ao_vgl(k,1,j) - c2 = ao_vgl(k,2,j) - c3 = ao_vgl(k,3,j) - c4 = ao_vgl(k,4,j) - c5 = ao_vgl(k,5,j) - do i=1,mo_num - mo_vgl(i,1,j) = mo_vgl(i,1,j) + coef_normalized_t(i,k) * c1 - mo_vgl(i,2,j) = mo_vgl(i,2,j) + coef_normalized_t(i,k) * c2 - mo_vgl(i,3,j) = mo_vgl(i,3,j) + coef_normalized_t(i,k) * c3 - mo_vgl(i,4,j) = mo_vgl(i,4,j) + coef_normalized_t(i,k) * c4 - mo_vgl(i,5,j) = mo_vgl(i,5,j) + coef_normalized_t(i,k) * c5 - end do - end if + integer*8 :: LDA, LDB, LDC + + info = QMCKL_SUCCESS + if (.False.) then ! fast algorithm + do j=1,point_num + mo_vgl(:,:,j) = 0.d0 + do k=1,ao_num + if (ao_vgl(k,1,j) /= 0.d0) then + c1 = ao_vgl(k,1,j) + c2 = ao_vgl(k,2,j) + c3 = ao_vgl(k,3,j) + c4 = ao_vgl(k,4,j) + c5 = ao_vgl(k,5,j) + do i=1,mo_num + mo_vgl(i,1,j) = mo_vgl(i,1,j) + coef_normalized_t(i,k) * c1 + mo_vgl(i,2,j) = mo_vgl(i,2,j) + coef_normalized_t(i,k) * c2 + mo_vgl(i,3,j) = mo_vgl(i,3,j) + coef_normalized_t(i,k) * c3 + mo_vgl(i,4,j) = mo_vgl(i,4,j) + coef_normalized_t(i,k) * c4 + mo_vgl(i,5,j) = mo_vgl(i,5,j) + coef_normalized_t(i,k) * c5 + end do + end if + end do end do - end do + + else ! dgemm + + LDA = size(coef_normalized_t,1) + LDB = size(ao_vgl,1) + LDC = size(mo_vgl,1) + + info = qmckl_dgemm(context,'N', 'N', mo_num, point_num*5_8, ao_num*1_8, 1.d0, & + coef_normalized_t, LDA, ao_vgl, LDB, & + 0.d0, mo_vgl, LDC) + + end if end function qmckl_compute_mo_basis_mo_vgl_doc_f #+end_src From 1889fed1006921c78fc11c8de16e9cb780f41d84 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 5 May 2022 20:49:44 +0200 Subject: [PATCH 5/9] Fixed mo bug --- org/qmckl_mo.org | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index 5d49030..66023c0 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -669,7 +669,7 @@ integer function qmckl_compute_mo_basis_mo_vgl_doc_f(context, & integer*8 :: LDA, LDB, LDC info = QMCKL_SUCCESS - if (.False.) then ! fast algorithm + if (.True.) then ! fast algorithm do j=1,point_num mo_vgl(:,:,j) = 0.d0 do k=1,ao_num @@ -810,11 +810,12 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context, #endif for (int64_t ipoint=0 ; ipoint < point_num ; ++ipoint) { double* restrict const vgl1 = &(mo_vgl[ipoint*5*mo_num]); - const double* restrict avgl1 = &(ao_vgl[ipoint*5*ao_num]); double* restrict const vgl2 = vgl1 + mo_num; double* restrict const vgl3 = vgl1 + (mo_num << 1); double* restrict const vgl4 = vgl1 + (mo_num << 1) + mo_num; double* restrict const vgl5 = vgl1 + (mo_num << 2); + + const double* restrict avgl1 = &(ao_vgl[ipoint*5*ao_num]); const double* restrict avgl2 = avgl1 + ao_num; const double* restrict avgl3 = avgl1 + (ao_num << 1); const double* restrict avgl4 = avgl1 + (ao_num << 1) + ao_num; @@ -849,6 +850,7 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context, } int64_t n; + for (n=0 ; n < nidx-4 ; n+=4) { int64_t k = idx[n]; const double* restrict ck1 = coef_normalized_t + idx[n ]*mo_num; @@ -893,8 +895,7 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context, } } - int64_t n0 = nidx-4; - n0 = n0 < 0 ? 0 : n0; + 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]; From 2ea9e504218215b089376abd3e7038e7dbe66617 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 5 Apr 2022 11:44:17 +0200 Subject: [PATCH 6/9] 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 7/9] 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 8/9] 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 9/9] 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