mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-08-16 18:38:28 +02:00
Merge branch 'gpu' of github.com:TREX-CoE/qmckl into gpu
This commit is contained in:
commit
88e8404b2a
@ -1507,7 +1507,6 @@ qmckl_exit_code qmckl_compute_asymp_jasb (
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# #+CALL: generate_c_header(table=qmckl_asymp_jasb_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+RESULTS:
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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qmckl_exit_code qmckl_compute_asymp_jasb (
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const qmckl_context context,
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@ -1856,9 +1855,8 @@ qmckl_exit_code qmckl_compute_factor_ee (
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}
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#+end_src
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#+CALL: generate_c_header(table=qmckl_factor_ee_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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# #+CALL: generate_c_header(table=qmckl_factor_ee_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+RESULTS:
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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qmckl_exit_code qmckl_compute_factor_ee (
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const qmckl_context context,
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@ -2169,7 +2167,7 @@ end function qmckl_compute_factor_ee_deriv_e_f
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# #+CALL: generate_c_header(table=qmckl_factor_ee_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+RESULTS:
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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qmckl_exit_code qmckl_compute_factor_ee_deriv_e (
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const qmckl_context context,
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@ -3242,7 +3240,7 @@ qmckl_exit_code qmckl_provide_een_rescaled_e(qmckl_context context)
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| ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | out | Electron-electron rescaled distances |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_een_rescaled_e_f( &
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integer function qmckl_compute_een_rescaled_e_doc_f( &
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context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, &
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ee_distance, een_rescaled_e) &
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result(info)
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@ -3261,7 +3259,6 @@ integer function qmckl_compute_een_rescaled_e_f( &
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allocate(een_rescaled_e_ij(elec_num * (elec_num - 1) / 2, cord_num + 1))
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info = QMCKL_SUCCESS
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if (context == QMCKL_NULL_CONTEXT) then
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@ -3290,6 +3287,7 @@ integer function qmckl_compute_een_rescaled_e_f( &
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een_rescaled_e_ij = 0.0d0
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een_rescaled_e_ij(:, 1) = 1.0d0
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k = 0
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do j = 1, elec_num
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do i = 1, j - 1
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@ -3298,6 +3296,7 @@ integer function qmckl_compute_een_rescaled_e_f( &
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end do
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end do
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do l = 2, cord_num
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do k = 1, elec_num * (elec_num - 1)/2
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een_rescaled_e_ij(k, l + 1) = een_rescaled_e_ij(k, l + 1 - 1) * een_rescaled_e_ij(k, 2)
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@ -3306,6 +3305,7 @@ integer function qmckl_compute_een_rescaled_e_f( &
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! prepare the actual een table
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een_rescaled_e(:, :, 0, nw) = 1.0d0
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do l = 1, cord_num
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k = 0
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do j = 1, elec_num
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@ -3326,7 +3326,7 @@ integer function qmckl_compute_een_rescaled_e_f( &
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end do
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end function qmckl_compute_een_rescaled_e_f
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end function qmckl_compute_een_rescaled_e_doc_f
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#+end_src
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# #+CALL: generate_c_header(table=qmckl_factor_een_rescaled_e_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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@ -3342,13 +3342,14 @@ end function qmckl_compute_een_rescaled_e_f
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double* const een_rescaled_e );
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_factor_een_rescaled_e_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+CALL: generate_c_interface(table=qmckl_factor_een_rescaled_e_args,rettyp=get_value("CRetType"),fname="qmckl_compute_een_rescaled_e_doc")
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#+RESULTS:
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#+begin_src f90 :tangle (eval f) :comments org :exports none
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integer(c_int32_t) function qmckl_compute_een_rescaled_e &
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(context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, ee_distance, een_rescaled_e) &
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bind(C) result(info)
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integer(c_int32_t) function qmckl_compute_een_rescaled_e_doc &
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(context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, &
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ee_distance, een_rescaled_e) &
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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implicit none
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@ -3361,13 +3362,186 @@ end function qmckl_compute_een_rescaled_e_f
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real (c_double ) , intent(in) :: ee_distance(elec_num,elec_num,walk_num)
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real (c_double ) , intent(out) :: een_rescaled_e(elec_num,elec_num,0:cord_num,walk_num)
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integer(c_int32_t), external :: qmckl_compute_een_rescaled_e_f
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info = qmckl_compute_een_rescaled_e_f &
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(context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, ee_distance, een_rescaled_e)
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integer(c_int32_t), external :: qmckl_compute_een_rescaled_e_doc_f
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info = qmckl_compute_een_rescaled_e_doc_f &
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(context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, ee_distance, een_rescaled_e)
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end function qmckl_compute_een_rescaled_e
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end function qmckl_compute_een_rescaled_e_doc
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes
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qmckl_exit_code qmckl_compute_een_rescaled_e_hpc (
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const qmckl_context context,
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const int64_t walk_num,
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const int64_t elec_num,
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const int64_t cord_num,
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const double rescale_factor_kappa_ee,
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const double* ee_distance,
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double* const een_rescaled_e ) {
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double *een_rescaled_e_ij;
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double x;
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const int64_t elec_pairs = (elec_num * (elec_num - 1)) / 2;
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const int64_t len_een_ij = elec_pairs * (cord_num + 1);
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int64_t k;
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// number of element for the een_rescaled_e_ij[N_e*(N_e-1)/2][cord+1]
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// probably in C is better [cord+1, Ne*(Ne-1)/2]
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//elec_pairs = (elec_num * (elec_num - 1)) / 2;
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//len_een_ij = elec_pairs * (cord_num + 1);
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een_rescaled_e_ij = (double *) malloc (len_een_ij * sizeof(double));
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if (context == QMCKL_NULL_CONTEXT) {
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return QMCKL_INVALID_CONTEXT;
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}
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if (walk_num <= 0) {
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return QMCKL_INVALID_ARG_2;
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}
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if (elec_num <= 0) {
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return QMCKL_INVALID_ARG_3;
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}
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if (cord_num <= 0) {
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return QMCKL_INVALID_ARG_4;
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}
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// Prepare table of exponentiated distances raised to appropriate power
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// init
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for (int kk = 0; kk < walk_num*(cord_num+1)*elec_num*elec_num; ++kk) {
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een_rescaled_e[kk]= 0.0;
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}
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/*
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for (int nw = 0; nw < walk_num; ++nw) {
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for (int l = 0; l < (cord_num + 1); ++l) {
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for (int i = 0; i < elec_num; ++i) {
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for (int j = 0; j < elec_num; ++j) {
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een_rescaled_e[j + i*elec_num + l*elec_num*elec_num + nw*(cord_num+1)*elec_num*elec_num]= 0.0;
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}
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}
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}
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}
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*/
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for (int nw = 0; nw < walk_num; ++nw) {
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for (int kk = 0; kk < len_een_ij; ++kk) {
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// this array initialized at 0 except een_rescaled_e_ij(:, 1) = 1.0d0
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// and the arrangement of indices is [cord_num+1, ne*(ne-1)/2]
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een_rescaled_e_ij[kk]= ( kk < (elec_pairs) ? 1.0 : 0.0 );
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}
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k = 0;
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for (int i = 0; i < elec_num; ++i) {
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for (int j = 0; j < i; ++j) {
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// een_rescaled_e_ij(k, 2) = dexp(-rescale_factor_kappa_ee * ee_distance(i, j, nw));
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een_rescaled_e_ij[k + elec_pairs] = exp(-rescale_factor_kappa_ee * \
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ee_distance[j + i*elec_num + nw*(elec_num*elec_num)]);
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k = k + 1;
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}
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}
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for (int l = 2; l < (cord_num+1); ++l) {
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for (int k = 0; k < elec_pairs; ++k) {
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// een_rescaled_e_ij(k, l + 1) = een_rescaled_e_ij(k, l + 1 - 1) * een_rescaled_e_ij(k, 2)
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een_rescaled_e_ij[k+l*elec_pairs] = een_rescaled_e_ij[k + (l - 1)*elec_pairs] * \
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een_rescaled_e_ij[k + elec_pairs];
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}
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}
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// prepare the actual een table
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for (int i = 0; i < elec_num; ++i){
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for (int j = 0; j < elec_num; ++j) {
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een_rescaled_e[j + i*elec_num + 0 + nw*(cord_num+1)*elec_num*elec_num] = 1.0;
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}
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}
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// Up to here it should work.
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for ( int l = 1; l < (cord_num+1); ++l) {
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k = 0;
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for (int i = 0; i < elec_num; ++i) {
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for (int j = 0; j < i; ++j) {
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x = een_rescaled_e_ij[k + l*elec_pairs];
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een_rescaled_e[j + i*elec_num + l*elec_num*elec_num + nw*elec_num*elec_num*(cord_num+1)] = x;
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een_rescaled_e[i + j*elec_num + l*elec_num*elec_num + nw*elec_num*elec_num*(cord_num+1)] = x;
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k = k + 1;
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}
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}
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}
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for (int l = 0; l < (cord_num + 1); ++l) {
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for (int j = 0; j < elec_num; ++j) {
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een_rescaled_e[j + j*elec_num + l*elec_num*elec_num + nw*elec_num*elec_num*(cord_num+1)] = 0.0;
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}
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}
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}
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free(een_rescaled_e_ij);
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return QMCKL_SUCCESS;
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}
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#+end_src
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# #+CALL: generate_c_header(table=qmckl_factor_een_rescaled_e_args,rettyp=get_value("CRetType"),fname="qmckl_compute_een_rescaled_e_doc")
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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qmckl_exit_code qmckl_compute_een_rescaled_e (
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const qmckl_context context,
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const int64_t walk_num,
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const int64_t elec_num,
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const int64_t cord_num,
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const double rescale_factor_kappa_ee,
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const double* ee_distance,
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double* const een_rescaled_e );
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#+end_src
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#+begin_src c :tangle (eval h_private_func) :comments org
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qmckl_exit_code qmckl_compute_een_rescaled_e_doc (
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const qmckl_context context,
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const int64_t walk_num,
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const int64_t elec_num,
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const int64_t cord_num,
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const double rescale_factor_kappa_ee,
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const double* ee_distance,
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double* const een_rescaled_e );
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#+end_src
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#+begin_src c :tangle (eval h_private_func) :comments org
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qmckl_exit_code qmckl_compute_een_rescaled_e_hpc (
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const qmckl_context context,
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const int64_t walk_num,
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const int64_t elec_num,
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const int64_t cord_num,
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const double rescale_factor_kappa_ee,
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const double* ee_distance,
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double* const een_rescaled_e );
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes
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qmckl_exit_code qmckl_compute_een_rescaled_e (
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const qmckl_context context,
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const int64_t walk_num,
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const int64_t elec_num,
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const int64_t cord_num,
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const double rescale_factor_kappa_ee,
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const double* ee_distance,
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double* const een_rescaled_e ) {
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#ifdef HAVE_HPC
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return qmckl_compute_een_rescaled_e_hpc(context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, ee_distance, een_rescaled_e);
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#else
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return qmckl_compute_een_rescaled_e_doc(context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, ee_distance, een_rescaled_e);
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#endif
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}
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#+end_src
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*** Test
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#+begin_src python :results output :exports none :noweb yes
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@ -3442,7 +3616,6 @@ assert(fabs(een_rescaled_e[0][1][0][4]-0.01754273169464735) < 1.e-12);
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assert(fabs(een_rescaled_e[0][2][1][3]-0.02214680362033448) < 1.e-12);
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assert(fabs(een_rescaled_e[0][2][1][4]-0.0005700154999202759) < 1.e-12);
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assert(fabs(een_rescaled_e[0][2][1][5]-0.3424402276009091) < 1.e-12);
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#+end_src
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** Electron-electron rescaled distances for each order and derivatives
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@ -5118,7 +5291,7 @@ qmckl_exit_code qmckl_compute_dim_cord_vect (
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| ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | out | Full list of coefficients |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_cord_vect_full_f( &
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integer function qmckl_compute_cord_vect_full_doc_f( &
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context, nucl_num, dim_cord_vect, type_nucl_num, &
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type_nucl_vector, cord_vector, cord_vect_full) &
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result(info)
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@ -5161,30 +5334,16 @@ integer function qmckl_compute_cord_vect_full_f( &
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cord_vect_full(a,1:dim_cord_vect) = cord_vector(type_nucl_vector(a),1:dim_cord_vect)
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end do
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end function qmckl_compute_cord_vect_full_f
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end function qmckl_compute_cord_vect_full_doc_f
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#+end_src
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# #+CALL: generate_c_header(table=qmckl_factor_cord_vect_full_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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qmckl_exit_code qmckl_compute_cord_vect_full (
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const qmckl_context context,
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const int64_t nucl_num,
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const int64_t dim_cord_vect,
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const int64_t type_nucl_num,
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const int64_t* type_nucl_vector,
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const double* cord_vector,
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double* const cord_vect_full );
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_factor_cord_vect_full_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+CALL: generate_c_interface(table=qmckl_factor_cord_vect_full_args,rettyp=get_value("CRetType"),fname="qmckl_compute_cord_vect_full_doc")
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#+RESULTS:
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#+begin_src f90 :tangle (eval f) :comments org :exports none
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integer(c_int32_t) function qmckl_compute_cord_vect_full &
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(context, nucl_num, dim_cord_vect, type_nucl_num, type_nucl_vector, cord_vector, cord_vect_full) &
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bind(C) result(info)
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integer(c_int32_t) function qmckl_compute_cord_vect_full_doc &
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(context, nucl_num, dim_cord_vect, type_nucl_num, type_nucl_vector, cord_vector, cord_vect_full) &
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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implicit none
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@ -5197,13 +5356,105 @@ end function qmckl_compute_cord_vect_full_f
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real (c_double ) , intent(in) :: cord_vector(type_nucl_num,dim_cord_vect)
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real (c_double ) , intent(out) :: cord_vect_full(nucl_num,dim_cord_vect)
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integer(c_int32_t), external :: qmckl_compute_cord_vect_full_f
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info = qmckl_compute_cord_vect_full_f &
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(context, nucl_num, dim_cord_vect, type_nucl_num, type_nucl_vector, cord_vector, cord_vect_full)
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integer(c_int32_t), external :: qmckl_compute_cord_vect_full_doc_f
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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")
|
||||
|
||||
#+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 );
|
||||
#+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
|
||||
@ -6470,6 +6721,7 @@ assert(fabs(tmp_c[0][0][1][0][0] - 2.7083473948352403) < 1e-12);
|
||||
|
||||
printf("%e\n%e\n", tmp_c[0][1][0][0][0],0.237440520852232);
|
||||
assert(fabs(dtmp_c[0][1][0][0][0][0] - 0.237440520852232) < 1e-12);
|
||||
return QMCKL_SUCCESS;
|
||||
#+end_src
|
||||
|
||||
** Electron-electron-nucleus Jastrow \(f_{een}\)
|
||||
@ -6968,6 +7220,7 @@ 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
|
||||
|
||||
Loading…
Reference in New Issue
Block a user