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https://github.com/TREX-CoE/qmckl.git
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Added eN cusp fitting in MOs
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e10c7584ff
commit
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360
org/qmckl_mo.org
360
org/qmckl_mo.org
@ -71,6 +71,8 @@ cusp is exact.
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#+begin_src c :tangle (eval h_private_func)
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#ifndef QMCKL_MO_HPF
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#define QMCKL_MO_HPF
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#include "qmckl_blas_private_type.h"
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#+end_src
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#+begin_src c :tangle (eval h_private_type)
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@ -78,6 +80,7 @@ cusp is exact.
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#define QMCKL_MO_HPT
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#include <stdbool.h>
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#include "qmckl_blas_private_type.h"
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#+end_src
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#+begin_src c :tangle (eval c_test) :noweb yes
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@ -140,11 +143,11 @@ int main() {
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Computed data:
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|-----------------+--------------------------+----------------------------------------------------------------------------------|
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| ~r_cusp_param~ | ~[nucl_num][mo_num][4]~ | Parameters of the functions for Cusp adjustments |
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| ~mo_value~ | ~[point_num][mo_num]~ | Value of the MOs at point positions |
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| ~mo_vgl~ | ~[point_num][5][mo_num]~ | Value, gradients, Laplacian of the MOs at point positions |
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|-----------------+--------------------------+----------------------------------------------------------------------------------|
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|--------------+--------------------------+-----------------------------------------------------------|
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| ~cusp_param~ | ~[nucl_num][4][mo_num]~ | Parameters of the functions for Cusp adjustments |
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| ~mo_value~ | ~[point_num][mo_num]~ | Value of the MOs at point positions |
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| ~mo_vgl~ | ~[point_num][5][mo_num]~ | Value, gradients, Laplacian of the MOs at point positions |
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|--------------+--------------------------+-----------------------------------------------------------|
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** Data structure
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@ -157,7 +160,7 @@ typedef struct qmckl_mo_basis_struct {
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double * restrict mo_vgl;
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double * restrict mo_value;
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qmckl_tensor r_cusp_param;
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qmckl_tensor cusp_param;
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uint64_t mo_vgl_date;
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uint64_t mo_value_date;
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@ -431,36 +434,6 @@ qmckl_set_mo_basis_r_cusp(qmckl_context context,
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double* coord = (double*) malloc(ctx->nucleus.num * 3 * sizeof(double));
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// Evaluate MO vgl at r_cusp
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qmckl_tensor mo_vgl_at_r_cusp;
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{
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int64_t sze[3] = { ctx->mo_basis.mo_num, 5, ctx->nucleus.num };
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mo_vgl_at_r_cusp = qmckl_tensor_alloc(context, 3, &(sze[0]));
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rc = qmckl_double_of_matrix(context, ctx->nucleus.coord, coord, ctx->nucleus.num * 3);
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if (rc != QMCKL_SUCCESS) return rc;
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int64_t i=0;
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for (int64_t inucl=0 ; inucl<ctx->nucleus.num ; ++inucl) {
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coord[i] += r_cusp[inucl];
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i+=3;
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}
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rc = qmckl_set_point(context, 'T', ctx->nucleus.num, coord, (ctx->nucleus.num * 3));
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if (rc != QMCKL_SUCCESS) {
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return qmckl_failwith( context,
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QMCKL_FAILURE,
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"qmckl_set_mo_basis_r_cusp",
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"Unable to set coordinates at r_cusp");
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}
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rc = qmckl_get_mo_basis_mo_vgl(context,
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&(qmckl_ten3(mo_vgl_at_r_cusp,0,0,0)),
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ctx->mo_basis.mo_num * 5 * ctx->nucleus.num);
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if (rc != QMCKL_SUCCESS) return rc;
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}
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// Set r_cusp
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{
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assert (ctx->mo_basis.r_cusp == NULL);
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@ -480,14 +453,14 @@ qmckl_set_mo_basis_r_cusp(qmckl_context context,
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// Allocate cusp parameters and set them to zero
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{
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if (ctx->mo_basis.r_cusp_param.size[0] != 0) {
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rc = qmckl_tensor_free(context, &(ctx->mo_basis.r_cusp_param));
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if (ctx->mo_basis.cusp_param.size[0] != 0) {
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rc = qmckl_tensor_free(context, &(ctx->mo_basis.cusp_param));
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if (rc != QMCKL_SUCCESS) return rc;
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}
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int64_t sze[3] = { 4, ctx->mo_basis.mo_num, ctx->nucleus.num };
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ctx->mo_basis.r_cusp_param = qmckl_tensor_alloc(context, 3, &(sze[0]));
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ctx->mo_basis.r_cusp_param = qmckl_tensor_set(ctx->mo_basis.r_cusp_param, 0.);
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int64_t sze[3] = { ctx->mo_basis.mo_num, 4, ctx->nucleus.num };
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ctx->mo_basis.cusp_param = qmckl_tensor_alloc(context, 3, &(sze[0]));
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ctx->mo_basis.cusp_param = qmckl_tensor_set(ctx->mo_basis.cusp_param, 0.);
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}
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@ -515,20 +488,24 @@ qmckl_set_mo_basis_r_cusp(qmckl_context context,
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// Evaluate MO vgl at r_cusp without s components
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qmckl_tensor mo_vgl_at_r_cusp_no_s;
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qmckl_tensor mo_vgl_at_r_cusp_s;
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{
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int64_t sze[3] = { ctx->mo_basis.mo_num, 5, ctx->nucleus.num };
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mo_vgl_at_r_cusp_no_s = qmckl_tensor_alloc(context, 3, &(sze[0]));
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int64_t sze[3] = { ctx->mo_basis.mo_num, 3, ctx->nucleus.num };
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mo_vgl_at_r_cusp_s = qmckl_tensor_alloc(context, 3, &(sze[0]));
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}
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{
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qmckl_tensor ao_vgl_at_r_cusp_s;
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int64_t sze[3] = { ctx->ao_basis.ao_num, 5, ctx->nucleus.num };
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ao_vgl_at_r_cusp_s = qmckl_tensor_alloc(context, 3, &(sze[0]));
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rc = qmckl_double_of_matrix(context, ctx->nucleus.coord, coord, ctx->nucleus.num * 3);
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if (rc != QMCKL_SUCCESS) return rc;
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int64_t i=0;
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for (int64_t inucl=0 ; inucl<ctx->nucleus.num ; ++inucl) {
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coord[i] += r_cusp[inucl];
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i+=3;
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for (int64_t i=0 ; i<ctx->nucleus.num ; ++i) {
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coord[2*ctx->nucleus.num + i] += r_cusp[i];
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}
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rc = qmckl_set_point(context, 'T', ctx->nucleus.num, coord, (ctx->nucleus.num * 3));
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if (rc != QMCKL_SUCCESS) {
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return qmckl_failwith( context,
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@ -537,11 +514,28 @@ qmckl_set_mo_basis_r_cusp(qmckl_context context,
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"Unable to set coordinates at r_cusp");
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}
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rc = qmckl_get_mo_basis_mo_vgl(context,
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&(qmckl_ten3(mo_vgl_at_r_cusp_no_s,0,0,0)),
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ctx->mo_basis.mo_num * 5 * ctx->nucleus.num);
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if (rc != QMCKL_SUCCESS) return rc;
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rc = qmckl_get_ao_basis_ao_vgl(context,
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&(qmckl_ten3(ao_vgl_at_r_cusp_s,0,0,0)),
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ctx->ao_basis.ao_num * 5 * ctx->point.num);
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for (int64_t inucl=0 ; inucl<ctx->nucleus.num ; ++inucl) {
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for (int64_t i=0 ; i<ctx->mo_basis.mo_num ; ++i) {
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qmckl_ten3(mo_vgl_at_r_cusp_s,i,0,inucl) = 0.;
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qmckl_ten3(mo_vgl_at_r_cusp_s,i,1,inucl) = 0.;
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qmckl_ten3(mo_vgl_at_r_cusp_s,i,2,inucl) = 0.;
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for (int64_t k=0 ; k<ctx->ao_basis.ao_num ; ++k) {
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if ( ctx->ao_basis.ao_nucl[k] == inucl && ctx->ao_basis.ao_ang_mom[k] == 0) {
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const double ck = ctx->mo_basis.coefficient[k + i*ctx->ao_basis.ao_num];
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qmckl_ten3(mo_vgl_at_r_cusp_s,i,0,inucl) += ck * qmckl_ten3(ao_vgl_at_r_cusp_s,k,0,inucl);
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qmckl_ten3(mo_vgl_at_r_cusp_s,i,1,inucl) += ck * qmckl_ten3(ao_vgl_at_r_cusp_s,k,3,inucl);
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qmckl_ten3(mo_vgl_at_r_cusp_s,i,2,inucl) += ck * qmckl_ten3(ao_vgl_at_r_cusp_s,k,4,inucl);
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}
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}
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}
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}
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rc = qmckl_tensor_free(context,&ao_vgl_at_r_cusp_s);
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if (rc != QMCKL_SUCCESS) return rc;
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}
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// Compute parameters
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@ -551,36 +545,30 @@ qmckl_set_mo_basis_r_cusp(qmckl_context context,
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if (Z < 0.1) continue; // Avoid dummy atoms
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const double R = r_cusp[inucl];
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for (int64_t i=0 ; i<ctx->mo_basis.mo_num ; ++i) {
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const double phi = qmckl_ten3(mo_vgl_at_r_cusp,i,0,inucl) - qmckl_ten3(mo_vgl_at_r_cusp_no_s,i,0,inucl);
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const double grad_phi = qmckl_ten3(mo_vgl_at_r_cusp,i,1,inucl) - qmckl_ten3(mo_vgl_at_r_cusp_no_s,i,1,inucl);
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const double lap_phi = qmckl_ten3(mo_vgl_at_r_cusp,i,4,inucl) - qmckl_ten3(mo_vgl_at_r_cusp_no_s,i,4,inucl);
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const double phi = qmckl_ten3(mo_vgl_at_r_cusp_s,i,0,inucl);
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const double grad_phi = qmckl_ten3(mo_vgl_at_r_cusp_s,i,1,inucl);
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const double lap_phi = qmckl_ten3(mo_vgl_at_r_cusp_s,i,2,inucl);
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const double eta = qmckl_mat(mo_value_at_nucl_no_s,i,inucl);
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qmckl_ten3(ctx->mo_basis.r_cusp_param,0,i,inucl) =
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qmckl_ten3(ctx->mo_basis.cusp_param,i,0,inucl) =
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-(R*(2.*eta*Z-6.*grad_phi)+lap_phi*R*R+6.*phi)/(2.*R*Z-6.);
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qmckl_ten3(ctx->mo_basis.r_cusp_param,1,i,inucl) =
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qmckl_ten3(ctx->mo_basis.cusp_param,i,1,inucl) =
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(lap_phi*R*R*Z-6.*grad_phi*R*Z+6.*phi*Z+6.*eta*Z)/(2.*R*Z-6.);
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qmckl_ten3(ctx->mo_basis.r_cusp_param,2,i,inucl) =
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qmckl_ten3(ctx->mo_basis.cusp_param,i,2,inucl) =
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-(R*(-5.*grad_phi*Z-1.5*lap_phi)+lap_phi*R*R*Z+3.*phi*Z+3.*eta*Z+6.*grad_phi)/(R*R*Z-3.*R);
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qmckl_ten3(ctx->mo_basis.r_cusp_param,3,i,inucl) =
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qmckl_ten3(ctx->mo_basis.cusp_param,i,3,inucl) =
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(R*(-2.*grad_phi*Z-lap_phi)+0.5*lap_phi*R*R*Z+phi*Z+eta*Z+3.*grad_phi)/(R*R*R*Z-3.*R*R);
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printf("%ld %ld %f %f %f %f\n",i, inucl,
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qmckl_ten3(ctx->mo_basis.r_cusp_param,0,i,inucl),
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qmckl_ten3(ctx->mo_basis.r_cusp_param,1,i,inucl),
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qmckl_ten3(ctx->mo_basis.r_cusp_param,2,i,inucl),
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qmckl_ten3(ctx->mo_basis.r_cusp_param,3,i,inucl));
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}
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}
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}
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free(coord);
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qmckl_matrix_free(context, &mo_value_at_nucl_no_s);
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qmckl_tensor_free(context, &mo_vgl_at_r_cusp_no_s);
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qmckl_tensor_free(context, &mo_vgl_at_r_cusp);
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qmckl_tensor_free(context, &mo_vgl_at_r_cusp_s);
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// Restore old points
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if (old_point_num > 0) {
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@ -1115,6 +1103,7 @@ qmckl_exit_code qmckl_provide_mo_basis_mo_value(qmckl_context context)
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ctx->ao_basis.ao_ang_mom,
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ctx->electron.en_distance,
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ctx->mo_basis.r_cusp,
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ctx->mo_basis.cusp_param,
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ctx->mo_basis.coefficient_t,
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ctx->ao_basis.ao_value,
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ctx->mo_basis.mo_value);
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@ -1195,7 +1184,7 @@ end function qmckl_compute_mo_basis_mo_value_doc_f
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#+CALL: generate_c_header(table=qmckl_mo_basis_mo_value_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_mo_value"))
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#+RESULTS:
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#+begin_src c :tangle (eval h_func) :comments org
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#+begin_src c :tangle (eval h_private_func) :comments org
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qmckl_exit_code qmckl_compute_mo_basis_mo_value (
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const qmckl_context context,
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const int64_t ao_num,
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@ -1209,7 +1198,7 @@ end function qmckl_compute_mo_basis_mo_value_doc_f
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#+CALL: generate_c_header(table=qmckl_mo_basis_mo_value_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_mo_value_doc"))
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#+RESULTS:
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#+begin_src c :tangle (eval h_func) :comments org
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#+begin_src c :tangle (eval h_private_func) :comments org
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qmckl_exit_code qmckl_compute_mo_basis_mo_value_doc (
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const qmckl_context context,
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const int64_t ao_num,
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@ -1267,7 +1256,7 @@ qmckl_compute_mo_basis_mo_value (const qmckl_context context,
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*** HPC version
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#+begin_src c :tangle (eval h_func) :comments org
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#+begin_src c :tangle (eval h_private_func) :comments org
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#ifdef HAVE_HPC
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qmckl_exit_code
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qmckl_compute_mo_basis_mo_value_hpc (const qmckl_context context,
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@ -1582,7 +1571,10 @@ qmckl_exit_code qmckl_provide_mo_basis_mo_vgl(qmckl_context context)
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ctx->ao_basis.ao_nucl,
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ctx->ao_basis.ao_ang_mom,
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ctx->electron.en_distance,
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ctx->nucleus.coord,
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ctx->point.coord,
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ctx->mo_basis.r_cusp,
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ctx->mo_basis.cusp_param,
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ctx->mo_basis.coefficient_t,
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ctx->ao_basis.ao_vgl,
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ctx->mo_basis.mo_vgl);
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@ -1678,7 +1670,7 @@ end function qmckl_compute_mo_basis_mo_vgl_doc_f
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#+CALL: generate_c_header(table=qmckl_mo_basis_mo_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_mo_vgl"))
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#+RESULTS:
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#+begin_src c :tangle (eval h_func) :comments org
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#+begin_src c :tangle (eval h_private_func) :comments org
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qmckl_exit_code qmckl_compute_mo_basis_mo_vgl (
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const qmckl_context context,
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const int64_t ao_num,
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@ -1692,7 +1684,7 @@ end function qmckl_compute_mo_basis_mo_vgl_doc_f
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#+CALL: generate_c_header(table=qmckl_mo_basis_mo_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_mo_vgl_doc"))
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#+RESULTS:
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#+begin_src c :tangle (eval h_func) :comments org
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#+begin_src c :tangle (eval h_private_func) :comments org
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qmckl_exit_code qmckl_compute_mo_basis_mo_vgl_doc (
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const qmckl_context context,
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const int64_t ao_num,
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@ -1750,7 +1742,7 @@ qmckl_compute_mo_basis_mo_vgl (const qmckl_context context,
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*** HPC version
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#+begin_src c :tangle (eval h_func) :comments org
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#+begin_src c :tangle (eval h_private_func) :comments org
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#ifdef HAVE_HPC
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qmckl_exit_code
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qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
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@ -1910,6 +1902,7 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
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| ~ao_ang_mom~ | ~int32_t[ao_num]~ | in | Angular momentum of the shell |
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| ~en_distance~ | ~double[point_num][nucl_num]~ | in | Electron-nucleus distances |
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| ~r_cusp~ | ~double[nucl_num]~ | in | Cusp-adjustment radius |
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| ~cusp_param~ | ~double[nucl_num][4][mo_num]~ | in | Cusp-adjustment parameters |
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| ~coefficient_t~ | ~double[mo_num][ao_num]~ | in | Transpose of the AO to MO transformation matrix |
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| ~ao_value~ | ~double[point_num][ao_num]~ | in | Value of the AOs |
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| ~mo_value~ | ~double[point_num][mo_num]~ | out | Cusp correction for the values of the MOs |
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@ -1920,7 +1913,7 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_mo_basis_mo_value_cusp_doc_f(context, &
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nucl_num, ao_num, mo_num, point_num, ao_nucl, ao_ang_mom, en_distance, &
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r_cusp, coefficient_t, ao_value, mo_value) &
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r_cusp, cusp_param, coefficient_t, ao_value, mo_value) &
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result(info)
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use qmckl
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implicit none
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@ -1930,31 +1923,44 @@ integer function qmckl_compute_mo_basis_mo_value_cusp_doc_f(context, &
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integer*4 , intent(in) :: ao_ang_mom(ao_num)
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double precision , intent(in) :: en_distance(nucl_num, point_num)
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double precision , intent(in) :: r_cusp(nucl_num)
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double precision , intent(in) :: coefficient_t(mo_num,ao_num)
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double precision , intent(in) :: ao_value(ao_num,point_num)
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double precision , intent(out) :: mo_value(mo_num,point_num)
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double precision , intent(in) :: cusp_param(mo_num, 4, nucl_num)
|
||||
double precision , intent(in) :: coefficient_t(mo_num, ao_num)
|
||||
double precision , intent(in) :: ao_value(ao_num, point_num)
|
||||
double precision , intent(out) :: mo_value(mo_num, point_num)
|
||||
|
||||
integer*8 :: i,j,k, inucl
|
||||
integer*8 :: i, j, k, inucl
|
||||
double precision :: r
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
do j=1,point_num
|
||||
mo_value(:,j) = 0.d0
|
||||
do i=1,point_num
|
||||
mo_value(:,i) = 0.d0
|
||||
do k=1,ao_num
|
||||
if (ao_value(k,j) == 0.d0) cycle
|
||||
if (ao_value(k,i) == 0.d0) cycle
|
||||
inucl = ao_nucl(k)+1
|
||||
if ( (en_distance(inucl,j) < r_cusp(inucl)) .and. (ao_ang_mom(k) == 0) ) cycle
|
||||
mo_value(:,j) = mo_value(:,j) + coefficient_t(:,k) * ao_value(k,j)
|
||||
end do
|
||||
end do
|
||||
if ( (en_distance(inucl,i) < r_cusp(inucl)) .and. (ao_ang_mom(k) == 0) ) cycle
|
||||
mo_value(:,i) = mo_value(:,i) + coefficient_t(:,k) * ao_value(k,i)
|
||||
end do ! k
|
||||
|
||||
do inucl=1,nucl_num
|
||||
r = en_distance(inucl,i)
|
||||
if (r > r_cusp(inucl)) cycle
|
||||
|
||||
do j=1,mo_num
|
||||
mo_value(j,i) = mo_value(j,i) + &
|
||||
cusp_param(j,1,inucl) + r*(cusp_param(j,2,inucl) + r*( &
|
||||
cusp_param(j,3,inucl) + r* cusp_param(j,4,inucl) ))
|
||||
enddo
|
||||
enddo ! inucl
|
||||
enddo ! i
|
||||
|
||||
end function qmckl_compute_mo_basis_mo_value_cusp_doc_f
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_header(table=qmckl_mo_basis_mo_value_cusp_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_mo_value_cusp"))
|
||||
#+CALL: generate_c_header(table=qmckl_mo_basis_mo_value_cusp_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_mo_value_cusp"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src c :tangle (eval h_func) :comments org
|
||||
#+begin_src c :tangle (eval h_private_func) :comments org
|
||||
qmckl_exit_code qmckl_compute_mo_basis_mo_value_cusp (
|
||||
const qmckl_context context,
|
||||
const int64_t nucl_num,
|
||||
@ -1965,6 +1971,7 @@ end function qmckl_compute_mo_basis_mo_value_cusp_doc_f
|
||||
const int32_t* ao_ang_mom,
|
||||
const double* en_distance,
|
||||
const double* r_cusp,
|
||||
const qmckl_tensor cusp_param,
|
||||
const double* coefficient_t,
|
||||
const double* ao_value,
|
||||
double* const mo_value );
|
||||
@ -1984,6 +1991,7 @@ end function qmckl_compute_mo_basis_mo_value_cusp_doc_f
|
||||
const int32_t* ao_ang_mom,
|
||||
const double* en_distance,
|
||||
const double* r_cusp,
|
||||
const double* cusp_param,
|
||||
const double* coefficient_t,
|
||||
const double* ao_value,
|
||||
double* const mo_value );
|
||||
@ -2003,6 +2011,7 @@ end function qmckl_compute_mo_basis_mo_value_cusp_doc_f
|
||||
ao_ang_mom, &
|
||||
en_distance, &
|
||||
r_cusp, &
|
||||
cusp_param, &
|
||||
coefficient_t, &
|
||||
ao_value, &
|
||||
mo_value) &
|
||||
@ -2020,6 +2029,7 @@ end function qmckl_compute_mo_basis_mo_value_cusp_doc_f
|
||||
integer (c_int32_t) , intent(in) :: ao_ang_mom(ao_num)
|
||||
real (c_double ) , intent(in) :: en_distance(nucl_num,point_num)
|
||||
real (c_double ) , intent(in) :: r_cusp(nucl_num)
|
||||
real (c_double ) , intent(in) :: cusp_param(mo_num,4,nucl_num)
|
||||
real (c_double ) , intent(in) :: coefficient_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)
|
||||
@ -2035,6 +2045,7 @@ end function qmckl_compute_mo_basis_mo_value_cusp_doc_f
|
||||
ao_ang_mom, &
|
||||
en_distance, &
|
||||
r_cusp, &
|
||||
cusp_param, &
|
||||
coefficient_t, &
|
||||
ao_value, &
|
||||
mo_value)
|
||||
@ -2053,26 +2064,34 @@ qmckl_compute_mo_basis_mo_value_cusp (const qmckl_context context,
|
||||
const int32_t* ao_ang_mom,
|
||||
const double* en_distance,
|
||||
const double* r_cusp,
|
||||
const qmckl_tensor cusp_param_tensor,
|
||||
const double* coefficient_t,
|
||||
const double* ao_value,
|
||||
double* const mo_value )
|
||||
{
|
||||
qmckl_exit_code rc;
|
||||
|
||||
#ifdef HAVE_HPC
|
||||
return qmckl_compute_mo_basis_mo_value_cusp_hpc (context, nucl_num, ao_num, mo_num, point_num,
|
||||
ao_nucl, ao_ang_mom, en_distance, r_cusp,
|
||||
coefficient_t, ao_value, mo_value );
|
||||
rc = qmckl_compute_mo_basis_mo_value_cusp_hpc (context, nucl_num, ao_num, mo_num, point_num,
|
||||
ao_nucl, ao_ang_mom, en_distance, r_cusp,
|
||||
cusp_param_tensor, coefficient_t, ao_value, mo_value );
|
||||
#else
|
||||
return qmckl_compute_mo_basis_mo_value_cusp_doc (context, nucl_num, ao_num, mo_num, point_num,
|
||||
ao_nucl, ao_ang_mom, en_distance, r_cusp,
|
||||
coefficient_t, ao_value, mo_value );
|
||||
double * cusp_param = qmckl_alloc_double_of_tensor(context, cusp_param_tensor);
|
||||
|
||||
rc = qmckl_compute_mo_basis_mo_value_cusp_doc (context, nucl_num, ao_num, mo_num, point_num,
|
||||
ao_nucl, ao_ang_mom, en_distance, r_cusp,
|
||||
cusp_param, coefficient_t, ao_value, mo_value );
|
||||
|
||||
qmckl_free(context, cusp_param);
|
||||
#endif
|
||||
return rc;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
*** HPC version
|
||||
|
||||
|
||||
#+begin_src c :tangle (eval h_func) :comments org
|
||||
#+begin_src c :tangle (eval h_private_func) :comments org
|
||||
#ifdef HAVE_HPC
|
||||
qmckl_exit_code
|
||||
qmckl_compute_mo_basis_mo_value_cusp_hpc (const qmckl_context context,
|
||||
@ -2084,6 +2103,7 @@ qmckl_compute_mo_basis_mo_value_cusp_hpc (const qmckl_context context,
|
||||
const int32_t* ao_ang_mom,
|
||||
const double* en_distance,
|
||||
const double* r_cusp,
|
||||
const qmckl_tensor cusp_param,
|
||||
const double* coefficient_t,
|
||||
const double* ao_value,
|
||||
double* const mo_value );
|
||||
@ -2102,6 +2122,7 @@ qmckl_compute_mo_basis_mo_value_cusp_hpc (const qmckl_context context,
|
||||
const int32_t* ao_ang_mom,
|
||||
const double* en_distance,
|
||||
const double* r_cusp,
|
||||
const qmckl_tensor cusp_param,
|
||||
const double* coefficient_t,
|
||||
const double* ao_value,
|
||||
double* const mo_value)
|
||||
@ -2158,14 +2179,30 @@ qmckl_compute_mo_basis_mo_value_cusp_hpc (const qmckl_context context,
|
||||
for (int64_t m=n ; m < nidx ; m+=1) {
|
||||
const double* restrict ck = coefficient_t + idx[m]*mo_num;
|
||||
const double a1 = av1[m];
|
||||
|
||||
|
||||
#ifdef HAVE_OPENMP
|
||||
#pragma omp simd
|
||||
#pragma omp simd
|
||||
#endif
|
||||
for (int64_t i=0 ; i<mo_num ; ++i) {
|
||||
vgl1[i] += ck[i] * a1;
|
||||
}
|
||||
}
|
||||
|
||||
for (int64_t inucl=0 ; inucl<nucl_num ; ++inucl) {
|
||||
if (ria[inucl] < r_cusp[inucl]) {
|
||||
const double r = ria[inucl];
|
||||
#ifdef HAVE_OPENMP
|
||||
#pragma omp simd
|
||||
#endif
|
||||
for (int64_t i=0 ; i<mo_num ; ++i) {
|
||||
vgl1[i] += qmckl_ten3(cusp_param,i,0,inucl) + r*(
|
||||
qmckl_ten3(cusp_param,i,1,inucl) + r*(
|
||||
qmckl_ten3(cusp_param,i,2,inucl) + r*(
|
||||
qmckl_ten3(cusp_param,i,3,inucl) )));
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
}
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
@ -2192,7 +2229,10 @@ qmckl_compute_mo_basis_mo_value_cusp_hpc (const qmckl_context context,
|
||||
| ~ao_nucl~ | ~int64_t[ao_num]~ | in | Nucleus on which the AO is centered |
|
||||
| ~ao_ang_mom~ | ~int32_t[ao_num]~ | in | Angular momentum of the shell |
|
||||
| ~en_distance~ | ~double[point_num][nucl_num]~ | in | Electron-nucleus distances |
|
||||
| ~nucl_coord~ | ~double[3][nucl_num]~ | in | Nuclear coordinates |
|
||||
| ~point_coord~ | ~double[3][point_num]~ | in | Electron coordinates |
|
||||
| ~r_cusp~ | ~double[nucl_num]~ | in | Cusp-adjustment radius |
|
||||
| ~cusp_param~ | ~double[nucl_num][4][mo_num]~ | in | Cusp-adjustment parameters |
|
||||
| ~coefficient_t~ | ~double[mo_num][ao_num]~ | in | Transpose of the AO to MO transformation matrix |
|
||||
| ~ao_vgl~ | ~double[point_num][5][ao_num]~ | in | Value, gradients and Laplacian of the AOs |
|
||||
| ~mo_vgl~ | ~double[point_num][5][mo_num]~ | out | Value, gradients and Laplacian of the MOs |
|
||||
@ -2202,7 +2242,7 @@ qmckl_compute_mo_basis_mo_value_cusp_hpc (const qmckl_context context,
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
integer function qmckl_compute_mo_basis_mo_vgl_cusp_doc_f(context, &
|
||||
nucl_num, ao_num, mo_num, point_num, ao_nucl, ao_ang_mom, en_distance, &
|
||||
r_cusp, coefficient_t, ao_vgl, mo_vgl) &
|
||||
nucl_coord, point_coord, r_cusp, cusp_param, coefficient_t, ao_vgl, mo_vgl) &
|
||||
result(info)
|
||||
use qmckl
|
||||
implicit none
|
||||
@ -2211,14 +2251,20 @@ integer function qmckl_compute_mo_basis_mo_vgl_cusp_doc_f(context, &
|
||||
integer*8 , intent(in) :: ao_nucl(ao_num)
|
||||
integer*4 , intent(in) :: ao_ang_mom(ao_num)
|
||||
double precision , intent(in) :: en_distance(nucl_num, point_num)
|
||||
double precision , intent(in) :: nucl_coord(nucl_num,3)
|
||||
double precision , intent(in) :: point_coord(point_num,3)
|
||||
double precision , intent(in) :: r_cusp(nucl_num)
|
||||
double precision , intent(in) :: cusp_param(mo_num,4,nucl_num)
|
||||
double precision , intent(in) :: coefficient_t(mo_num,ao_num)
|
||||
double precision , intent(in) :: ao_vgl(ao_num,5,point_num)
|
||||
double precision , intent(out) :: mo_vgl(mo_num,5,point_num)
|
||||
integer*8 :: i,j,k, inucl
|
||||
double precision :: c1, c2, c3, c4, c5
|
||||
double precision :: r, r_inv, r_vec(3)
|
||||
|
||||
do j=1,point_num
|
||||
|
||||
! Initial contribution of the MO
|
||||
mo_vgl(:,:,j) = 0.d0
|
||||
do k=1,ao_num
|
||||
if (ao_vgl(k,1,j) == 0.d0) cycle
|
||||
@ -2237,16 +2283,45 @@ integer function qmckl_compute_mo_basis_mo_vgl_cusp_doc_f(context, &
|
||||
mo_vgl(i,5,j) = mo_vgl(i,5,j) + coefficient_t(i,k) * c5
|
||||
end do
|
||||
end do
|
||||
|
||||
! Cusp adjustment
|
||||
do inucl=1,nucl_num
|
||||
r = en_distance(inucl,j)
|
||||
if (r > r_cusp(inucl)) cycle
|
||||
|
||||
r_vec(1:3) = point_coord(j,1:3) - nucl_coord(inucl,1:3)
|
||||
r_inv = 1.d0/r
|
||||
|
||||
|
||||
do i=1,mo_num
|
||||
mo_vgl(i,1,j) = mo_vgl(i,1,j) + &
|
||||
cusp_param(i,1,inucl) + r*(cusp_param(i,2,inucl) + r*( &
|
||||
cusp_param(i,3,inucl) + r* cusp_param(i,4,inucl) ))
|
||||
|
||||
c1 = r_inv * cusp_param(i,2,inucl) + 2.d0*cusp_param(i,3,inucl) + &
|
||||
r * 3.d0 * cusp_param(i,4,inucl)
|
||||
|
||||
mo_vgl(i,2,j) = mo_vgl(i,2,j) + r_vec(1) * c1
|
||||
mo_vgl(i,3,j) = mo_vgl(i,3,j) + r_vec(2) * c1
|
||||
mo_vgl(i,4,j) = mo_vgl(i,4,j) + r_vec(3) * c1
|
||||
|
||||
mo_vgl(i,5,j) = mo_vgl(i,5,j) + &
|
||||
2.d0*cusp_param(i,2,inucl)*r_inv + &
|
||||
6.d0*cusp_param(i,3,inucl) + &
|
||||
12.d0*cusp_param(i,4,inucl)*r
|
||||
|
||||
enddo
|
||||
enddo ! inucl
|
||||
end do
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
end function qmckl_compute_mo_basis_mo_vgl_cusp_doc_f
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_header(table=qmckl_mo_basis_mo_vgl_cusp_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_mo_vgl_cusp"))
|
||||
|
||||
# #+CALL: generate_c_header(table=qmckl_mo_basis_mo_vgl_cusp_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_mo_vgl_cusp"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src c :tangle (eval h_func) :comments org
|
||||
#+begin_src c :tangle (eval h_private_func) :comments org
|
||||
qmckl_exit_code qmckl_compute_mo_basis_mo_vgl_cusp (
|
||||
const qmckl_context context,
|
||||
const int64_t nucl_num,
|
||||
@ -2256,7 +2331,10 @@ end function qmckl_compute_mo_basis_mo_vgl_cusp_doc_f
|
||||
const int64_t* ao_nucl,
|
||||
const int32_t* ao_ang_mom,
|
||||
const double* en_distance,
|
||||
const qmckl_matrix nucl_coord,
|
||||
const qmckl_matrix point_coord,
|
||||
const double* r_cusp,
|
||||
const qmckl_tensor cusp_param,
|
||||
const double* coefficient_t,
|
||||
const double* ao_vgl,
|
||||
double* const mo_vgl );
|
||||
@ -2275,7 +2353,10 @@ end function qmckl_compute_mo_basis_mo_vgl_cusp_doc_f
|
||||
const int64_t* ao_nucl,
|
||||
const int32_t* ao_ang_mom,
|
||||
const double* en_distance,
|
||||
const double* nucl_coord,
|
||||
const double* point_coord,
|
||||
const double* r_cusp,
|
||||
const double* cusp_param,
|
||||
const double* coefficient_t,
|
||||
const double* ao_vgl,
|
||||
double* const mo_vgl );
|
||||
@ -2294,7 +2375,10 @@ end function qmckl_compute_mo_basis_mo_vgl_cusp_doc_f
|
||||
ao_nucl, &
|
||||
ao_ang_mom, &
|
||||
en_distance, &
|
||||
nucl_coord, &
|
||||
point_coord, &
|
||||
r_cusp, &
|
||||
cusp_param, &
|
||||
coefficient_t, &
|
||||
ao_vgl, &
|
||||
mo_vgl) &
|
||||
@ -2311,7 +2395,10 @@ end function qmckl_compute_mo_basis_mo_vgl_cusp_doc_f
|
||||
integer (c_int64_t) , intent(in) :: ao_nucl(ao_num)
|
||||
integer (c_int32_t) , intent(in) :: ao_ang_mom(ao_num)
|
||||
real (c_double ) , intent(in) :: en_distance(nucl_num,point_num)
|
||||
real (c_double ) , intent(in) :: nucl_coord(nucl_num,3)
|
||||
real (c_double ) , intent(in) :: point_coord(point_num,3)
|
||||
real (c_double ) , intent(in) :: r_cusp(nucl_num)
|
||||
real (c_double ) , intent(in) :: cusp_param(mo_num,4,nucl_num)
|
||||
real (c_double ) , intent(in) :: coefficient_t(ao_num,mo_num)
|
||||
real (c_double ) , intent(in) :: ao_vgl(ao_num,5,point_num)
|
||||
real (c_double ) , intent(out) :: mo_vgl(mo_num,5,point_num)
|
||||
@ -2326,7 +2413,10 @@ end function qmckl_compute_mo_basis_mo_vgl_cusp_doc_f
|
||||
ao_nucl, &
|
||||
ao_ang_mom, &
|
||||
en_distance, &
|
||||
nucl_coord, &
|
||||
point_coord, &
|
||||
r_cusp, &
|
||||
cusp_param, &
|
||||
coefficient_t, &
|
||||
ao_vgl, &
|
||||
mo_vgl)
|
||||
@ -2344,27 +2434,43 @@ qmckl_compute_mo_basis_mo_vgl_cusp (const qmckl_context context,
|
||||
const int64_t* ao_nucl,
|
||||
const int32_t* ao_ang_mom,
|
||||
const double* en_distance,
|
||||
const qmckl_matrix nucl_coord_matrix,
|
||||
const qmckl_matrix point_coord_matrix,
|
||||
const double* r_cusp,
|
||||
const qmckl_tensor cusp_param_tensor,
|
||||
const double* coefficient_t,
|
||||
const double* ao_vgl,
|
||||
double* const mo_vgl )
|
||||
{
|
||||
qmckl_exit_code rc;
|
||||
|
||||
#ifdef HAVE_HPC
|
||||
return qmckl_compute_mo_basis_mo_vgl_cusp_hpc (context, nucl_num, ao_num, mo_num, point_num,
|
||||
ao_nucl, ao_ang_mom, en_distance, r_cusp,
|
||||
coefficient_t, ao_vgl, mo_vgl );
|
||||
rc = qmckl_compute_mo_basis_mo_vgl_cusp_hpc (context, nucl_num, ao_num, mo_num, point_num,
|
||||
ao_nucl, ao_ang_mom, en_distance, nucl_coord_matrix,
|
||||
point_coord_matrix, r_cusp, cusp_param_tensor,
|
||||
coefficient_t, ao_vgl, mo_vgl );
|
||||
#else
|
||||
return qmckl_compute_mo_basis_mo_vgl_cusp_doc (context, nucl_num, ao_num, mo_num, point_num,
|
||||
ao_nucl, ao_ang_mom, en_distance, r_cusp,
|
||||
coefficient_t, ao_vgl, mo_vgl );
|
||||
double * nucl_coord = qmckl_alloc_double_of_matrix(context, nucl_coord_matrix);
|
||||
double * point_coord = qmckl_alloc_double_of_matrix(context, point_coord_matrix);
|
||||
double * cusp_param = qmckl_alloc_double_of_tensor(context, cusp_param_tensor);
|
||||
|
||||
rc = qmckl_compute_mo_basis_mo_vgl_cusp_doc (context, nucl_num, ao_num, mo_num, point_num,
|
||||
ao_nucl, ao_ang_mom, en_distance, nucl_coord,
|
||||
point_coord, r_cusp, cusp_param, coefficient_t,
|
||||
ao_vgl, mo_vgl );
|
||||
|
||||
qmckl_free(context, nucl_coord);
|
||||
qmckl_free(context, point_coord);
|
||||
qmckl_free(context, cusp_param);
|
||||
#endif
|
||||
return rc;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
*** HPC version
|
||||
|
||||
|
||||
#+begin_src c :tangle (eval h_func) :comments org
|
||||
#+begin_src c :tangle (eval h_private_func) :comments org
|
||||
#ifdef HAVE_HPC
|
||||
qmckl_exit_code
|
||||
qmckl_compute_mo_basis_mo_vgl_cusp_hpc (const qmckl_context context,
|
||||
@ -2375,7 +2481,10 @@ qmckl_compute_mo_basis_mo_vgl_cusp_hpc (const qmckl_context context,
|
||||
const int64_t* ao_nucl,
|
||||
const int32_t* ao_ang_mom,
|
||||
const double* en_distance,
|
||||
const qmckl_matrix nucl_coord,
|
||||
const qmckl_matrix point_coord,
|
||||
const double* r_cusp,
|
||||
const qmckl_tensor cusp_param,
|
||||
const double* coefficient_t,
|
||||
const double* ao_vgl,
|
||||
double* const mo_vgl );
|
||||
@ -2393,7 +2502,10 @@ qmckl_compute_mo_basis_mo_vgl_cusp_hpc (const qmckl_context context,
|
||||
const int64_t* ao_nucl,
|
||||
const int32_t* ao_ang_mom,
|
||||
const double* en_distance,
|
||||
const qmckl_matrix nucl_coord,
|
||||
const qmckl_matrix point_coord,
|
||||
const double* r_cusp,
|
||||
const qmckl_tensor cusp_param,
|
||||
const double* coefficient_t,
|
||||
const double* ao_vgl,
|
||||
double* const mo_vgl )
|
||||
@ -2512,6 +2624,40 @@ qmckl_compute_mo_basis_mo_vgl_cusp_hpc (const qmckl_context context,
|
||||
vgl5[i] += ck[i] * a5;
|
||||
}
|
||||
}
|
||||
|
||||
// TODO
|
||||
for (int64_t inucl=0 ; inucl<nucl_num ; ++inucl) {
|
||||
if (ria[inucl] < r_cusp[inucl]) {
|
||||
const double r = ria[inucl];
|
||||
const double r_vec[3] = {
|
||||
qmckl_mat(point_coord,ipoint,0) - qmckl_mat(nucl_coord,inucl,0),
|
||||
qmckl_mat(point_coord,ipoint,1) - qmckl_mat(nucl_coord,inucl,1),
|
||||
qmckl_mat(point_coord,ipoint,2) - qmckl_mat(nucl_coord,inucl,2) };
|
||||
const double r_inv = 1./r;
|
||||
|
||||
#ifdef HAVE_OPENMP
|
||||
#pragma omp simd
|
||||
#endif
|
||||
for (int64_t i=0 ; i<mo_num ; ++i) {
|
||||
vgl1[i] += qmckl_ten3(cusp_param,i,0,inucl) + r*(
|
||||
qmckl_ten3(cusp_param,i,1,inucl) + r*(
|
||||
qmckl_ten3(cusp_param,i,2,inucl) + r*(
|
||||
qmckl_ten3(cusp_param,i,3,inucl) )));
|
||||
|
||||
const double c1 = r_inv * qmckl_ten3(cusp_param,i,1,inucl) +
|
||||
2.0*qmckl_ten3(cusp_param,i,2,inucl) +
|
||||
r * 3.0 * qmckl_ten3(cusp_param,i,3,inucl);
|
||||
|
||||
vgl2[i] += r_vec[0] * c1;
|
||||
vgl3[i] += r_vec[1] * c1;
|
||||
vgl4[i] += r_vec[2] * c1;
|
||||
|
||||
vgl5[i] += 2.0*qmckl_ten3(cusp_param,i,1,inucl)*r_inv +
|
||||
6.0*qmckl_ten3(cusp_param,i,2,inucl) +
|
||||
12.0*qmckl_ten3(cusp_param,i,3,inucl)*r;
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
|
||||
Loading…
Reference in New Issue
Block a user