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Added AO polynomials
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686
org/qmckl_ao.org
686
org/qmckl_ao.org
@ -59,6 +59,7 @@ gradients and Laplacian of the atomic basis functions.
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#include <stdio.h>
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#include <math.h>
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#include "chbrclf.h"
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#include "qmckl_ao_private_func.h"
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int main() {
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qmckl_context context;
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@ -107,8 +108,9 @@ int main() {
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| ~coefficient~ | ~[prim_num]~ | Array of coefficients |
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| ~prim_factor~ | ~[prim_num]~ | Normalization factors of the primtives |
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| ~ao_num~ | | Number of AOs |
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| ~ao_factor~ | ~[ao_num]~ | Normalization factor of the AO |
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| ~ao_cartesian~ | | If true, use polynomials. Otherwise, use spherical harmonics |
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| ~ao_factor~ | ~[ao_num]~ | Normalization factor of the AO |
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| ~ao_shell~ | ~[ao_num]~ | For each AO, specify to which shell it belongs |
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Computed data:
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@ -121,7 +123,9 @@ int main() {
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| ~primitive_vgl~ | ~[5][walk_num][elec_num][prim_num]~ | Value, gradients, Laplacian of the primitives at electron positions |
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| ~primitive_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the primitives at electron positions |
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| ~shell_vgl~ | ~[5][walk_num][elec_num][shell_num]~ | Value, gradients, Laplacian of the primitives at electron positions |
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| ~shell_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the shells at electron positions |
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| ~shell_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the AOs at electron positions |
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| ~ao_vgl~ | ~[5][walk_num][elec_num][ao_num]~ | Value, gradients, Laplacian of the primitives at electron positions |
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| ~ao_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the AOs at electron positions |
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|--------------------------+--------------------------------------+-----------------------------------------------------------------------------------------------|
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| ~nucl_shell_index~ | ~[nucl_num]~ | Index of the first shell for each nucleus |
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| ~exponent_sorted~ | ~[prim_num]~ | Array of exponents for sorted primitives |
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@ -156,6 +160,7 @@ D 1
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type = 'G'
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shell_num = 12
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prim_num = 20
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ao_num = 38
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nucleus_index = [0 , 6]
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shell_ang_mom = [0, 0, 0, 1, 1, 2, 0, 0, 0, 1, 1, 2]
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shell_factor = [ 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.]
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@ -202,6 +207,8 @@ typedef struct qmckl_ao_basis_struct {
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int64_t primitive_vgl_date;
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double * shell_vgl;
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int64_t shell_vgl_date;
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double * ao_vgl;
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int64_t ao_vgl_date;
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int32_t uninitialized;
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bool provided;
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@ -248,6 +255,7 @@ int64_t qmckl_get_ao_basis_shell_num (const qmckl_context context);
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int64_t qmckl_get_ao_basis_prim_num (const qmckl_context context);
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int64_t qmckl_get_ao_basis_ao_num (const qmckl_context context);
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int64_t* qmckl_get_ao_basis_nucleus_index (const qmckl_context context);
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int64_t* qmckl_get_ao_basis_nucleus_shell_num(const qmckl_context context);
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int32_t* qmckl_get_ao_basis_shell_ang_mom (const qmckl_context context);
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int64_t* qmckl_get_ao_basis_shell_prim_num (const qmckl_context context);
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int64_t* qmckl_get_ao_basis_shell_prim_index (const qmckl_context context);
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@ -775,7 +783,7 @@ qmckl_exit_code qmckl_set_ao_basis_shell_ang_mom(qmckl_context context, const i
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = shell_num * sizeof(char);
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mem_info.size = shell_num * sizeof(int32_t);
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int32_t * new_array = (int32_t*) qmckl_malloc(context, mem_info);
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if (new_array == NULL) {
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@ -1208,7 +1216,7 @@ qmckl_exit_code qmckl_finalize_basis(qmckl_context context) {
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NULL);
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}
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for (int64_t inucl=0 ; inucl < ctx->nucleus.num ; ++inucl) {
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for (int64_t inucl=0 ; inucl < nucl_num ; ++inucl) {
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ctx->ao_basis.nucleus_max_ang_mom[inucl] = 0;
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for (int64_t ishell=ctx->ao_basis.nucleus_index[inucl] ;
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ishell < ctx->ao_basis.nucleus_index[inucl] + ctx->ao_basis.nucleus_shell_num[inucl] ;
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@ -1417,7 +1425,7 @@ const double * coefficient = &(chbrclf_basis_coefficient[0]);
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const double * prim_factor = &(chbrclf_basis_prim_factor[0]);
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const double * ao_factor = &(chbrclf_basis_ao_factor[0]);
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char typ = 'G';
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const char typ = 'G';
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assert(!qmckl_ao_basis_provided(context));
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@ -1476,6 +1484,84 @@ assert(rc == QMCKL_SUCCESS);
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assert(qmckl_ao_basis_provided(context));
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int64_t shell_num_test ;
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int64_t prim_num_test ;
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int64_t ao_num_test ;
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int64_t * nucleus_index_test ;
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int64_t * nucleus_shell_num_test;
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int32_t * shell_ang_mom_test ;
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int64_t * shell_prim_num_test ;
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int64_t * shell_prim_index_test ;
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double * shell_factor_test ;
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double * exponent_test ;
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double * coefficient_test ;
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double * prim_factor_test ;
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double * ao_factor_test ;
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char typ_test ;
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typ_test = qmckl_get_ao_basis_type (context);
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assert(typ == typ_test);
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shell_num_test = qmckl_get_ao_basis_shell_num (context);
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assert(shell_num == shell_num_test);
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prim_num_test = qmckl_get_ao_basis_prim_num (context);
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assert(prim_num == prim_num_test);
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nucleus_index_test = qmckl_get_ao_basis_nucleus_index (context);
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for (int64_t i=0 ; i < nucl_num ; ++i) {
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assert(nucleus_index_test[i] == nucleus_index[i]);
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}
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nucleus_shell_num_test = qmckl_get_ao_basis_nucleus_shell_num (context);
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for (int64_t i=0 ; i < nucl_num ; ++i) {
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assert(nucleus_shell_num_test[i] == nucleus_shell_num[i]);
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}
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shell_ang_mom_test = qmckl_get_ao_basis_shell_ang_mom (context);
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for (int64_t i=0 ; i < shell_num ; ++i) {
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assert(shell_ang_mom_test[i] == shell_ang_mom[i]);
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}
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shell_factor_test = qmckl_get_ao_basis_shell_factor (context);
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for (int64_t i=0 ; i < shell_num ; ++i) {
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assert(shell_factor_test[i] == shell_factor[i]);
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}
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shell_prim_num_test = qmckl_get_ao_basis_shell_prim_num (context);
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for (int64_t i=0 ; i < shell_num ; ++i) {
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assert(shell_prim_num_test[i] == shell_prim_num[i]);
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}
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shell_prim_index_test = qmckl_get_ao_basis_shell_prim_index (context);
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for (int64_t i=0 ; i < shell_num ; ++i) {
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assert(shell_prim_index_test[i] == shell_prim_index[i]);
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}
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exponent_test = qmckl_get_ao_basis_exponent(context);
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for (int64_t i=0 ; i < prim_num ; ++i) {
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assert(exponent_test[i] == exponent[i]);
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}
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coefficient_test = qmckl_get_ao_basis_coefficient(context);
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for (int64_t i=0 ; i < prim_num ; ++i) {
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assert(coefficient_test[i] == coefficient[i]);
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}
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prim_factor_test = qmckl_get_ao_basis_prim_factor (context);
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for (int64_t i=0 ; i < prim_num ; ++i) {
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assert(prim_factor_test[i] == prim_factor[i]);
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}
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ao_num_test = qmckl_get_ao_basis_ao_num(context);
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assert(ao_num == ao_num_test);
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ao_factor_test = qmckl_get_ao_basis_ao_factor (context);
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for (int64_t i=0 ; i < ao_num ; ++i) {
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assert(ao_factor_test[i] == ao_factor[i]);
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}
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#+end_src
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* Radial part
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@ -2136,7 +2222,7 @@ qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context)
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if (ctx->ao_basis.shell_vgl == NULL) {
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = ctx->ao_basis.prim_num * 5 * ctx->electron.num *
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mem_info.size = ctx->ao_basis.shell_num * 5 * ctx->electron.num *
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ctx->electron.walk_num * sizeof(double);
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double* shell_vgl = (double*) qmckl_malloc(context, mem_info);
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@ -2296,9 +2382,11 @@ integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f(context, &
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end function qmckl_compute_ao_basis_shell_gaussian_vgl_f
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#+end_src
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# #+CALL: generate_c_header(table=qmckl_ao_basis_shell_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_basis_shell_gaussian_vgl"))
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#+begin_src c :tangle (eval h_private_func) :comments org :exports none
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qmckl_exit_code qmckl_compute_ao_basis_shell_gaussian_vgl(
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#+RESULTS:
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#+begin_src c :tangle (eval h_private_func) :comments org
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qmckl_exit_code qmckl_compute_ao_basis_shell_gaussian_vgl (
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const qmckl_context context,
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const int64_t prim_num,
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const int64_t shell_num,
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@ -2306,14 +2394,14 @@ qmckl_exit_code qmckl_compute_ao_basis_shell_gaussian_vgl(
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const int64_t nucl_num,
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const int64_t walk_num,
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const int64_t* nucleus_shell_num,
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const int64_t* shell_prim_index,
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const int64_t* nucleus_index,
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const int64_t* shell_prim_index,
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const int64_t* shell_prim_num,
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const double* elec_coord,
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const double* nucl_coord,
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const double* expo,
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const double* coef_normalized,
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double* const shell_vgl);
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double* const shell_vgl );
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_ao_basis_shell_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_basis_shell_gaussian_vgl"))
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@ -2408,50 +2496,50 @@ nucl_2 = np.array( [ 1.168459237342663e+00, 1.125660720053393e+00, 2.83337031
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#double prim_vgl[prim_num][5][walk_num][elec_num];
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x = elec_26_w1 ; y = nucl_1
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a = [( 8.236000E+03, -1.130000E-04 ),
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( 1.235000E+03, -8.780000E-04 ),
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( 2.808000E+02, -4.540000E-03 ),
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( 7.927000E+01, -1.813300E-02 ),
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( 2.559000E+01, -5.576000E-02 ),
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( 8.997000E+00, -1.268950E-01 ),
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( 3.319000E+00, -1.703520E-01 ),
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( 9.059000E-01, 1.403820E-01 ),
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( 3.643000E-01, 5.986840E-01 ),
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( 1.285000E-01, 3.953890E-01 )]
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a = [( 8.236000E+03, -1.130000E-04 * 6.1616545431994848e+02 ),
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( 1.235000E+03, -8.780000E-04 * 1.4847738511079908e+02 ),
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( 2.808000E+02, -4.540000E-03 * 4.8888635917437597e+01 ),
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( 7.927000E+01, -1.813300E-02 * 1.8933972232608955e+01 ),
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( 2.559000E+01, -5.576000E-02 * 8.1089160941724145e+00 ),
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( 8.997000E+00, -1.268950E-01 * 3.7024003863155635e+00 ),
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( 3.319000E+00, -1.703520E-01 * 1.7525302846177560e+00 ),
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( 9.059000E-01, 1.403820E-01 * 6.6179013183966806e-01 ),
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( 3.643000E-01, 5.986840E-01 * 3.3419848027174592e-01 ),
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( 1.285000E-01, 3.953890E-01 * 1.5296336817449557e-01 )]
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print ( "[1][0][0][26] : %e"% f(a,x,y))
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print ( "[1][1][0][26] : %e"% df(a,x,y,1))
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print ( "[1][2][0][26] : %e"% df(a,x,y,2))
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print ( "[1][3][0][26] : %e"% df(a,x,y,3))
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print ( "[1][4][0][26] : %e"% lf(a,x,y))
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print ( "[1][0][0][26] : %25.15e"% f(a,x,y))
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print ( "[1][1][0][26] : %25.15e"% df(a,x,y,1))
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print ( "[1][2][0][26] : %25.15e"% df(a,x,y,2))
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print ( "[1][3][0][26] : %25.15e"% df(a,x,y,3))
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print ( "[1][4][0][26] : %25.15e"% lf(a,x,y))
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x = elec_15_w2 ; y = nucl_2
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a = [(3.387000E+01, 6.068000E-03),
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(5.095000E+00, 4.530800E-02),
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(1.159000E+00, 2.028220E-01),
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(3.258000E-01, 5.039030E-01),
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(1.027000E-01, 3.834210E-01)]
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a = [(3.387000E+01, 6.068000E-03 *1.0006253235944540e+01),
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(5.095000E+00, 4.530800E-02 *2.4169531573445120e+00),
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(1.159000E+00, 2.028220E-01 *7.9610924849766440e-01),
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(3.258000E-01, 5.039030E-01 *3.0734305383061117e-01),
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(1.027000E-01, 3.834210E-01 *1.2929684417481876e-01)]
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print ( "[14][0][1][15] : %e"% f(a,x,y))
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print ( "[14][1][1][15] : %e"% df(a,x,y,1))
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print ( "[14][2][1][15] : %e"% df(a,x,y,2))
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print ( "[14][3][1][15] : %e"% df(a,x,y,3))
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print ( "[14][4][1][15] : %e"% lf(a,x,y))
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print ( "[0][1][15][14] : %25.15e"% f(a,x,y))
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print ( "[1][1][15][14] : %25.15e"% df(a,x,y,1))
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print ( "[2][1][15][14] : %25.15e"% df(a,x,y,2))
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print ( "[3][1][15][14] : %25.15e"% df(a,x,y,3))
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print ( "[4][1][15][14] : %25.15e"% lf(a,x,y))
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#+end_src
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#+RESULTS:
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#+begin_example
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[1][0][0][26] : 1.875569e-01
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[1][1][0][26] : -2.615250e-02
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[1][2][0][26] : -1.333535e-01
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[1][3][0][26] : 1.218483e-01
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[1][4][0][26] : 3.227973e-02
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[14][0][1][15] : 4.509748e-02
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[14][1][1][15] : 3.203918e-02
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[14][2][1][15] : 2.887081e-02
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[14][3][1][15] : 5.836910e-03
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[14][4][1][15] : 1.564721e-02
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[1][0][0][26] : 3.564393437193867e-02
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[1][1][0][26] : -6.030177988891605e-03
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[1][2][0][26] : -3.074832579871845e-02
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[1][3][0][26] : 2.809546963133958e-02
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[1][4][0][26] : 1.903338597841753e-02
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[0][1][15][14] : 5.928089771361000e-03
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[1][1][15][14] : 4.355862298893037e-03
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[2][1][15][14] : 3.925108924950765e-03
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[3][1][15][14] : 7.935527764416084e-04
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[4][1][15][14] : 2.697495005143935e-03
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#+end_example
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*** Test
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@ -2511,6 +2599,22 @@ assert( fabs(shell_vgl[4][1][15][14] - ( 2.708246573703548e-03)) < 1.e-14 );
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#+end_src
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* Polynomial part
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Going from the atomic basis set to AOs implies a systematic
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construction of all the angular functions of each shell. We
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consider two cases for the angular functions: the real-valued
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spherical harmonics, and the polynomials in Cartesian coordinates.
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In the case of spherical harmonics, the AOs are ordered in
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increasing magnetic quantum number ($-l \le m \le l$), and in the
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case of polynomials we choose the canonical ordering, i.e
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\begin{eqnarray}
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p & : & p_x, p_y, p_z \nonumber \\
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d & : & d_{xx}, d_{xy}, d_{xz}, d_{yy}, d_{yz}, d_{zz} \nonumber \\
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f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz}, f_{yzz}, f_{zzz} \nonumber \\
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{\rm etc.} \nonumber
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\end{eqnarray}
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** General functions for Powers of $x-X_i$
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:PROPERTIES:
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:Name: qmckl_ao_power
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@ -2814,7 +2918,6 @@ integer function qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL,
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real*8 :: Y(3)
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integer :: lmax_array(3)
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real*8 :: pows(-2:lmax,3)
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integer, external :: qmckl_ao_power_f
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double precision :: xy, yz, xz
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double precision :: da, db, dc, dd
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||||
|
||||
@ -3084,6 +3187,497 @@ end function test_qmckl_ao_polynomial_vgl
|
||||
#+end_src
|
||||
|
||||
* Combining radial and polynomial parts
|
||||
|
||||
*** TODO Get
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
|
||||
qmckl_exit_code qmckl_get_ao_vgl(qmckl_context context, double* const ao_vgl);
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_get_ao_vgl(qmckl_context context, double* const ao_vgl) {
|
||||
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_exit_code rc;
|
||||
|
||||
rc = qmckl_provide_ao_vgl(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
size_t sze = ctx->ao_basis.ao_num * 5 * ctx->electron.num * ctx->electron.walk_num;
|
||||
memcpy(ao_vgl, ctx->ao_basis.ao_vgl, sze * sizeof(double));
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
|
||||
interface
|
||||
integer(c_int32_t) function qmckl_get_ao_vgl (context, ao_vgl) &
|
||||
bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
import
|
||||
implicit none
|
||||
|
||||
integer (c_int64_t) , intent(in) , value :: context
|
||||
double precision, intent(out) :: ao_vgl(*)
|
||||
end function
|
||||
end interface
|
||||
#+end_src
|
||||
|
||||
*** TODO Provide
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_provide_ao_vgl(qmckl_context context);
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_provide_ao_vgl(qmckl_context context)
|
||||
{
|
||||
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
if (!ctx->ao_basis.provided) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_NOT_PROVIDED,
|
||||
"qmckl_ao_vgl",
|
||||
NULL);
|
||||
}
|
||||
|
||||
if(!(ctx->electron.provided)) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_NOT_PROVIDED,
|
||||
"qmckl_electron",
|
||||
NULL);
|
||||
}
|
||||
|
||||
/* Compute if necessary */
|
||||
if (ctx->electron.coord_new_date > ctx->ao_basis.ao_vgl_date) {
|
||||
|
||||
qmckl_exit_code rc;
|
||||
|
||||
/* Provide required data */
|
||||
rc = qmckl_provide_ao_basis_shell_vgl(context);
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
return qmckl_failwith( context, rc, "qmckl_provide_ao_basis_shell_vgl", NULL);
|
||||
}
|
||||
|
||||
/* Allocate array */
|
||||
if (ctx->ao_basis.ao_vgl == NULL) {
|
||||
|
||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||
mem_info.size = ctx->ao_basis.ao_num * 5 * ctx->electron.num *
|
||||
ctx->electron.walk_num * sizeof(double);
|
||||
double* ao_vgl = (double*) qmckl_malloc(context, mem_info);
|
||||
|
||||
if (ao_vgl == NULL) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_ALLOCATION_FAILED,
|
||||
"qmckl_ao_basis_ao_vgl",
|
||||
NULL);
|
||||
}
|
||||
ctx->ao_basis.ao_vgl = ao_vgl;
|
||||
}
|
||||
|
||||
rc = qmckl_compute_ao_vgl(context,
|
||||
ctx->ao_basis.ao_num,
|
||||
ctx->ao_basis.shell_num,
|
||||
ctx->electron.num,
|
||||
ctx->nucleus.num,
|
||||
ctx->electron.walk_num,
|
||||
ctx->electron.coord_new,
|
||||
ctx->nucleus.coord,
|
||||
ctx->ao_basis.nucleus_index,
|
||||
ctx->ao_basis.nucleus_shell_num,
|
||||
ctx->ao_basis.nucleus_range,
|
||||
ctx->ao_basis.nucleus_max_ang_mom,
|
||||
ctx->ao_basis.shell_ang_mom,
|
||||
ctx->ao_basis.shell_vgl,
|
||||
ctx->ao_basis.ao_vgl);
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
return rc;
|
||||
}
|
||||
|
||||
ctx->ao_basis.ao_vgl_date = ctx->date;
|
||||
}
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
*** TODO Compute
|
||||
:PROPERTIES:
|
||||
:Name: qmckl_compute_ao_vgl
|
||||
:CRetType: qmckl_exit_code
|
||||
:FRetType: qmckl_exit_code
|
||||
:END:
|
||||
|
||||
#+NAME: qmckl_ao_vgl_args
|
||||
| ~qmckl_context~ | ~context~ | in | Global state |
|
||||
| ~int64_t~ | ~ao_num~ | in | Number of AOs |
|
||||
| ~int64_t~ | ~shell_num~ | in | Number of shells |
|
||||
| ~int64_t~ | ~elec_num~ | in | Number of electrons |
|
||||
| ~int64_t~ | ~nucl_num~ | in | Number of nuclei |
|
||||
| ~int64_t~ | ~walk_num~ | in | Number of walkers |
|
||||
| ~double~ | ~elec_coord[walk_num][3][elec_num]~ | in | Electron coordinates |
|
||||
| ~double~ | ~nucl_coord[3][nucl_num]~ | in | Nuclear coordinates |
|
||||
| ~int64_t~ | ~nucleus_index[nucl_num]~ | in | Index of the 1st shell of each nucleus |
|
||||
| ~int64_t~ | ~nucleus_shell_num[nucl_num]~ | in | Number of shells per nucleus |
|
||||
| ~double~ | ~nucleus_range[nucl_num]~ | in | Range beyond which all is zero |
|
||||
| ~int32_t~ | ~nucleus_max_ang_mom[nucl_num]~ | in | Maximum angular momentum per nucleus |
|
||||
| ~int32_t~ | ~shell_ang_mom[shell_num]~ | in | Angular momentum of each shell |
|
||||
| ~double~ | ~shell_vgl[5][walk_num][elec_num][shell_num]~ | in | Value, gradients and Laplacian of the shells |
|
||||
| ~double~ | ~ao_vgl[5][walk_num][elec_num][ao_num]~ | out | Value, gradients and Laplacian of the AOs |
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
integer function qmckl_compute_ao_vgl_f(context, &
|
||||
ao_num, shell_num, elec_num, nucl_num, walk_num, &
|
||||
elec_coord, nucl_coord, nucleus_index, nucleus_shell_num, &
|
||||
nucleus_range, nucleus_max_ang_mom, shell_ang_mom, &
|
||||
shell_vgl, ao_vgl) &
|
||||
result(info)
|
||||
use qmckl
|
||||
implicit none
|
||||
integer(qmckl_context), intent(in) :: context
|
||||
integer*8 , intent(in) :: ao_num
|
||||
integer*8 , intent(in) :: shell_num
|
||||
integer*8 , intent(in) :: elec_num
|
||||
integer*8 , intent(in) :: nucl_num
|
||||
integer*8 , intent(in) :: walk_num
|
||||
double precision , intent(in) :: elec_coord(elec_num,3,walk_num)
|
||||
double precision , intent(in) :: nucl_coord(nucl_num,3)
|
||||
integer*8 , intent(in) :: nucleus_index(nucl_num)
|
||||
integer*8 , intent(in) :: nucleus_shell_num(nucl_num)
|
||||
double precision , intent(in) :: nucleus_range(nucl_num)
|
||||
integer , intent(in) :: nucleus_max_ang_mom(nucl_num)
|
||||
integer , intent(in) :: shell_ang_mom(shell_num)
|
||||
double precision , intent(in) :: shell_vgl(shell_num,elec_num,walk_num,5)
|
||||
double precision , intent(out) :: ao_vgl(ao_num,elec_num,walk_num,5)
|
||||
|
||||
double precision :: e_coord(3), n_coord(3)
|
||||
integer*8 :: n_poly
|
||||
integer :: l, il, k
|
||||
integer*8 :: ielec, inucl, ishell, iwalk
|
||||
integer :: lstart(0:20)
|
||||
double precision :: x, y, z, r2
|
||||
double precision :: cutoff
|
||||
integer, external :: qmckl_ao_polynomial_vgl_f
|
||||
|
||||
double precision, allocatable :: poly_vgl(:,:)
|
||||
integer , allocatable :: powers(:,:)
|
||||
|
||||
allocate(poly_vgl(5,ao_num), powers(3,ao_num))
|
||||
|
||||
! Pre-computed data
|
||||
do l=0,20
|
||||
lstart(l) = l*(l+1)*(l+2)/6 +1
|
||||
end do
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
! Don't compute polynomials when the radial part is zero.
|
||||
! TODO : Use numerical precision here
|
||||
cutoff = -dlog(1.d-15)
|
||||
|
||||
do iwalk = 1,walk_num
|
||||
do ielec = 1, elec_num
|
||||
e_coord(1) = elec_coord(ielec,1,iwalk)
|
||||
e_coord(2) = elec_coord(ielec,2,iwalk)
|
||||
e_coord(3) = elec_coord(ielec,3,iwalk)
|
||||
k=1
|
||||
do inucl=1,nucl_num
|
||||
n_coord(1) = nucl_coord(inucl,1)
|
||||
n_coord(2) = nucl_coord(inucl,2)
|
||||
n_coord(3) = nucl_coord(inucl,3)
|
||||
|
||||
! Test if the electron is in the range of the nucleus
|
||||
x = e_coord(1) - n_coord(1)
|
||||
y = e_coord(2) - n_coord(2)
|
||||
z = e_coord(3) - n_coord(3)
|
||||
|
||||
r2 = x*x + z*z + z*z
|
||||
|
||||
if (r2 > cutoff*nucleus_range(inucl)) then
|
||||
cycle
|
||||
end if
|
||||
|
||||
! Compute polynomials
|
||||
info = qmckl_ao_polynomial_vgl_f(context, e_coord, n_coord, &
|
||||
nucleus_max_ang_mom(inucl), n_poly, powers, 3_8, &
|
||||
poly_vgl, 5_8)
|
||||
|
||||
! Loop over shells
|
||||
do ishell = nucleus_index(inucl)+1, nucleus_index(inucl)+nucleus_shell_num(inucl)
|
||||
l = shell_ang_mom(ishell)
|
||||
do il = lstart(l), lstart(l+1)-1
|
||||
! Value
|
||||
ao_vgl(k,ielec,iwalk,1) = &
|
||||
poly_vgl(1,il) * shell_vgl(ishell,ielec,iwalk,1)
|
||||
|
||||
! Grad_x
|
||||
ao_vgl(k,ielec,iwalk,2) = &
|
||||
poly_vgl(2,il) * shell_vgl(ishell,ielec,iwalk,1) + &
|
||||
poly_vgl(1,il) * shell_vgl(ishell,ielec,iwalk,2)
|
||||
|
||||
! Grad_y
|
||||
ao_vgl(k,ielec,iwalk,3) = &
|
||||
poly_vgl(3,il) * shell_vgl(ishell,ielec,iwalk,1) + &
|
||||
poly_vgl(1,il) * shell_vgl(ishell,ielec,iwalk,3)
|
||||
|
||||
! Grad_z
|
||||
ao_vgl(k,ielec,iwalk,4) = &
|
||||
poly_vgl(4,il) * shell_vgl(ishell,ielec,iwalk,1) + &
|
||||
poly_vgl(1,il) * shell_vgl(ishell,ielec,iwalk,4)
|
||||
|
||||
! Lapl_z
|
||||
ao_vgl(k,ielec,iwalk,5) = &
|
||||
poly_vgl(5,il) * shell_vgl(ishell,ielec,iwalk,1) + &
|
||||
poly_vgl(1,il) * shell_vgl(ishell,ielec,iwalk,5) + &
|
||||
2.d0 * ( &
|
||||
poly_vgl(2,il) * shell_vgl(ishell,ielec,iwalk,2) + &
|
||||
poly_vgl(3,il) * shell_vgl(ishell,ielec,iwalk,3) + &
|
||||
poly_vgl(4,il) * shell_vgl(ishell,ielec,iwalk,4) )
|
||||
|
||||
k = k+1
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
deallocate(poly_vgl, powers)
|
||||
end function qmckl_compute_ao_vgl_f
|
||||
#+end_src
|
||||
|
||||
# #+CALL: generate_c_header(table=qmckl_ao_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_vgl"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src c :tangle (eval h_private_func) :comments org
|
||||
qmckl_exit_code qmckl_compute_ao_vgl (
|
||||
const qmckl_context context,
|
||||
const int64_t ao_num,
|
||||
const int64_t shell_num,
|
||||
const int64_t elec_num,
|
||||
const int64_t nucl_num,
|
||||
const int64_t walk_num,
|
||||
const double* elec_coord,
|
||||
const double* nucl_coord,
|
||||
const int64_t* nucleus_index,
|
||||
const int64_t* nucleus_shell_num,
|
||||
const double* nucleus_range,
|
||||
const int32_t* nucleus_max_ang_mom,
|
||||
const int32_t* shell_ang_mom,
|
||||
const double* shell_vgl,
|
||||
double* const ao_vgl );
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_interface(table=qmckl_ao_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_vgl"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) function qmckl_compute_ao_vgl &
|
||||
(context, &
|
||||
ao_num, &
|
||||
shell_num, &
|
||||
elec_num, &
|
||||
nucl_num, &
|
||||
walk_num, &
|
||||
elec_coord, &
|
||||
nucl_coord, &
|
||||
nucleus_index, &
|
||||
nucleus_shell_num, &
|
||||
nucleus_range, &
|
||||
nucleus_max_ang_mom, &
|
||||
shell_ang_mom, &
|
||||
shell_vgl, &
|
||||
ao_vgl) &
|
||||
bind(C) result(info)
|
||||
|
||||
use, intrinsic :: iso_c_binding
|
||||
implicit none
|
||||
|
||||
integer (c_int64_t) , intent(in) , value :: context
|
||||
integer (c_int64_t) , intent(in) , value :: ao_num
|
||||
integer (c_int64_t) , intent(in) , value :: shell_num
|
||||
integer (c_int64_t) , intent(in) , value :: elec_num
|
||||
integer (c_int64_t) , intent(in) , value :: nucl_num
|
||||
integer (c_int64_t) , intent(in) , value :: walk_num
|
||||
real (c_double ) , intent(in) :: elec_coord(elec_num,3,walk_num)
|
||||
real (c_double ) , intent(in) :: nucl_coord(nucl_num,3)
|
||||
integer (c_int64_t) , intent(in) :: nucleus_index(nucl_num)
|
||||
integer (c_int64_t) , intent(in) :: nucleus_shell_num(nucl_num)
|
||||
real (c_double ) , intent(in) :: nucleus_range(nucl_num)
|
||||
integer (c_int32_t) , intent(in) :: nucleus_max_ang_mom(nucl_num)
|
||||
integer (c_int32_t) , intent(in) :: shell_ang_mom(shell_num)
|
||||
real (c_double ) , intent(in) :: shell_vgl(shell_num,elec_num,walk_num,5)
|
||||
real (c_double ) , intent(out) :: ao_vgl(ao_num,elec_num,walk_num,5)
|
||||
|
||||
integer(c_int32_t), external :: qmckl_compute_ao_vgl_f
|
||||
info = qmckl_compute_ao_vgl_f &
|
||||
(context, &
|
||||
ao_num, &
|
||||
shell_num, &
|
||||
elec_num, &
|
||||
nucl_num, &
|
||||
walk_num, &
|
||||
elec_coord, &
|
||||
nucl_coord, &
|
||||
nucleus_index, &
|
||||
nucleus_shell_num, &
|
||||
nucleus_range, &
|
||||
nucleus_max_ang_mom, &
|
||||
shell_ang_mom, &
|
||||
shell_vgl, &
|
||||
ao_vgl)
|
||||
|
||||
end function qmckl_compute_ao_vgl
|
||||
#+end_src
|
||||
|
||||
#+begin_src python :results output :exports none
|
||||
import numpy as np
|
||||
|
||||
def f(a,x,y):
|
||||
return np.sum( [c * np.exp( -b*(np.linalg.norm(x-y))**2) for b,c in a] )
|
||||
|
||||
def df(a,x,y,n):
|
||||
h0 = 1.e-6
|
||||
if n == 1: h = np.array([h0,0.,0.])
|
||||
elif n == 2: h = np.array([0.,h0,0.])
|
||||
elif n == 3: h = np.array([0.,0.,h0])
|
||||
return ( f(a,x+h,y) - f(a,x-h,y) ) / (2.*h0)
|
||||
|
||||
def d2f(a,x,y,n):
|
||||
h0 = 1.e-6
|
||||
if n == 1: h = np.array([h0,0.,0.])
|
||||
elif n == 2: h = np.array([0.,h0,0.])
|
||||
elif n == 3: h = np.array([0.,0.,h0])
|
||||
return ( f(a,x+h,y) - 2.*f(a,x,y) + f(a,x-h,y) ) / h0**2
|
||||
|
||||
def lf(a,x,y):
|
||||
return d2f(a,x,y,1) + d2f(a,x,y,2) + d2f(a,x,y,3)
|
||||
|
||||
elec_26_w1 = np.array( [ 1.49050402641, 2.90106987953, -1.05920815468 ] )
|
||||
elec_15_w2 = np.array( [ -2.20180344582,-1.9113150239, 2.2193744778600002 ] )
|
||||
nucl_1 = np.array( [ -2.302574592081335e+00, -3.542027060505035e-01, -5.334129934317614e-02] )
|
||||
|
||||
#double prim_vgl[prim_num][5][walk_num][elec_num];
|
||||
x = elec_26_w1 ; y = nucl_1
|
||||
a = [( 403.830000, 0.001473 * 5.9876577632594533e+04),
|
||||
( 121.170000, 0.012672 * 7.2836806319891484e+03),
|
||||
( 46.345000, 0.058045 * 1.3549226646722386e+03),
|
||||
( 19.721000, 0.170510 * 3.0376315094739988e+02),
|
||||
( 8.862400, 0.318596 * 7.4924579607137730e+01),
|
||||
( 3.996200, 0.384502 * 1.8590543353806009e+01),
|
||||
( 1.763600, 0.273774 * 4.4423176930919421e+00),
|
||||
( 0.706190, 0.074397 * 8.9541051939952665e-01)]
|
||||
|
||||
print ( "[0][0][26][219] : %25.15e"%(f(a,x,y) * (x[0] - y[0])**2) )
|
||||
print ( "[1][0][26][219] : %25.15e"%(df(a,x,y,1)* (x[0] - y[0]) * (x[1] - y[1]) + 2.*f(a,x,y) * (x[0] - y[0])) )
|
||||
|
||||
print ( "[0][0][26][220] : %25.15e"%(f(a,x,y) * (x[0] - y[0]) * (x[1] - y[1])) )
|
||||
print ( "[1][0][26][220] : %25.15e"%(df(a,x,y,1)* (x[0] - y[0]) * (x[1] - y[1]) + f(a,x,y) * (x[1] - y[1])) )
|
||||
|
||||
print ( "[0][0][26][221] : %25.15e"%(f(a,x,y) * (x[0] - y[0]) * (x[2] - y[2])) )
|
||||
print ( "[1][0][26][221] : %25.15e"%(df(a,x,y,1)* (x[0] - y[0]) * (x[2] - y[2]) + f(a,x,y) * (x[2] - y[2])) )
|
||||
|
||||
print ( "[0][0][26][222] : %25.15e"%(f(a,x,y) * (x[1] - y[1]) * (x[1] - y[1])) )
|
||||
print ( "[1][0][26][222] : %25.15e"%(df(a,x,y,1)* (x[1] - y[1]) * (x[1] - y[1])) )
|
||||
|
||||
print ( "[0][0][26][223] : %25.15e"%(f(a,x,y) * (x[1] - y[1]) * (x[2] - y[2])) )
|
||||
print ( "[1][0][26][223] : %25.15e"%(df(a,x,y,1)* (x[1] - y[1]) * (x[2] - y[2])) )
|
||||
|
||||
print ( "[0][0][26][224] : %25.15e"%(f(a,x,y) * (x[2] - y[2]) * (x[2] - y[2])) )
|
||||
print ( "[1][0][26][224] : %25.15e"%(df(a,x,y,1)* (x[2] - y[2]) * (x[2] - y[2])) )
|
||||
|
||||
#+end_src
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_example
|
||||
[0][0][26][219] : 1.020302912653649e-08
|
||||
[1][0][26][219] : -4.153046808203204e-08
|
||||
[0][0][26][220] : 8.756380857379661e-09
|
||||
[1][0][26][220] : -4.460176677299534e-08
|
||||
[0][0][26][221] : -2.705688401075445e-09
|
||||
[1][0][26][221] : 1.378177639720419e-08
|
||||
[0][0][26][222] : 7.514847283937212e-09
|
||||
[1][0][26][222] : -4.025905373647693e-08
|
||||
[0][0][26][223] : -2.322059246071533e-09
|
||||
[1][0][26][223] : 1.243989457599443e-08
|
||||
[0][0][26][224] : 7.175074806631758e-10
|
||||
[1][0][26][224] : -3.843880138733679e-09
|
||||
#+end_example
|
||||
|
||||
*** TODO Test
|
||||
|
||||
#+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]);
|
||||
|
||||
rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_electron_walk_num (context, walk_num);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
assert(qmckl_electron_provided(context));
|
||||
|
||||
rc = qmckl_set_electron_coord (context, 'N', elec_coord);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
|
||||
double ao_vgl[5][walk_num][elec_num][ao_num];
|
||||
|
||||
rc = qmckl_get_ao_vgl(context, &(ao_vgl[0][0][0][0]));
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
printf("\n");
|
||||
printf(" ao_vgl ao_vgl[0][0][26][219] %25.15e\n", ao_vgl[0][0][26][219]);
|
||||
printf(" ao_vgl ao_vgl[1][0][26][219] %25.15e\n", ao_vgl[1][0][26][219]);
|
||||
printf(" ao_vgl ao_vgl[0][0][26][220] %25.15e\n", ao_vgl[0][0][26][220]);
|
||||
printf(" ao_vgl ao_vgl[1][0][26][220] %25.15e\n", ao_vgl[1][0][26][220]);
|
||||
printf(" ao_vgl ao_vgl[0][0][26][221] %25.15e\n", ao_vgl[0][0][26][221]);
|
||||
printf(" ao_vgl ao_vgl[1][0][26][221] %25.15e\n", ao_vgl[1][0][26][221]);
|
||||
printf(" ao_vgl ao_vgl[0][0][26][222] %25.15e\n", ao_vgl[0][0][26][222]);
|
||||
printf(" ao_vgl ao_vgl[1][0][26][222] %25.15e\n", ao_vgl[1][0][26][222]);
|
||||
printf(" ao_vgl ao_vgl[0][0][26][223] %25.15e\n", ao_vgl[0][0][26][223]);
|
||||
printf(" ao_vgl ao_vgl[1][0][26][223] %25.15e\n", ao_vgl[1][0][26][223]);
|
||||
printf(" ao_vgl ao_vgl[0][0][26][224] %25.15e\n", ao_vgl[0][0][26][224]);
|
||||
printf(" ao_vgl ao_vgl[1][0][26][224] %25.15e\n", ao_vgl[1][0][26][224]);
|
||||
printf("\n");
|
||||
|
||||
assert( fabs(ao_vgl[0][0][26][219] - ( 1.020298798341620e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[1][0][26][219] - ( -4.928035238010602e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[0][0][26][220] - ( 8.756345547784206e-09)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[1][0][26][220] - ( -4.460158690983819e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[0][0][26][221] - ( -2.705677490544664e-09)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[1][0][26][221] - ( 1.378172082017231e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[0][0][26][222] - ( 7.514816980753531e-09)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[1][0][26][222] - ( -4.025889138635182e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[0][0][26][223] - ( -2.322049882502961e-09)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[1][0][26][223] - ( 1.243984441042288e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[0][0][26][224] - ( 7.175045873560788e-10)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[1][0][26][224] - ( -3.843864637762753e-09)) < 1.e-14 );
|
||||
}
|
||||
|
||||
#+end_src
|
||||
|
||||
* End of files :noexport:
|
||||
|
||||
#+begin_src c :tangle (eval h_private_type)
|
||||
|
||||
@ -528,7 +528,7 @@ F 1
|
||||
#define chbrclf_prim_num 297
|
||||
#define chbrclf_ao_num 263
|
||||
|
||||
int64_t chbrclf_basis_nucleus_index[chbrclf_nucl_num] = {0, 14, 23, 27, 53};
|
||||
int64_t chbrclf_basis_nucleus_index[chbrclf_nucl_num] = {0, 14, 23, 37, 53};
|
||||
|
||||
int64_t chbrclf_basis_nucleus_shell_num[chbrclf_nucl_num] = {14, 9, 14, 16, 19};
|
||||
|
||||
|
||||
@ -96,7 +96,6 @@ def parse_table(table):
|
||||
return result
|
||||
#+END_SRC
|
||||
|
||||
|
||||
*** Generates a C header
|
||||
|
||||
#+NAME: generate_c_header
|
||||
@ -129,7 +128,6 @@ return template
|
||||
|
||||
#+END_SRC
|
||||
|
||||
|
||||
*** Generates a C interface to the Fortran function
|
||||
|
||||
#+NAME: generate_c_interface
|
||||
|
||||
Loading…
Reference in New Issue
Block a user