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Allow 0 beta electrons. #32

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v1j4y 2021-09-27 17:18:43 +02:00
parent 8db2c94d67
commit a52d6683cc
3 changed files with 145 additions and 14 deletions
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4
org/qmckl_electron.org
View File

@ -532,11 +532,11 @@ qmckl_set_electron_num(qmckl_context context,
"up_num <= 0");
}
if (down_num <= 0) {
if (down_num < 0) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
"qmckl_set_electron_num",
"down_num <= 0");
"down_num < 0");
}
int32_t mask = 1 << 0;

153
org/qmckl_mo.org
View File

@ -74,7 +74,6 @@ int main() {
#include "qmckl_mo_private_func.h"
#+end_src
* Context
The following arrays are stored in the context:
@ -469,34 +468,34 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, &
do ielec = 1, elec_num
! Value
info_qmckl_dgemm_value = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
ao_vgl(:, ielec, iwalk, 1), size(ao_vgl,1) * 1_8, &
ao_vgl(:, :, iwalk, 1), size(ao_vgl,1) * 1_8, &
coef_normalized,size(coef_normalized,1) * 1_8, &
beta, &
mo_vgl(:,ielec,iwalk,1),size(mo_vgl,1) * 1_8)
mo_vgl(:,:,iwalk,1),size(mo_vgl,1) * 1_8)
! Grad_x
info_qmckl_dgemm_Gx = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
ao_vgl(:, ielec, iwalk, 2), size(ao_vgl,1) * 1_8, &
ao_vgl(:, :, iwalk, 2), size(ao_vgl,1) * 1_8, &
coef_normalized,size(coef_normalized,1) * 1_8, &
beta, &
mo_vgl(:,ielec,iwalk,2),size(mo_vgl,1) * 1_8)
mo_vgl(:,:,iwalk,2),size(mo_vgl,1) * 1_8)
! Grad_y
info_qmckl_dgemm_Gy = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
ao_vgl(:, ielec, iwalk, 3), size(ao_vgl,1) * 1_8, &
ao_vgl(:, :, iwalk, 3), size(ao_vgl,1) * 1_8, &
coef_normalized,size(coef_normalized,1) * 1_8, &
beta, &
mo_vgl(:,ielec,iwalk,3),size(mo_vgl,1) * 1_8)
mo_vgl(:,:,iwalk,3),size(mo_vgl,1) * 1_8)
! Grad_z
info_qmckl_dgemm_Gz = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
ao_vgl(:, ielec, iwalk, 4), size(ao_vgl,1) * 1_8, &
ao_vgl(:, :, iwalk, 4), size(ao_vgl,1) * 1_8, &
coef_normalized,size(coef_normalized,1) * 1_8, &
beta, &
mo_vgl(:,ielec,iwalk,4),size(mo_vgl,1) * 1_8)
mo_vgl(:,:,iwalk,4),size(mo_vgl,1) * 1_8)
! Lapl_z
info_qmckl_dgemm_lap = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
ao_vgl(:, ielec, iwalk, 5), size(ao_vgl,1) * 1_8, &
ao_vgl(:, :, iwalk, 5), size(ao_vgl,1) * 1_8, &
coef_normalized,size(coef_normalized,1) * 1_8, &
beta, &
mo_vgl(:,ielec,iwalk,5),size(mo_vgl,1) * 1_8)
mo_vgl(:,:,iwalk,5),size(mo_vgl,1) * 1_8)
end do
end do
@ -623,6 +622,138 @@ print ( "[4][1][15][14] : %25.15e"% lf(a,x,y))
*** 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]);
const int64_t nucl_num = chbrclf_nucl_num;
const double* nucl_charge = chbrclf_charge;
const double* nucl_coord = &(chbrclf_nucl_coord[0][0]);
rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num);
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);
rc = qmckl_set_nucleus_num (context, nucl_num);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_nucleus_coord (context, 'T', &(nucl_coord[0]));
assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_nucleus_charge(context, nucl_charge);
assert(rc == QMCKL_SUCCESS);
assert(qmckl_nucleus_provided(context));
//const int64_t shell_num = chbrclf_shell_num;
//const int64_t prim_num = chbrclf_prim_num;
//const int64_t ao_num = chbrclf_ao_num;
const int64_t * nucleus_index = &(chbrclf_basis_nucleus_index[0]);
const int64_t * nucleus_shell_num = &(chbrclf_basis_nucleus_shell_num[0]);
const int32_t * shell_ang_mom = &(chbrclf_basis_shell_ang_mom[0]);
const int64_t * shell_prim_num = &(chbrclf_basis_shell_prim_num[0]);
const int64_t * shell_prim_index = &(chbrclf_basis_shell_prim_index[0]);
const double * shell_factor = &(chbrclf_basis_shell_factor[0]);
const double * exponent = &(chbrclf_basis_exponent[0]);
const double * coefficient = &(chbrclf_basis_coefficient[0]);
const double * prim_factor = &(chbrclf_basis_prim_factor[0]);
const double * ao_factor = &(chbrclf_basis_ao_factor[0]);
const char typ = 'G';
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_type (context, typ);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_num (context, chbrclf_shell_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_prim_num (context, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_factor (context, shell_factor);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_exponent (context, exponent);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_coefficient (context, coefficient);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_prim_factor (context, prim_factor);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_ao_basis_ao_num(context, chbrclf_ao_num);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_ao_basis_ao_factor (context, ao_factor);
assert(rc == QMCKL_SUCCESS);
assert(qmckl_ao_basis_provided(context));
double ao_vgl[5][walk_num][elec_num][chbrclf_ao_num];
rc = qmckl_get_ao_vgl(context, &(ao_vgl[0][0][0][0]));
assert (rc == QMCKL_SUCCESS);
rc = qmckl_get_mo_basis_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");
}
#+end_src

2
org/qmckl_tests.org
View File

@ -530,7 +530,7 @@ F 1
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};
int64_t chbrclf_basis_nucleus_shell_num[chbrclf_nucl_num] = {14, 9, 14, 16, 19}; // C, H, F, Cl, Br
int32_t chbrclf_basis_shell_ang_mom[chbrclf_shell_num] =
{0, 0, 0, 0, 0, 1, 1, 1, 1, 2, 2, 2, 3, 3, 0, 0, 0, 0, 1, 1, 1, 2, 2, 0,