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Added reading actual mo coef for testing. #32

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v1j4y 2021-09-29 18:12:41 +02:00
parent 5557187b0d
commit 296a2886ff
1 changed files with 14 additions and 7 deletions
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21
org/qmckl_mo.org
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@ -768,17 +768,17 @@ assert (rc == QMCKL_SUCCESS);
rc = qmckl_set_mo_basis_type(context, typ); rc = qmckl_set_mo_basis_type(context, typ);
assert (rc == QMCKL_SUCCESS); assert (rc == QMCKL_SUCCESS);
const int64_t mo_num = chbrclf_ao_num; const int64_t mo_num = chbrclf_mo_num;
rc = qmckl_set_mo_basis_mo_num(context, mo_num); rc = qmckl_set_mo_basis_mo_num(context, mo_num);
assert (rc == QMCKL_SUCCESS); assert (rc == QMCKL_SUCCESS);
double mo_coefficient[chbrclf_ao_num][mo_num]; const double * mo_coefficient = &(chbrclf_mo_coef[0]);
const int64_t min_num = (((chbrclf_ao_num) < (mo_num)) ? (chbrclf_ao_num) : (mo_num)); //const int64_t min_num = (((chbrclf_ao_num) < (mo_num)) ? (chbrclf_ao_num) : (mo_num));
for (int i=0; i<min_num; ++i) { //for (int i=0; i<min_num; ++i) {
mo_coefficient[i][i] = 1.0; // mo_coefficient[i][i] = 1.0;
} //}
rc = qmckl_set_mo_basis_coefficient(context, &(mo_coefficient[0][0])); rc = qmckl_set_mo_basis_coefficient(context, mo_coefficient);
assert (rc == QMCKL_SUCCESS); assert (rc == QMCKL_SUCCESS);
assert(qmckl_mo_basis_provided(context)); assert(qmckl_mo_basis_provided(context));
@ -787,6 +787,13 @@ double mo_vgl[5][walk_num][elec_num][chbrclf_ao_num];
rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0][0])); rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0][0]));
assert (rc == QMCKL_SUCCESS); assert (rc == QMCKL_SUCCESS);
//double ovl = 0.0;
//for (int i=0; i<ao_num; ++i) {
//for (int i=0; i<mo_num; ++i) {
// mo_coefficient[i][i] = 1.0;
//}
//}
printf("\n"); printf("\n");
printf(" mo_vgl mo_vgl[0][0][26][219] %25.15e\n", mo_vgl[0][0][2][3]); printf(" mo_vgl mo_vgl[0][0][26][219] %25.15e\n", mo_vgl[0][0][2][3]);
printf(" mo_vgl mo_vgl[1][0][26][219] %25.15e\n", mo_vgl[1][0][2][3]); printf(" mo_vgl mo_vgl[1][0][26][219] %25.15e\n", mo_vgl[1][0][2][3]);