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Fixed bug in mo_dims.

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v1j4y 2021-09-29 18:55:02 +02:00
parent 296a2886ff
commit f557035e28
1 changed files with 13 additions and 7 deletions
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org/qmckl_mo.org
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@ -773,26 +773,32 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
assert (rc == QMCKL_SUCCESS); assert (rc == QMCKL_SUCCESS);
const double * mo_coefficient = &(chbrclf_mo_coef[0]); const double * mo_coefficient = &(chbrclf_mo_coef[0]);
//const int64_t min_num = (((chbrclf_ao_num) < (mo_num)) ? (chbrclf_ao_num) : (mo_num));
//for (int i=0; i<min_num; ++i) {
// mo_coefficient[i][i] = 1.0;
//}
rc = qmckl_set_mo_basis_coefficient(context, mo_coefficient); 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));
double mo_vgl[5][walk_num][elec_num][chbrclf_ao_num]; double mo_vgl[5][walk_num][elec_num][chbrclf_mo_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; // Overlap of MOs
//for (int i=0; i<ao_num; ++i) { //double ovl[mo_num][mo_num];
//for (int i=0; i<mo_num; ++i) {
//for (int j=0; j<mo_num; ++j) {
// ovl[i][j] = 0.0;
//}
//}
//
//for (int iel=0;iel<elec_num;++iel){
//for (int i=0; i<mo_num; ++i) {
//for (int i=0; i<mo_num; ++i) { //for (int i=0; i<mo_num; ++i) {
// mo_coefficient[i][i] = 1.0; // 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]);