TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-22 20:36:01 +01:00
Code Issues Projects Releases Wiki Activity

Fixed bug in mo_dims.

Browse Source
This commit is contained in:
v1j4y 2021-09-29 18:55:02 +02:00
parent 296a2886ff
commit f557035e28
1 changed files with 13 additions and 7 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

20
org/qmckl_mo.org
View File

@ -773,26 +773,32 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
assert (rc == QMCKL_SUCCESS);
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);
assert (rc == QMCKL_SUCCESS);
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]));
assert (rc == QMCKL_SUCCESS);
//double ovl = 0.0;
//for (int i=0; i<ao_num; ++i) {
// Overlap of MOs
//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) {
// mo_coefficient[i][i] = 1.0;
//}
//}
//}
printf("\n");
printf(" mo_vgl mo_vgl[0][0][26][219] %25.15e\n", mo_vgl[0][0][2][3]);