TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-23 04:44:03 +01:00
Code Issues Projects Releases Wiki Activity

Testing provide mo.

Browse Source
This commit is contained in:
v1j4y 2021-09-27 22:01:13 +02:00
parent 922c52c36a
commit d3311ec2d9
1 changed files with 33 additions and 33 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

64
org/qmckl_mo.org
View File

@ -405,24 +405,24 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
}
qmckl_exit_code rc;
if (ctx->mo_basis.type == 'G') {
rc = qmckl_compute_mo_basis_gaussian_vgl(context,
ctx->ao_basis.ao_num,
ctx->mo_basis.mo_num,
ctx->electron.num,
ctx->electron.walk_num,
ctx->mo_basis.coefficient,
ctx->ao_basis.ao_vgl,
ctx->mo_basis.mo_vgl);
} else {
return qmckl_failwith( context,
QMCKL_FAILURE,
"compute_mo_basis_vgl",
"Not yet implemented");
}
if (rc != QMCKL_SUCCESS) {
return rc;
}
//if (ctx->mo_basis.type == 'G') {
// rc = qmckl_compute_mo_basis_gaussian_vgl(context,
// ctx->ao_basis.ao_num,
// ctx->mo_basis.mo_num,
// ctx->electron.num,
// ctx->electron.walk_num,
// ctx->mo_basis.coefficient,
// ctx->ao_basis.ao_vgl,
// ctx->mo_basis.mo_vgl);
//} else {
// return qmckl_failwith( context,
// QMCKL_FAILURE,
// "compute_mo_basis_vgl",
// "Not yet implemented");
//}
//if (rc != QMCKL_SUCCESS) {
// return rc;
//}
ctx->mo_basis.mo_vgl_date = ctx->date;
}
@ -795,20 +795,20 @@ rc = qmckl_get_mo_basis_vgl(context, &(mo_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");
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[1][0][26][219] %25.15e\n", mo_vgl[1][0][2][3]);
printf(" mo_vgl mo_vgl[0][0][26][220] %25.15e\n", mo_vgl[0][0][2][3]);
printf(" mo_vgl mo_vgl[1][0][26][220] %25.15e\n", mo_vgl[1][0][2][3]);
printf(" mo_vgl mo_vgl[0][0][26][221] %25.15e\n", mo_vgl[0][0][2][3]);
printf(" mo_vgl mo_vgl[1][0][26][221] %25.15e\n", mo_vgl[1][0][2][3]);
printf(" mo_vgl mo_vgl[0][0][26][222] %25.15e\n", mo_vgl[0][0][2][3]);
printf(" mo_vgl mo_vgl[1][0][26][222] %25.15e\n", mo_vgl[1][0][2][3]);
printf(" mo_vgl mo_vgl[0][0][26][223] %25.15e\n", mo_vgl[0][0][2][3]);
printf(" mo_vgl mo_vgl[1][0][26][223] %25.15e\n", mo_vgl[1][0][2][3]);
printf(" mo_vgl mo_vgl[0][0][26][224] %25.15e\n", mo_vgl[0][0][2][3]);
printf(" mo_vgl mo_vgl[1][0][26][224] %25.15e\n", mo_vgl[1][0][2][3]);
printf("\n");
}
#+end_src