TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2025-01-03 18:16:28 +01:00
Code Issues Projects Releases Wiki Activity

removed print. #41

Browse Source
This commit is contained in:
v1j4y 2021-10-12 12:59:17 +02:00
parent eff9ed7954
commit 8f550ab106
1 changed files with 0 additions and 55 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

55
org/qmckl_determinant.org
View File

@ -1209,61 +1209,6 @@ double mo_vgl[5][elec_num][chbrclf_mo_num];
rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0])); rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0]));
assert (rc == QMCKL_SUCCESS); assert (rc == QMCKL_SUCCESS);
// Test overlap of MO
//double point_x[10];
//double point_y[10];
//double point_z[10];
//int32_t npoints=10;
//// obtain points
//double dr = 20./(npoints-1);
//double dr3 = dr*dr*dr;
//
//for (int i=0;i<npoints;++i) {
// point_x[i] = -10. + dr*i;
// point_y[i] = -10. + dr*i;
// point_z[i] = -10. + dr*i;
//}
//
//double ovlmo1 = 0.0;
//// Calculate overlap
//for (int i=0;i<npoints;++i) {
// fflush(stdout);
// for (int j=0;j<npoints;++j) {
// printf(" .. ");
// for (int k=0;k<npoints;++k) {
// printf(" . ");
// // Set point
// elec_coord[0] = point_x[i];
// elec_coord[1] = point_y[j];
// elec_coord[2] = point_z[k];
// rc = qmckl_set_electron_coord (context, 'N', elec_coord);
// assert(rc == QMCKL_SUCCESS);
//
// // Calculate value of MO (1st electron)
// 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);
// ovlmo1 += mo_vgl[0][0][0][0]*mo_vgl[0][0][0][0]*dr3;
// }
// }
//}
//printf("OVL MO1 = %10.15f\n",ovlmo1);
printf("\n");
printf(" mo_vgl mo_vgl[0][26][219] %25.15e\n", mo_vgl[0][2][3]);
printf(" mo_vgl mo_vgl[1][26][219] %25.15e\n", mo_vgl[1][2][3]);
printf(" mo_vgl mo_vgl[0][26][220] %25.15e\n", mo_vgl[0][2][3]);
printf(" mo_vgl mo_vgl[1][26][220] %25.15e\n", mo_vgl[1][2][3]);
printf(" mo_vgl mo_vgl[0][26][221] %25.15e\n", mo_vgl[0][2][3]);
printf(" mo_vgl mo_vgl[1][26][221] %25.15e\n", mo_vgl[1][2][3]);
printf(" mo_vgl mo_vgl[0][26][222] %25.15e\n", mo_vgl[0][2][3]);
printf(" mo_vgl mo_vgl[1][26][222] %25.15e\n", mo_vgl[1][2][3]);
printf(" mo_vgl mo_vgl[0][26][223] %25.15e\n", mo_vgl[0][2][3]);
printf(" mo_vgl mo_vgl[1][26][223] %25.15e\n", mo_vgl[1][2][3]);
printf(" mo_vgl mo_vgl[0][26][224] %25.15e\n", mo_vgl[0][2][3]);
printf(" mo_vgl mo_vgl[1][26][224] %25.15e\n", mo_vgl[1][2][3]);
printf("\n");
} }
#+end_src #+end_src