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Testing provide mo.

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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
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66
org/qmckl_mo.org
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@ -405,24 +405,24 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
} }
qmckl_exit_code rc; qmckl_exit_code rc;
if (ctx->mo_basis.type == 'G') { //if (ctx->mo_basis.type == 'G') {
rc = qmckl_compute_mo_basis_gaussian_vgl(context, // rc = qmckl_compute_mo_basis_gaussian_vgl(context,
ctx->ao_basis.ao_num, // ctx->ao_basis.ao_num,
ctx->mo_basis.mo_num, // ctx->mo_basis.mo_num,
ctx->electron.num, // ctx->electron.num,
ctx->electron.walk_num, // ctx->electron.walk_num,
ctx->mo_basis.coefficient, // ctx->mo_basis.coefficient,
ctx->ao_basis.ao_vgl, // ctx->ao_basis.ao_vgl,
ctx->mo_basis.mo_vgl); // ctx->mo_basis.mo_vgl);
} else { //} else {
return qmckl_failwith( context, // return qmckl_failwith( context,
QMCKL_FAILURE, // QMCKL_FAILURE,
"compute_mo_basis_vgl", // "compute_mo_basis_vgl",
"Not yet implemented"); // "Not yet implemented");
} //}
if (rc != QMCKL_SUCCESS) { //if (rc != QMCKL_SUCCESS) {
return rc; // return rc;
} //}
ctx->mo_basis.mo_vgl_date = ctx->date; ctx->mo_basis.mo_vgl_date = ctx->date;
} }
@ -656,7 +656,7 @@ print ( "[4][1][15][14] : %25.15e"% lf(a,x,y))
#+end_src #+end_src
*** Test *** Test
#+begin_src c :tangle (eval c_test) :exports none #+begin_src c :tangle (eval c_test) :exports none
@ -795,20 +795,20 @@ rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0][0]));
//assert (rc == QMCKL_SUCCESS); //assert (rc == QMCKL_SUCCESS);
//printf("\n"); printf("\n");
//printf(" ao_vgl ao_vgl[0][0][26][219] %25.15e\n", ao_vgl[0][0][26][219]); printf(" mo_vgl mo_vgl[0][0][26][219] %25.15e\n", mo_vgl[0][0][2][3]);
//printf(" ao_vgl ao_vgl[1][0][26][219] %25.15e\n", ao_vgl[1][0][26][219]); printf(" mo_vgl mo_vgl[1][0][26][219] %25.15e\n", mo_vgl[1][0][2][3]);
//printf(" ao_vgl ao_vgl[0][0][26][220] %25.15e\n", ao_vgl[0][0][26][220]); printf(" mo_vgl mo_vgl[0][0][26][220] %25.15e\n", mo_vgl[0][0][2][3]);
//printf(" ao_vgl ao_vgl[1][0][26][220] %25.15e\n", ao_vgl[1][0][26][220]); printf(" mo_vgl mo_vgl[1][0][26][220] %25.15e\n", mo_vgl[1][0][2][3]);
//printf(" ao_vgl ao_vgl[0][0][26][221] %25.15e\n", ao_vgl[0][0][26][221]); printf(" mo_vgl mo_vgl[0][0][26][221] %25.15e\n", mo_vgl[0][0][2][3]);
//printf(" ao_vgl ao_vgl[1][0][26][221] %25.15e\n", ao_vgl[1][0][26][221]); printf(" mo_vgl mo_vgl[1][0][26][221] %25.15e\n", mo_vgl[1][0][2][3]);
//printf(" ao_vgl ao_vgl[0][0][26][222] %25.15e\n", ao_vgl[0][0][26][222]); printf(" mo_vgl mo_vgl[0][0][26][222] %25.15e\n", mo_vgl[0][0][2][3]);
//printf(" ao_vgl ao_vgl[1][0][26][222] %25.15e\n", ao_vgl[1][0][26][222]); printf(" mo_vgl mo_vgl[1][0][26][222] %25.15e\n", mo_vgl[1][0][2][3]);
//printf(" ao_vgl ao_vgl[0][0][26][223] %25.15e\n", ao_vgl[0][0][26][223]); printf(" mo_vgl mo_vgl[0][0][26][223] %25.15e\n", mo_vgl[0][0][2][3]);
//printf(" ao_vgl ao_vgl[1][0][26][223] %25.15e\n", ao_vgl[1][0][26][223]); printf(" mo_vgl mo_vgl[1][0][26][223] %25.15e\n", mo_vgl[1][0][2][3]);
//printf(" ao_vgl ao_vgl[0][0][26][224] %25.15e\n", ao_vgl[0][0][26][224]); printf(" mo_vgl mo_vgl[0][0][26][224] %25.15e\n", mo_vgl[0][0][2][3]);
//printf(" ao_vgl ao_vgl[1][0][26][224] %25.15e\n", ao_vgl[1][0][26][224]); printf(" mo_vgl mo_vgl[1][0][26][224] %25.15e\n", mo_vgl[1][0][2][3]);
//printf("\n"); printf("\n");
} }
#+end_src #+end_src