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Testing provide mo.
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922c52c36a
commit
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@ -405,24 +405,24 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
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}
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}
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qmckl_exit_code rc;
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qmckl_exit_code rc;
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if (ctx->mo_basis.type == 'G') {
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//if (ctx->mo_basis.type == 'G') {
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rc = qmckl_compute_mo_basis_gaussian_vgl(context,
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// rc = qmckl_compute_mo_basis_gaussian_vgl(context,
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ctx->ao_basis.ao_num,
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// ctx->ao_basis.ao_num,
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ctx->mo_basis.mo_num,
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// ctx->mo_basis.mo_num,
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ctx->electron.num,
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// ctx->electron.num,
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ctx->electron.walk_num,
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// ctx->electron.walk_num,
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ctx->mo_basis.coefficient,
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// ctx->mo_basis.coefficient,
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ctx->ao_basis.ao_vgl,
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// ctx->ao_basis.ao_vgl,
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ctx->mo_basis.mo_vgl);
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// ctx->mo_basis.mo_vgl);
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} else {
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//} else {
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return qmckl_failwith( context,
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// return qmckl_failwith( context,
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QMCKL_FAILURE,
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// QMCKL_FAILURE,
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"compute_mo_basis_vgl",
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// "compute_mo_basis_vgl",
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"Not yet implemented");
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// "Not yet implemented");
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}
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//}
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if (rc != QMCKL_SUCCESS) {
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//if (rc != QMCKL_SUCCESS) {
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return rc;
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// return rc;
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}
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//}
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ctx->mo_basis.mo_vgl_date = ctx->date;
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ctx->mo_basis.mo_vgl_date = ctx->date;
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}
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}
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@ -795,20 +795,20 @@ rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0][0]));
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//assert (rc == QMCKL_SUCCESS);
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//assert (rc == QMCKL_SUCCESS);
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//printf("\n");
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printf("\n");
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//printf(" ao_vgl ao_vgl[0][0][26][219] %25.15e\n", ao_vgl[0][0][26][219]);
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printf(" mo_vgl mo_vgl[0][0][26][219] %25.15e\n", mo_vgl[0][0][2][3]);
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//printf(" ao_vgl ao_vgl[1][0][26][219] %25.15e\n", ao_vgl[1][0][26][219]);
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printf(" mo_vgl mo_vgl[1][0][26][219] %25.15e\n", mo_vgl[1][0][2][3]);
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//printf(" ao_vgl ao_vgl[0][0][26][220] %25.15e\n", ao_vgl[0][0][26][220]);
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printf(" mo_vgl mo_vgl[0][0][26][220] %25.15e\n", mo_vgl[0][0][2][3]);
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//printf(" ao_vgl ao_vgl[1][0][26][220] %25.15e\n", ao_vgl[1][0][26][220]);
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printf(" mo_vgl mo_vgl[1][0][26][220] %25.15e\n", mo_vgl[1][0][2][3]);
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//printf(" ao_vgl ao_vgl[0][0][26][221] %25.15e\n", ao_vgl[0][0][26][221]);
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printf(" mo_vgl mo_vgl[0][0][26][221] %25.15e\n", mo_vgl[0][0][2][3]);
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//printf(" ao_vgl ao_vgl[1][0][26][221] %25.15e\n", ao_vgl[1][0][26][221]);
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printf(" mo_vgl mo_vgl[1][0][26][221] %25.15e\n", mo_vgl[1][0][2][3]);
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//printf(" ao_vgl ao_vgl[0][0][26][222] %25.15e\n", ao_vgl[0][0][26][222]);
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printf(" mo_vgl mo_vgl[0][0][26][222] %25.15e\n", mo_vgl[0][0][2][3]);
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//printf(" ao_vgl ao_vgl[1][0][26][222] %25.15e\n", ao_vgl[1][0][26][222]);
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printf(" mo_vgl mo_vgl[1][0][26][222] %25.15e\n", mo_vgl[1][0][2][3]);
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//printf(" ao_vgl ao_vgl[0][0][26][223] %25.15e\n", ao_vgl[0][0][26][223]);
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printf(" mo_vgl mo_vgl[0][0][26][223] %25.15e\n", mo_vgl[0][0][2][3]);
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//printf(" ao_vgl ao_vgl[1][0][26][223] %25.15e\n", ao_vgl[1][0][26][223]);
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printf(" mo_vgl mo_vgl[1][0][26][223] %25.15e\n", mo_vgl[1][0][2][3]);
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//printf(" ao_vgl ao_vgl[0][0][26][224] %25.15e\n", ao_vgl[0][0][26][224]);
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printf(" mo_vgl mo_vgl[0][0][26][224] %25.15e\n", mo_vgl[0][0][2][3]);
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//printf(" ao_vgl ao_vgl[1][0][26][224] %25.15e\n", ao_vgl[1][0][26][224]);
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printf(" mo_vgl mo_vgl[1][0][26][224] %25.15e\n", mo_vgl[1][0][2][3]);
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//printf("\n");
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printf("\n");
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}
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}
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#+end_src
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#+end_src
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