From d3311ec2d95506436f285eaab92c32777cfb11cd Mon Sep 17 00:00:00 2001 From: v1j4y Date: Mon, 27 Sep 2021 22:01:13 +0200 Subject: [PATCH] Testing provide mo. --- org/qmckl_mo.org | 66 ++++++++++++++++++++++++------------------------ 1 file changed, 33 insertions(+), 33 deletions(-) diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index 4c8be42..80139b1 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -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; } @@ -656,7 +656,7 @@ print ( "[4][1][15][14] : %25.15e"% lf(a,x,y)) #+end_src - + *** Test #+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); -//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