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Updated tests

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This commit is contained in:
Anthony Scemama 2024-12-14 02:14:32 +01:00
parent 1e49a62fb3
commit dfa09dfe66
1 changed files with 17 additions and 12 deletions
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org/qmckl_tests.org
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@ -2,9 +2,6 @@
# -*- org-image-actual-width: 300 -*-
To modify the data of the tests, don't modify only this file. You will
need to modify the files that are in the =include/= directory.
* CHBrClF
This test is the all-electron Hartree-Fock wave function of CHClBr,
@ -970,16 +967,14 @@ double chbrclf_basis_prim_factor[chbrclf_prim_num] =
#+end_src
** Molecular orbitals
The file is too large to be included in org-mode.
#+begin_src c
#define chbrclf_mo_num ((int64_t) 224)
double chbrclf_mo_coef[chbrclf_mo_num*chbrclf_ao_num] =
{
... see include/chbrclf.h
... see tests/chbrclf.h
}
#+end_src
#+end_src
** Electron coordinates
@ -1177,9 +1172,19 @@ double n2_nucl_coord[3][n2_nucl_num] =
#define n2_elec_up_num ((int64_t) 5)
#define n2_elec_dn_num ((int64_t) 5)
#define n2_elec_num ((int64_t) 10)
#define n2_walk_num ((int64_t) 1)
#define n2_walk_num ((int64_t) 2)
double n2_elec_coord[n2_walk_num][n2_elec_num][3] = { {
{-0.250655104764153 , 0.503070975550133 , -0.166554344502303},
{-0.587812193472177 , -0.128751981129274 , 0.187773606533075},
{ 1.61335569047166 , -0.615556732874863 , -1.43165470979934 },
{-4.901239896295210E-003 , -1.120440036458986E-002 , 1.99761909330422 },
{ 0.766647499681200 , -0.293515395797937 , 3.66454589201239 },
{-0.127732483187947 , -0.138975497694196 , -8.669850480215846E-002},
{-0.232271834949124 , -1.059321673434182E-002 , -0.504862241464867},
{ 1.09360863531826 , -2.036103063808752E-003 , -2.702796910818986E-002},
{-0.108090166832043 , 0.189161729653261 , 2.15398313919894},
{ 0.397978144318712 , -0.254277292595981 , 2.54553335476344}},{
{-0.250655104764153 , 0.503070975550133 , -0.166554344502303},
{-0.587812193472177 , -0.128751981129274 , 0.187773606533075},
{ 1.61335569047166 , -0.615556732874863 , -1.43165470979934 },