From dfa09dfe66eb6a5a13617f561db813be289c560f Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sat, 14 Dec 2024 02:14:32 +0100 Subject: [PATCH] Updated tests --- org/qmckl_tests.org | 29 +++++++++++++++++------------ 1 file changed, 17 insertions(+), 12 deletions(-) diff --git a/org/qmckl_tests.org b/org/qmckl_tests.org index 1713525..5255d3f 100644 --- a/org/qmckl_tests.org +++ b/org/qmckl_tests.org @@ -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 @@ -1157,7 +1152,7 @@ N2 Nuclear coordinates are stored in atomic units in transposed format. -#+begin_src c +#+begin_src c #define n2_nucl_num ((int64_t) 2) double n2_charge[n2_nucl_num] = { 5., 5.}; @@ -1173,13 +1168,23 @@ double n2_nucl_coord[3][n2_nucl_num] = Electron coordinates are stored in atomic units in normal format. -#+begin_src c +#+begin_src c #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 }, @@ -1198,7 +1203,7 @@ double n2_elec_coord[n2_walk_num][n2_elec_num][3] = { { This test is mainly for the Jastrow factor and was supplied by Ramon Panades Baruetta. -#+begin_src c +#+begin_src c /* Jastrow related */ #define n2_type_nucl_num ((int64_t) 1)