diff --git a/tests/n2.h b/tests/n2.h deleted file mode 100644 index 86370e5..0000000 --- a/tests/n2.h +++ /dev/null @@ -1,109 +0,0 @@ -#define n2_nucl_num ((int64_t) 2) - -double n2_charge[n2_nucl_num] = { 5., 5.}; - -double n2_nucl_coord[3][n2_nucl_num] = -{ {0.000000, 0.000000 }, - {0.000000, 0.000000 }, - {0.000000, 2.059801 } }; - -#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) - -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}}}; - -/* Jastrow related */ - -#define n2_type_nucl_num ((int64_t) 1) -#define n2_aord_num ((int64_t) 5) -#define n2_bord_num ((int64_t) 5) -#define n2_cord_num ((int64_t) 23) -#define n2_dim_cord_vec ((int64_t) 23) - -int64_t n2_type_nucl_vector[n2_nucl_num] = { - 1, - 1}; - -double n2_aord_vector[n2_aord_num + 1][n2_type_nucl_num] = { - { 0. }, - { 0. }, - {-0.380512}, - {-0.157996}, - {-0.031558}, - { 0.021512}}; - -double n2_bord_vector[n2_bord_num + 1] = { - 0.5 , - 0.15366 , - 0.0672262 , - 0.02157 , - 0.0073096 , - 0.002866 }; - -double n2_cord_vector[n2_cord_num][n2_type_nucl_num] = { - { 5.717020e-01}, - {-5.142530e-01}, - {-5.130430e-01}, - { 9.486000e-03}, - {-4.205000e-03}, - { 4.263258e-01}, - { 8.288150e-02}, - { 5.118600e-03}, - {-2.997800e-03}, - {-5.270400e-03}, - {-7.500000e-05}, - {-8.301650e-02}, - { 1.454340e-02}, - { 5.143510e-02}, - { 9.250000e-04}, - {-4.099100e-03}, - { 4.327600e-03}, - {-1.654470e-03}, - { 2.614000e-03}, - {-1.477000e-03}, - {-1.137000e-03}, - {-4.010475e-02}, - { 6.106710e-03}}; - -double n2_cord_vector_full[n2_dim_cord_vec][n2_nucl_num] = { - { 5.717020e-01, 5.717020e-01}, - {-5.142530e-01, -5.142530e-01}, - {-5.130430e-01, -5.130430e-01}, - { 9.486000e-03, 9.486000e-03}, - {-4.205000e-03, -4.205000e-03}, - { 4.263258e-01, 4.263258e-01}, - { 8.288150e-02, 8.288150e-02}, - { 5.118600e-03, 5.118600e-03}, - {-2.997800e-03, -2.997800e-03}, - {-5.270400e-03, -5.270400e-03}, - {-7.500000e-05, -7.500000e-05}, - {-8.301650e-02, -8.301650e-02}, - { 1.454340e-02, 1.454340e-02}, - { 5.143510e-02, 5.143510e-02}, - { 9.250000e-04, 9.250000e-04}, - {-4.099100e-03, -4.099100e-03}, - { 4.327600e-03, 4.327600e-03}, - {-1.654470e-03, -1.654470e-03}, - { 2.614000e-03, 2.614000e-03}, - {-1.477000e-03, -1.477000e-03}, - {-1.137000e-03, -1.137000e-03}, - {-4.010475e-02, -4.010475e-02}, - { 6.106710e-03, 6.106710e-03}}; - -double n2_lkpm_of_cindex[4][n2_dim_cord_vec] = { - {1, 1, 2, 0, 0, 0, 2, 1, 1, 2, 3, 0, 2, 1, 3, 0, 0, 1, 3, 1, 1, 0, 3}, - {1, 1, 3, 4, 0, 2, 2, 4, 0, 0, 2, 4, 1, 3, 1, 4, 0, 1, 1, 4, 1, 2, 0}, - {4, 1, 0, 0, 4, 2, 1, 4, 5, 0, 2, 3, 5, 0, 0, 3, 5, 1, 3, 2, 5, 0, 1}, - {2, 5, 1, 4, 1, 5, 0, 2, 1, 5, 1, 0, 1, 5, 2, 3, 0, 5, 1, 1, 0, 5, 2}};