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https://github.com/TREX-CoE/qmckl.git
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120 lines
4.2 KiB
C
120 lines
4.2 KiB
C
#define n2_nucl_num ((int64_t) 2)
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double n2_charge[n2_nucl_num] = { 5., 5.};
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double n2_nucl_coord[3][n2_nucl_num] =
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{ {0.000000, 0.000000 },
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{0.000000, 0.000000 },
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{0.000000, 2.059801 } };
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#define n2_elec_up_num ((int64_t) 5)
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#define n2_elec_dn_num ((int64_t) 5)
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#define n2_elec_num ((int64_t) 10)
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#define n2_walk_num ((int64_t) 2)
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double n2_elec_coord[n2_walk_num][n2_elec_num][3] = { {
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{-0.250655104764153 , 0.503070975550133 , -0.166554344502303},
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{-0.587812193472177 , -0.128751981129274 , 0.187773606533075},
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{ 1.61335569047166 , -0.615556732874863 , -1.43165470979934 },
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{-4.901239896295210E-003 , -1.120440036458986E-002 , 1.99761909330422 },
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{ 0.766647499681200 , -0.293515395797937 , 3.66454589201239 },
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{-0.127732483187947 , -0.138975497694196 , -8.669850480215846E-002},
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{-0.232271834949124 , -1.059321673434182E-002 , -0.504862241464867},
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{ 1.09360863531826 , -2.036103063808752E-003 , -2.702796910818986E-002},
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{-0.108090166832043 , 0.189161729653261 , 2.15398313919894},
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{ 0.397978144318712 , -0.254277292595981 , 2.54553335476344}},{
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{-0.108090166832043 , 0.189161729653261 , 2.15398313919894},
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{ 1.09360863531826 , -2.036103063808752E-003 , -2.702796910818986E-002},
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{-0.232271834949124 , -1.059321673434182E-002 , -0.504862241464867},
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{-0.127732483187947 , -0.138975497694196 , -8.669850480215846E-002},
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{ 0.766647499681200 , -0.293515395797937 , 3.66454589201239 },
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{-4.901239896295210E-003 , -1.120440036458986E-002 , 1.99761909330422 },
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{ 1.61335569047166 , -0.615556732874863 , -1.43165470979934 },
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{-0.587812193472177 , -0.128751981129274 , 0.187773606533075},
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{-0.250655104764153 , 0.503070975550133 , -0.166554344502303},
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{ 0.397978144318712 , -0.254277292595981 , 2.54553335476344}}};
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/* Jastrow related */
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#define n2_type_nucl_num ((int64_t) 1)
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#define n2_aord_num ((int64_t) 5)
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#define n2_bord_num ((int64_t) 5)
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#define n2_cord_num ((int64_t) 5)
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#define n2_dim_c_vec ((int64_t) 23)
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int64_t n2_type_nucl_vector[n2_nucl_num] = {
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0,
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0};
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double n2_a_vector[n2_aord_num + 1][n2_type_nucl_num] = {
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{ 0. },
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{ 0. },
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{-0.380512},
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{-0.157996},
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{-0.031558},
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{ 0.021512}};
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double n2_b_vector[n2_bord_num + 1] = {
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0.5 ,
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0.15366 ,
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0.0672262 ,
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0.02157 ,
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0.0073096 ,
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0.002866 };
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double n2_c_vector[n2_dim_c_vec][n2_type_nucl_num] = {
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{ 5.717020e-01},
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{-5.142530e-01},
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{-5.130430e-01},
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{ 9.486000e-03},
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{-4.205000e-03},
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{ 4.263258e-01},
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{ 8.288150e-02},
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{ 5.118600e-03},
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{-2.997800e-03},
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{-5.270400e-03},
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{-7.500000e-05},
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{-8.301650e-02},
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{ 1.454340e-02},
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{ 5.143510e-02},
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{ 9.250000e-04},
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{-4.099100e-03},
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{ 4.327600e-03},
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{-1.654470e-03},
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{ 2.614000e-03},
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{-1.477000e-03},
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{-1.137000e-03},
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{-4.010475e-02},
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{ 6.106710e-03}};
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double n2_c_vector_full[n2_dim_c_vec][n2_nucl_num] = {
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{ 5.717020e-01, 5.717020e-01},
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{-5.142530e-01, -5.142530e-01},
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{-5.130430e-01, -5.130430e-01},
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{ 9.486000e-03, 9.486000e-03},
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{-4.205000e-03, -4.205000e-03},
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{ 4.263258e-01, 4.263258e-01},
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{ 8.288150e-02, 8.288150e-02},
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{ 5.118600e-03, 5.118600e-03},
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{-2.997800e-03, -2.997800e-03},
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{-5.270400e-03, -5.270400e-03},
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{-7.500000e-05, -7.500000e-05},
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{-8.301650e-02, -8.301650e-02},
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{ 1.454340e-02, 1.454340e-02},
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{ 5.143510e-02, 5.143510e-02},
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{ 9.250000e-04, 9.250000e-04},
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{-4.099100e-03, -4.099100e-03},
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{ 4.327600e-03, 4.327600e-03},
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{-1.654470e-03, -1.654470e-03},
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{ 2.614000e-03, 2.614000e-03},
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{-1.477000e-03, -1.477000e-03},
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{-1.137000e-03, -1.137000e-03},
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{-4.010475e-02, -4.010475e-02},
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{ 6.106710e-03, 6.106710e-03}};
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double n2_lkpm_of_cindex[4][n2_dim_c_vec] = {
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{1, 1, 2, 0, 0, 0, 2, 1, 1, 2, 3, 0, 2, 1, 3, 0, 0, 1, 3, 1, 1, 0, 3},
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{1, 1, 3, 4, 0, 2, 2, 4, 0, 0, 2, 4, 1, 3, 1, 4, 0, 1, 1, 4, 1, 2, 0},
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{4, 1, 0, 0, 4, 2, 1, 4, 5, 0, 2, 3, 5, 0, 0, 3, 5, 1, 3, 2, 5, 0, 1},
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{2, 5, 1, 4, 1, 5, 0, 2, 1, 5, 1, 0, 1, 5, 2, 3, 0, 5, 1, 1, 0, 5, 2}};
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