/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/ecp/ |
H A D | ecp_gradient.F | 206 Z_AC = xyz_C(3,i)-xyz_A(3) 214 & X_AC,Y_AC,Z_AC 243 & R_AC,X_AC,Y_AC,Z_AC,l_A, 255 & R_AC,X_AC,Y_AC,Z_AC,l_A, 268 & R_AC,X_AC,Y_AC,Z_AC,l_A, 280 & R_AC,X_AC,Y_AC,Z_AC,l_A, 298 & R_AC,X_AC,Y_AC,Z_AC,l_A, 310 & R_AC,X_AC,Y_AC,Z_AC,l_A, 323 & R_AC,X_AC,Y_AC,Z_AC,l_A, 335 & R_AC,X_AC,Y_AC,Z_AC,l_A, [all …]
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H A D | ecp_hessian.F | 247 Z_AC = xyz_C(3,i)-xyz_A(3) 255 & X_AC,Y_AC,Z_AC 296 & R_AC,X_AC,Y_AC,Z_AC,l_A, 307 & R_AC,X_AC,Y_AC,Z_AC,l_A, 319 & R_AC,X_AC,Y_AC,Z_AC,l_A, 330 & R_AC,X_AC,Y_AC,Z_AC,l_A, 346 & R_AC,X_AC,Y_AC,Z_AC,l_A, 357 & R_AC,X_AC,Y_AC,Z_AC,l_A, 369 & R_AC,X_AC,Y_AC,Z_AC,l_A, 380 & R_AC,X_AC,Y_AC,Z_AC,l_A, [all …]
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H A D | ecp_integral.F | 119 & X_AC,Y_AC,Z_AC,R_AC,X_BC,Y_BC,Z_BC,R_BC, 207 Z_AC = xyz_C(3,i)-xyz_A(3) 208 R_AC = sqrt(X_AC**2+Y_AC**2+Z_AC**2) 215 & X_AC,Y_AC,Z_AC 279 & R_AC,X_AC,Y_AC,Z_AC,l_A,n_prim_A,n_cont_A,coef_A,zeta_A, 292 & R_AC,X_AC,Y_AC,Z_AC,l_A,n_prim_A,n_cont_A,coef_A,zeta_A, 307 & R_AC,X_AC,Y_AC,Z_AC,l_A,n_prim_A,n_cont_A,coef_A,zeta_A, 320 & R_AC,X_AC,Y_AC,Z_AC,l_A,n_prim_A,n_cont_A,coef_A,zeta_A, 337 & R_AC,X_AC,Y_AC,Z_AC,l_A,n_prim_A,n_cont_A,coef_A,zeta_A, 350 & R_AC,X_AC,Y_AC,Z_AC,l_A,n_prim_A,n_cont_A,coef_A,zeta_A,
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H A D | ecp_local2_k.F | 19 Rsq = (X_AC-X_BC)**2+(Y_AC-Y_BC)**2+(Z_AC-Z_BC)**2 27 zpc(i) = (Z_AC*zeta_a(i_a)+Z_BC*zeta_b(i_b))/ab_in
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H A D | ecp_local1.F | 5 & R_AC,X_AC,Y_AC,Z_AC,l_a,n_prim_a,n_cont_a,coef_a,zeta_a, argument 84 & R_AC,X_AC,Y_AC,Z_AC,R_BC,X_BC,Y_BC,Z_BC, local 154 & write (LuOut,*) 'X_AC,Y_AC,Z_AC',X_AC,Y_AC,Z_AC 155 call ecp_cart_xpd (l_a,n_na,n_all_a,X_AC,Y_AC,Z_AC, 163 call ecp_sph_tens (l_sa,n_nsa,n_ta,R_AC,X_AC,Y_AC,Z_AC,
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H A D | ecp_int1.F | 5 & R_AC,X_AC,Y_AC,Z_AC,l_a,n_prim_a,n_cont_a,coef_a,zeta_a, argument 98 & R_AC,X_AC,Y_AC,Z_AC,R_BC,X_BC,Y_BC,Z_BC, local 173 & write (LuOut,*) 'X_AC,Y_AC,Z_AC',X_AC,Y_AC,Z_AC 174 call ecp_cart_xpd (l_a,n_na,n_all_a,X_AC,Y_AC,Z_AC, 182 call ecp_sph_tens (l_sa,n_nsa,n_ta,R_AC,X_AC,Y_AC,Z_AC,
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H A D | ecp_local2.F | 5 & R_AC,X_AC,Y_AC,Z_AC,l_a,n_prim_a,n_cont_a,coef_a,zeta_a, argument 85 & R_AC,X_AC,Y_AC,Z_AC,R_BC,X_BC,Y_BC,Z_BC, local 218 Rsq = (X_AC-X_BC)**2+(Y_AC-Y_BC)**2+(Z_AC-Z_BC)**2 226 tmp(i_zpc+i) = (Z_AC*zeta_a(i_a)+Z_BC*zeta_b(i_b))/ab 343 Z_AP = Z_AC-tmp(i_zpc+i)
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H A D | ecp_int2.F | 5 & R_AC,X_AC,Y_AC,Z_AC,l_a,n_prim_a,n_cont_a,coef_a,zeta_a, argument 99 & R_AC,X_AC,Y_AC,Z_AC,R_BC,X_BC,Y_BC,Z_BC, local 165 call ecp_cart_xpd (l_a,n_na,n_all_a,X_AC,Y_AC,Z_AC, 185 call ecp_sph_tens (l_sa,n_nsa,n_ta,R_AC,X_AC,Y_AC,Z_AC,
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/ecp/ |
H A D | ecp_gradient.F | 206 Z_AC = xyz_C(3,i)-xyz_A(3) 214 & X_AC,Y_AC,Z_AC 243 & R_AC,X_AC,Y_AC,Z_AC,l_A, 255 & R_AC,X_AC,Y_AC,Z_AC,l_A, 268 & R_AC,X_AC,Y_AC,Z_AC,l_A, 280 & R_AC,X_AC,Y_AC,Z_AC,l_A, 298 & R_AC,X_AC,Y_AC,Z_AC,l_A, 310 & R_AC,X_AC,Y_AC,Z_AC,l_A, 323 & R_AC,X_AC,Y_AC,Z_AC,l_A, 335 & R_AC,X_AC,Y_AC,Z_AC,l_A, [all …]
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H A D | ecp_hessian.F | 247 Z_AC = xyz_C(3,i)-xyz_A(3) 255 & X_AC,Y_AC,Z_AC 296 & R_AC,X_AC,Y_AC,Z_AC,l_A, 307 & R_AC,X_AC,Y_AC,Z_AC,l_A, 319 & R_AC,X_AC,Y_AC,Z_AC,l_A, 330 & R_AC,X_AC,Y_AC,Z_AC,l_A, 346 & R_AC,X_AC,Y_AC,Z_AC,l_A, 357 & R_AC,X_AC,Y_AC,Z_AC,l_A, 369 & R_AC,X_AC,Y_AC,Z_AC,l_A, 380 & R_AC,X_AC,Y_AC,Z_AC,l_A, [all …]
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H A D | ecp_integral.F | 119 & X_AC,Y_AC,Z_AC,R_AC,X_BC,Y_BC,Z_BC,R_BC, 207 Z_AC = xyz_C(3,i)-xyz_A(3) 208 R_AC = sqrt(X_AC**2+Y_AC**2+Z_AC**2) 215 & X_AC,Y_AC,Z_AC 279 & R_AC,X_AC,Y_AC,Z_AC,l_A,n_prim_A,n_cont_A,coef_A,zeta_A, 292 & R_AC,X_AC,Y_AC,Z_AC,l_A,n_prim_A,n_cont_A,coef_A,zeta_A, 307 & R_AC,X_AC,Y_AC,Z_AC,l_A,n_prim_A,n_cont_A,coef_A,zeta_A, 320 & R_AC,X_AC,Y_AC,Z_AC,l_A,n_prim_A,n_cont_A,coef_A,zeta_A, 337 & R_AC,X_AC,Y_AC,Z_AC,l_A,n_prim_A,n_cont_A,coef_A,zeta_A, 350 & R_AC,X_AC,Y_AC,Z_AC,l_A,n_prim_A,n_cont_A,coef_A,zeta_A,
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H A D | ecp_local2_k.F | 19 Rsq = (X_AC-X_BC)**2+(Y_AC-Y_BC)**2+(Z_AC-Z_BC)**2 27 zpc(i) = (Z_AC*zeta_a(i_a)+Z_BC*zeta_b(i_b))/ab_in
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H A D | ecp_local1.F | 5 & R_AC,X_AC,Y_AC,Z_AC,l_a,n_prim_a,n_cont_a,coef_a,zeta_a, 84 & R_AC,X_AC,Y_AC,Z_AC,R_BC,X_BC,Y_BC,Z_BC, 154 & write (LuOut,*) 'X_AC,Y_AC,Z_AC',X_AC,Y_AC,Z_AC 155 call ecp_cart_xpd (l_a,n_na,n_all_a,X_AC,Y_AC,Z_AC, 163 call ecp_sph_tens (l_sa,n_nsa,n_ta,R_AC,X_AC,Y_AC,Z_AC,
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H A D | ecp_int1.F | 5 & R_AC,X_AC,Y_AC,Z_AC,l_a,n_prim_a,n_cont_a,coef_a,zeta_a, 98 & R_AC,X_AC,Y_AC,Z_AC,R_BC,X_BC,Y_BC,Z_BC, 173 & write (LuOut,*) 'X_AC,Y_AC,Z_AC',X_AC,Y_AC,Z_AC 174 call ecp_cart_xpd (l_a,n_na,n_all_a,X_AC,Y_AC,Z_AC, 182 call ecp_sph_tens (l_sa,n_nsa,n_ta,R_AC,X_AC,Y_AC,Z_AC,
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H A D | ecp_local2.F | 5 & R_AC,X_AC,Y_AC,Z_AC,l_a,n_prim_a,n_cont_a,coef_a,zeta_a, 85 & R_AC,X_AC,Y_AC,Z_AC,R_BC,X_BC,Y_BC,Z_BC, 218 Rsq = (X_AC-X_BC)**2+(Y_AC-Y_BC)**2+(Z_AC-Z_BC)**2 226 tmp(i_zpc+i) = (Z_AC*zeta_a(i_a)+Z_BC*zeta_b(i_b))/ab 343 Z_AP = Z_AC-tmp(i_zpc+i)
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H A D | ecp_int2.F | 5 & R_AC,X_AC,Y_AC,Z_AC,l_a,n_prim_a,n_cont_a,coef_a,zeta_a, 99 & R_AC,X_AC,Y_AC,Z_AC,R_BC,X_BC,Y_BC,Z_BC, 165 call ecp_cart_xpd (l_a,n_na,n_all_a,X_AC,Y_AC,Z_AC, 185 call ecp_sph_tens (l_sa,n_nsa,n_ta,R_AC,X_AC,Y_AC,Z_AC,
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