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Searched refs:Z_AC (Results 1 – 16 of 16) sorted by relevance

/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/ecp/
H A Decp_gradient.F206 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 …]
H A Decp_hessian.F247 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 …]
H A Decp_integral.F119 & 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,
H A Decp_local2_k.F19 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
H A Decp_local1.F5 & 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,
H A Decp_int1.F5 & 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,
H A Decp_local2.F5 & 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)
H A Decp_int2.F5 & 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,
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/ecp/
H A Decp_gradient.F206 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 …]
H A Decp_hessian.F247 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 …]
H A Decp_integral.F119 & 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,
H A Decp_local2_k.F19 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
H A Decp_local1.F5 & 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,
H A Decp_int1.F5 & 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,
H A Decp_local2.F5 & 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)
H A Decp_int2.F5 & 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,