(git:58e3e09)
s_contract_shg.F File Reference

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Modules

module  s_contract_shg
 Routines for calculating the s-integrals and their scalar derivatives with respect to rab2 over solid harmonic Gaussian (SHG) functions + contraction routines for these integrals i) (s|O(r12)|s) where O(r12) is the overlap, coulomb operator etc. ii) (aba) and (abb) s-overlaps.
 

Functions/Subroutines

subroutine, public s_contract_shg::s_overlap_ab (la_max, npgfa, zeta, lb_max, npgfb, zetb, rab, s, calculate_forces)
 calculates the uncontracted, not normalized [s|s] overlap More...
 
subroutine, public s_contract_shg::s_overlap_abb (la_max, npgfa, zeta, lb_max, npgfb, zetb, lcb_max, npgfcb, zetcb, rab, s, calculate_forces)
 calculates [s|ra^n|s] integrals for [aba] and the [s|rb^n|s] integrals for [abb] More...
 
subroutine, public s_contract_shg::s_ra2m_ab (la_max, npgfa, zeta, lb_max, npgfb, zetb, m, rab, s, calculate_forces)
 calculates the uncontracted, not normalized [0a|ra^(2m)|0b] two-center integral, where ra = r-Ra and Ra center of a More...
 
subroutine, public s_contract_shg::s_coulomb_ab (la_max, npgfa, zeta, lb_max, npgfb, zetb, omega, rab, v, calculate_forces)
 calculates the uncontracted, not normalized [s|1/r12|s] two-center coulomb integral More...
 
subroutine, public s_contract_shg::s_verf_ab (la_max, npgfa, zeta, lb_max, npgfb, zetb, omega, rab, v, calculate_forces)
 calculates the uncontracted, not normalized [s|1/erf(omega*r12)/r12|s] two-center integral More...
 
subroutine, public s_contract_shg::s_verfc_ab (la_max, npgfa, zeta, lb_max, npgfb, zetb, omega, rab, v, calculate_forces)
 calculates the uncontracted, not normalized [s|1/erfc(omega*r12)/r12|s] two-center integral More...
 
subroutine, public s_contract_shg::s_vgauss_ab (la_max, npgfa, zeta, lb_max, npgfb, zetb, omega, rab, v, calculate_forces)
 calculates the uncontracted, not normalized [s|exp(-omega*r12**2)/r12|s] two-center integral More...
 
subroutine, public s_contract_shg::s_gauss_ab (la_max, npgfa, zeta, lb_max, npgfb, zetb, omega, rab, v, calculate_forces)
 calculates the uncontracted, not normalized [s|exp(-omega*r12**2)|s] two-center integral More...
 
subroutine, public s_contract_shg::contract_sint_ab_clow (la, npgfa, nshella, scona_shg, lb, npgfb, nshellb, sconb_shg, swork, swork_cont, calculate_forces)
 Contraction and normalization of the [s|O(r12)|s] integrals and their scalar derivatives; this routine is more efficient for uncontracted basis sets (clow), e.g. for ri basis sets. More...
 
subroutine, public s_contract_shg::contract_sint_ab_chigh (npgfa, nshella, scona, npgfb, nshellb, sconb, nds, swork, swork_cont)
 Contraction and normalization of the [s|O(r12)|s] integrals and their scalar derivatives; this routine is more efficient for highly contracted basis sets (chigh) More...
 
subroutine, public s_contract_shg::contract_s_ra2m_ab (npgfa, nshella, scon_ra2m, npgfb, nshellb, sconb, swork, swork_cont, m, nds_max)
 Contraction, normalization and combinatiorial combination of the [0a|(r-Ra)^(2m)|0b] integrals and their scalar derivatives. More...
 
subroutine, public s_contract_shg::contract_s_overlap_abb (la, npgfa, nshella, scona_shg, lb, npgfb, nshellb, lcb, npgfcb, nshellcb, orbb_index, rib_index, sconb_mix, nl_max, nds_max, swork, swork_cont, calculate_forces)
 Contraction and normalization of the (abb) overlap. More...
 
subroutine, public s_contract_shg::contract_s_overlap_aba (la, npgfa, nshella, lb, npgfb, nshellb, sconb_shg, lca, npgfca, nshellca, orba_index, ria_index, scona_mix, nl_max, nds_max, swork, swork_cont, calculate_forces)
 Contraction and normalization of the (aba) overlap. More...