(git:0de0cc2)
generic_shg_integrals.F File Reference

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Modules

module  generic_shg_integrals
 Calculation of contracted, spherical Gaussian integrals using the solid harmonic Gaussian (SHG) integral scheme. Routines for the following two-center integrals: i) (a|O(r12)|b) where O(r12) is the overlap, coulomb operator etc. ii) (aba) and (abb) s-overlaps.
 

Functions/Subroutines

subroutine, public generic_shg_integrals::int_operators_r12_ab_shg (r12_operator, vab, dvab, rab, fba, fbb, scona_shg, sconb_shg, omega, calculate_forces)
 Calcululates the two-center integrals of the type (a|O(r12)|b) using the SHG scheme. More...
 
subroutine, public generic_shg_integrals::int_overlap_ab_shg (vab, dvab, rab, fba, fbb, scona_shg, sconb_shg, calculate_forces)
 calculate overlap integrals (a,b) More...
 
subroutine, public generic_shg_integrals::int_ra2m_ab_shg (vab, dvab, rab, fba, fbb, scon_ra2m, sconb_shg, m, calculate_forces)
 Calcululates the two-center integrals of the type (a|(r-Ra)^(2m)|b) using the SHG scheme. More...
 
subroutine, public generic_shg_integrals::int_overlap_aba_shg (saba, dsaba, rab, oba, obb, fba, scon_obb, scona_mix, oba_index, fba_index, cg_coeff, cg_none0_list, ncg_none0, calculate_forces)
 calculate integrals (a,b,fa) More...
 
subroutine, public generic_shg_integrals::int_overlap_abb_shg (sabb, dsabb, rab, oba, obb, fbb, scon_oba, sconb_mix, obb_index, fbb_index, cg_coeff, cg_none0_list, ncg_none0, calculate_forces)
 calculate integrals (a,b,fb) More...
 
subroutine, public generic_shg_integrals::int_overlap_ab_shg_low (sab, dsab, rab, fba, fbb, scona_shg, sconb_shg, Waux_mat, dWaux_mat, calculate_ints, calculate_forces, contraction_high)
 calculate overlap integrals (a,b); requires angular-dependent part as input More...
 
subroutine, public generic_shg_integrals::int_ra2m_ab_shg_low (vab, dvab, rab, fba, fbb, sconb_shg, scon_ra2m, m, Waux_mat, dWaux_mat, calculate_forces)
 calculate integrals (a|ra^2m)|b); requires angular-dependent part as input More...
 
subroutine, public generic_shg_integrals::int_overlap_abb_shg_low (abbint, dabbint, rab, oba, obb, fbb, scon_oba, sconb_mix, obb_index, fbb_index, cg_coeff, cg_none0_list, ncg_none0, Waux_mat, dWaux_mat, calculate_ints, calculate_forces)
 calculate integrals (a,b,fb); requires angular-dependent part as input More...
 
subroutine, public generic_shg_integrals::get_abb_same_kind (abbint, dabbint, abaint, dabdaint, rab, oba, fba, calculate_ints, calculate_forces)
 obtain integrals (a,b,fb) by symmetry relations from (a,b,fa) if basis sets at a and b are of the same kind, i.e. a and b are same atom type More...
 
subroutine, public generic_shg_integrals::int_overlap_aba_shg_low (abaint, dabdaint, rab, oba, obb, fba, scon_obb, scona_mix, oba_index, fba_index, cg_coeff, cg_none0_list, ncg_none0, Waux_mat, dWaux_mat, calculate_ints, calculate_forces)
 calculate integrals (a,b,fa); requires angular-dependent part as input More...
 
subroutine, public generic_shg_integrals::lri_precalc_angular_shg_part (oba, obb, fba, fbb, rab, Waux_mat, dWaux_mat, calculate_forces)
 precalculates the angular part of the SHG integrals for the matrices (fa,fb), (a,b), (a,b,fa) and (b,fb,a); the same Waux_mat can then be used for all for integrals; specific for LRIGPW More...