comp_coulomb_der1 Subroutine

public subroutine comp_coulomb_der1(cp, c, znuc, dij, dernuc)

@brief Compute 1e Coulomb contribution to the gradient (v.r.t. shifts of shell's centers) @param[in] nroots roots for GaussRys @param[in] cp shell pair data @param[in] c coordinates of the charged particle @param[in] znuc particle charge @param[in] dij density matrix block @param[inout] dernuc dimension(3), contribution to gradient @author Vladimir Mironov @date Sep, 2018 Initial release

Arguments

Type IntentOptional Attributes Name
type(shpair_t), intent(in) :: cp
real(kind=REAL64), intent(in) :: c(3)
real(kind=REAL64), intent(in) :: znuc
real(kind=REAL64), intent(in) :: dij(:,:)
real(kind=REAL64), intent(out) :: dernuc(3)

Calls

proc~~comp_coulomb_der1~~CallsGraph proc~comp_coulomb_der1 comp_coulomb_der1 none~evaluate rys_root_t%evaluate proc~comp_coulomb_der1->none~evaluate

Called by

proc~~comp_coulomb_der1~~CalledByGraph proc~comp_coulomb_der1 comp_coulomb_der1 proc~grad_en_pulay grad_en_pulay proc~grad_en_pulay->proc~comp_coulomb_der1 proc~hf_gradient hf_gradient proc~hf_gradient->proc~grad_en_pulay proc~tdhf_1e_grad tdhf_1e_grad proc~tdhf_1e_grad->proc~grad_en_pulay proc~tdhf_gradient tdhf_gradient proc~tdhf_gradient->proc~tdhf_1e_grad proc~tdhf_gradient_c tdhf_gradient_C proc~tdhf_gradient_c->proc~tdhf_gradient