comp_coulpot_prim Subroutine

public subroutine comp_coulpot_prim(cp, id, c, den, vsum)

@brief Compute sum of 1e Coulomb integrals over primitive shell pair @param[in] cp shell pair data @param[in] id current pair of primitives @param[in] c coordinates of the charged particle @param[in] den normalized density matrix block @param[inout] vsum sum of Coulomb integrals over pair of primitives @author Vladimir Mironov @date Oct, 2018 Initial release

Arguments

Type IntentOptional Attributes Name
type(shpair_t), intent(in) :: cp
integer, intent(in) :: id
real(kind=REAL64), intent(in) :: c(3)
real(kind=REAL64), intent(in) :: den(:)
real(kind=REAL64), intent(inout) :: vsum

Calls

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

Called by

proc~~comp_coulpot_prim~~CalledByGraph proc~comp_coulpot_prim comp_coulpot_prim proc~electrostatic_potential electrostatic_potential proc~electrostatic_potential->proc~comp_coulpot_prim proc~oqp_resp_charges oqp_resp_charges proc~oqp_resp_charges->proc~electrostatic_potential proc~resp_charges_c resp_charges_C proc~resp_charges_c->proc~oqp_resp_charges