electrostatic_potential Subroutine

public subroutine electrostatic_potential(basis, x, y, z, wt, d, pot, logtol)

Uses

  • proc~~electrostatic_potential~~UsesGraph proc~electrostatic_potential electrostatic_potential module~precision precision proc~electrostatic_potential->module~precision iso_fortran_env iso_fortran_env module~precision->iso_fortran_env

@brief Compute electronic contribution to electrostatic potential on a grid @author Vladimir Mironov @date Sep, 2023 Initial release

@param[in] basis basis w/ SP-shells separated @param[in] x array of X grid pts @param[in] y array of Y grid pts @param[in] z array of Z grid pts @param[in] wt array of grid weights @param[in] d density matrix @param[in] tol 1-e exponential prefactor tolerance @param[out] pot electrostatic potential on a grid

Arguments

Type IntentOptional Attributes Name
type(basis_set), intent(inout) :: basis
real(kind=real64), intent(in), contiguous :: x(:)
real(kind=real64), intent(in), contiguous :: y(:)
real(kind=real64), intent(in), contiguous :: z(:)
real(kind=real64), intent(in), contiguous :: wt(:)
real(kind=real64), intent(inout), contiguous :: d(:)
real(kind=real64), intent(out), contiguous :: pot(:)
real(kind=real64), intent(in), optional :: logtol

Calls

proc~~electrostatic_potential~~CallsGraph proc~electrostatic_potential electrostatic_potential interface~bas_denorm_matrix bas_denorm_matrix proc~electrostatic_potential->interface~bas_denorm_matrix interface~bas_norm_matrix bas_norm_matrix proc~electrostatic_potential->interface~bas_norm_matrix none~alloc~2 shpair_t%alloc proc~electrostatic_potential->none~alloc~2 none~fetch_by_id shell_t%fetch_by_id proc~electrostatic_potential->none~fetch_by_id none~shell_pair shpair_t%shell_pair proc~electrostatic_potential->none~shell_pair proc~comp_coulpot_prim comp_coulpot_prim proc~electrostatic_potential->proc~comp_coulpot_prim proc~density_ordered density_ordered proc~electrostatic_potential->proc~density_ordered none~evaluate rys_root_t%evaluate proc~comp_coulpot_prim->none~evaluate

Called by

proc~~electrostatic_potential~~CalledByGraph proc~electrostatic_potential electrostatic_potential 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