Documentation for module qs_integrate_potential_low

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source: qs_integrate_potential_low.F
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public Subroutines/Functions:

low level function to compute matrix elements of primitive gaussian functions

SUBROUTINEintegrate_pgf_product_rspace(la_max, zeta, la_min, lb_max, zetb, lb_min, ra, rab, rab2, rsgrid, cell, cube_info, hab, pab, o1, o2, eps_gvg_rspace, calculate_forces, hdab, hadb, force_a, force_b, compute_tau, map_consistent, collocate_rho0, rpgf0_s, use_virial, my_virial_a, my_virial_b, a_hdab, use_subpatch, subpatch_pattern)

low level function to compute matrix elements of primitive gaussian functions

Arguments:
INTEGER,
INTENT(in)
:: la_max ...
REAL(dp),
INTENT(in)
:: zeta ...
INTEGER,
INTENT(in)
:: la_min ...
INTEGER,
INTENT(in)
:: lb_max ...
REAL(dp),
INTENT(in)
:: zetb ...
INTEGER,
INTENT(in)
:: lb_min ...
REAL(dp),
INTENT(in)
:: ra(3) ...
REAL(dp),
INTENT(in)
:: rab(3) ...
REAL(dp),
INTENT(in)
:: rab2 ...
POINTER
:: rsgrid ...
TYPE(cell_type),
POINTER
:: cell ...
INTENT(in)
:: cube_info ...
REAL(dp),
POINTER
:: hab(:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: pab(:,:) ...
INTEGER,
INTENT(in)
:: o1 ...
INTEGER,
INTENT(in)
:: o2 ...
REAL(dp),
INTENT(in)
:: eps_gvg_rspace ...
LOGICAL,
INTENT(in)
:: calculate_forces ...
REAL(dp),
OPTIONAL, POINTER
:: hdab(:,:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: hadb(:,:,:) ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: force_a(3) ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: force_b(3) ...
LOGICAL,
INTENT(in),
OPTIONAL
:: compute_tau ...
LOGICAL,
INTENT(in),
OPTIONAL
:: map_consistent ...
LOGICAL,
INTENT(in),
OPTIONAL
:: collocate_rho0 ...
REAL(dp),
INTENT(in),
OPTIONAL
:: rpgf0_s ...
LOGICAL,
INTENT(in),
OPTIONAL
:: use_virial ...
REAL(dp),
OPTIONAL
:: my_virial_a(3,3) ...
REAL(dp),
OPTIONAL
:: my_virial_b(3,3) ...
REAL(dp),
OPTIONAL, POINTER
:: a_hdab(:,:,:,:) ...
LOGICAL,
OPTIONAL
:: use_subpatch ...
INTEGER(int_8),
INTENT(in),
OPTIONAL
:: subpatch_pattern ...