Documentation for module ai_overlap_ppl

Calculation of three-center overlap integrals over Cartesian Gaussian-type functions for the second term V(ppl) of the local part of the Goedecker pseudopotential (GTH):

source: ai_overlap_ppl.F
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public Subroutines/Functions:

Calculation of three-center overlap integrals over Cartesian Gaussian functions for the local part of the Goedecker pseudopotential (GTH). c is a primitive Gaussian-type function with a set of even angular momentum indices.

SUBROUTINEppl_integral(la_max_set, la_min_set, npgfa, rpgfa, zeta, lb_max_set, lb_min_set, npgfb, rpgfb, zetb, nexp_ppl, alpha_ppl, nct_ppl, cexp_ppl, rpgfc, rab, dab, rac, dac, rbc, dbc, vab, s, pab, force_a, force_b, fs)

Calculation of three-center overlap integrals over Cartesian Gaussian functions for the local part of the Goedecker pseudopotential (GTH). c is a primitive Gaussian-type function with a set of even angular momentum indices.

Arguments:
INTEGER,
INTENT(in)
:: la_max_set ...
INTEGER,
INTENT(in)
:: la_min_set ...
INTEGER,
INTENT(in)
:: npgfa ...
REAL(dp),
INTENT(in)
:: rpgfa(:) ...
REAL(dp),
INTENT(in)
:: zeta(:) ...
INTEGER,
INTENT(in)
:: lb_max_set ...
INTEGER,
INTENT(in)
:: lb_min_set ...
INTEGER,
INTENT(in)
:: npgfb ...
REAL(dp),
INTENT(in)
:: rpgfb(:) ...
REAL(dp),
INTENT(in)
:: zetb(:) ...
INTEGER,
INTENT(in)
:: nexp_ppl ...
REAL(dp),
INTENT(in)
:: alpha_ppl(:) ...
INTEGER,
INTENT(in)
:: nct_ppl(:) ...
REAL(dp),
INTENT(in)
:: cexp_ppl(:,:) ...
REAL(dp),
INTENT(in)
:: rpgfc ...
REAL(dp),
INTENT(in)
:: rab(3) ...
REAL(dp),
INTENT(in)
:: dab ...
REAL(dp),
INTENT(in)
:: rac(3) ...
REAL(dp),
INTENT(in)
:: dac ...
REAL(dp),
INTENT(in)
:: rbc(3) ...
REAL(dp),
INTENT(in)
:: dbc ...
REAL(dp),
INTENT(inout)
:: vab(:,:) ...
REAL(dp),
INTENT(inout)
:: s(:,:,:) ...
REAL(dp),
INTENT(in),
OPTIONAL
:: pab(:,:) ...
REAL(dp),
INTENT(out),
OPTIONAL
:: force_a(3) ...
REAL(dp),
INTENT(out),
OPTIONAL
:: force_b(3) ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: fs(:,:,:) ...