Documentation for module ai_verfc

Build up the nuclear potential part of the core Hamiltonian matrix in the case of an allelectron calculation by computing the nuclear attraction integral matrix and the integral matrix . The integrals can be rewritten as the three-center Coulomb integrals with a primitive s-type Gaussian function c multiplied by a factor N.

source: ai_verfc.F
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public Subroutines/Functions:

Calculation of the primitive three-center nuclear potential integrals over Cartesian Gaussian-type functions.

SUBROUTINEverfc(la_max1, npgfa, zeta, rpgfa, la_min1, lb_max1, npgfb, zetb, rpgfb, lb_min1, zetc, rpgfc, zc, cerf, rab, rab2, rac, rac2, rbc2, vabc, verf, vnuc, f, maxder, vabc_plus, vnabc, pvp_sum, pvp, dkh_erfc)

Calculation of the primitive three-center nuclear potential integrals over Cartesian Gaussian-type functions.

Arguments:
INTEGER,
INTENT(in)
:: la_max1 ...
INTEGER,
INTENT(in)
:: npgfa ...
REAL(dp),
INTENT(in)
:: zeta(:) ...
REAL(dp),
INTENT(in)
:: rpgfa(:) ...
INTEGER,
INTENT(in)
:: la_min1 ...
INTEGER,
INTENT(in)
:: lb_max1 ...
INTEGER,
INTENT(in)
:: npgfb ...
REAL(dp),
INTENT(in)
:: zetb(:) ...
REAL(dp),
INTENT(in)
:: rpgfb(:) ...
INTEGER,
INTENT(in)
:: lb_min1 ...
REAL(dp),
INTENT(in)
:: zetc ...
REAL(dp),
INTENT(in)
:: rpgfc ...
REAL(dp),
INTENT(in)
:: zc ...
REAL(dp),
INTENT(in)
:: cerf ...
REAL(dp),
INTENT(in)
:: rab(3) ...
REAL(dp),
INTENT(in)
:: rab2 ...
REAL(dp),
INTENT(in)
:: rac(3) ...
REAL(dp),
INTENT(in)
:: rac2 ...
REAL(dp),
INTENT(in)
:: rbc2 ...
REAL(dp),
INTENT(inout)
:: vabc(:,:) ...
REAL(dp)
:: verf(:,:,:) ...
REAL(dp)
:: vnuc(:,:,:) ...
REAL(dp)
:: f(0:) ...
INTEGER,
INTENT(in),
OPTIONAL
:: maxder ...
REAL(dp),
OPTIONAL
:: vabc_plus(:,:) ...
REAL(dp),
OPTIONAL
:: vnabc(:,:) ...
REAL(dp),
OPTIONAL
:: pvp_sum(:,:) ...
REAL(dp),
OPTIONAL
:: pvp(:,:) ...
LOGICAL,
OPTIONAL
:: dkh_erfc ...