Documentation for module semi_empirical_int_gks

Integral GKS scheme: The order of the integrals in makeCoul reflects the standard order by MOPAC

source: semi_empirical_int_gks.F
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public Subroutines/Functions:

Computes nuclei-nuclei interactions
Computes the derivatives of the electron-electron integrals
Computes the derivatives of the electron-nuclei integrals
Computes the electron-electron integrals
Computes the electron-nuclei integrals

SUBROUTINEcorecore_gks(sepi, sepj, rijv, enuc, denuc, se_int_control)

Computes nuclei-nuclei interactions

Arguments:
POINTER
:: sepi ...
POINTER
:: sepj ...
REAL(dp),
INTENT(in)
:: rijv(3) ...
REAL(dp),
INTENT(out),
OPTIONAL
:: enuc ...
REAL(dp),
INTENT(out),
OPTIONAL
:: denuc(3) ...
INTENT(in)
:: se_int_control ...

SUBROUTINEdrotint_gks(sepi, sepj, rij, dw, se_int_control)

Computes the derivatives of the electron-electron integrals

Arguments:
POINTER
:: sepi ...
POINTER
:: sepj ...
REAL(dp),
INTENT(in)
:: rij(3) ...
REAL(dp),
INTENT(out)
:: dw(3,2025) ...
INTENT(in)
:: se_int_control ...

SUBROUTINEdrotnuc_gks(sepi, sepj, rij, de1b, de2a, se_int_control)

Computes the derivatives of the electron-nuclei integrals

Arguments:
POINTER
:: sepi ...
POINTER
:: sepj ...
REAL(dp),
INTENT(in)
:: rij(3) ...
REAL(dp),
INTENT(out),
OPTIONAL
:: de1b(3,45) ...
REAL(dp),
INTENT(out),
OPTIONAL
:: de2a(3,45) ...
INTENT(in)
:: se_int_control ...

SUBROUTINErotint_gks(sepi, sepj, rij, w, se_int_control)

Computes the electron-electron integrals

Arguments:
POINTER
:: sepi ...
POINTER
:: sepj ...
REAL(dp),
INTENT(in)
:: rij(3) ...
REAL(dp),
INTENT(out),
OPTIONAL
:: w(2025) ...
INTENT(in)
:: se_int_control ...

SUBROUTINErotnuc_gks(sepi, sepj, rij, e1b, e2a, se_int_control)

Computes the electron-nuclei integrals

Arguments:
POINTER
:: sepi ...
POINTER
:: sepj ...
REAL(dp),
INTENT(in)
:: rij(3) ...
REAL(dp),
INTENT(out),
OPTIONAL
:: e1b(45) ...
REAL(dp),
INTENT(out),
OPTIONAL
:: e2a(45) ...
INTENT(in)
:: se_int_control ...