Documentation for module semi_empirical_int_ana

Analytical derivatives of Integrals for semi-empirical methods

source: semi_empirical_int_ana.F
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public Subroutines/Functions:

Computes analytical gradients for semiempirical core-core interaction.
Computes analytical gradients for semiempirical core-core electrostatic interaction only.
SUBROUTINE RECURSIVE
rotint_ana (sepi, sepj, rijv, w, dw, se_int_control, se_taper)
calculates the derivative of the two-particle interactions
SUBROUTINE RECURSIVE
rotnuc_ana (sepi, sepj, rijv, itype, e1b, e2a, de1b, de2a, se_int_control, se_taper)
Computes analytical gradients for semiempirical integrals

RECURSIVE SUBROUTINEcorecore_ana(sepi, sepj, rijv, itype, enuc, denuc, se_int_control, se_taper)

Computes analytical gradients for semiempirical core-core interaction.

Arguments:
POINTER
:: sepi Atomic parameters of first atom
POINTER
:: sepj Atomic parameters of second atom
REAL(dp),
INTENT(in)
:: rijv(3) Coordinate vector i -> j
INTEGER,
INTENT(in)
:: itype ...
REAL(dp),
INTENT(out),
OPTIONAL
:: enuc nuclear-nuclear repulsion term.
REAL(dp),
INTENT(out),
OPTIONAL
:: denuc(3) derivative of nuclear-nuclear repulsion term.
INTENT(in)
:: se_int_control input parameters that control the calculation of SE integrals (shortrange, R3 residual, screening type)
POINTER
:: se_taper ...

RECURSIVE SUBROUTINEcorecore_el_ana(sepi, sepj, rijv, itype, enuc, denuc, se_int_control, se_taper)

Computes analytical gradients for semiempirical core-core electrostatic interaction only.

Arguments:
POINTER
:: sepi Atomic parameters of first atom
POINTER
:: sepj Atomic parameters of second atom
REAL(dp),
INTENT(in)
:: rijv(3) Coordinate vector i -> j
INTEGER,
INTENT(in)
:: itype ...
REAL(dp),
INTENT(out),
OPTIONAL
:: enuc nuclear-nuclear electrostatic repulsion term.
REAL(dp),
INTENT(out),
OPTIONAL
:: denuc(3) derivative of nuclear-nuclear electrostatic repulsion term.
INTENT(in)
:: se_int_control input parameters that control the calculation of SE integrals (shortrange, R3 residual, screening type)
POINTER
:: se_taper ...

RECURSIVE SUBROUTINErotint_ana(sepi, sepj, rijv, w, dw, se_int_control, se_taper)

calculates the derivative of the two-particle interactions

Arguments:
POINTER
:: sepi Atomic parameters of first atom
POINTER
:: sepj Atomic parameters of second atom
REAL(dp),
INTENT(in)
:: rijv(3) Coordinate vector i -> j
REAL(dp),
INTENT(out),
OPTIONAL
:: w(2025) Array of two-electron repulsion integrals.
REAL(dp),
INTENT(out),
OPTIONAL
:: dw(3,2025) ...
INTENT(in)
:: se_int_control ...
POINTER
:: se_taper ...

RECURSIVE SUBROUTINErotnuc_ana(sepi, sepj, rijv, itype, e1b, e2a, de1b, de2a, se_int_control, se_taper)

Computes analytical gradients for semiempirical integrals

Arguments:
POINTER
:: sepi Atomic parameters of first atom
POINTER
:: sepj Atomic parameters of second atom
REAL(dp),
INTENT(in)
:: rijv(3) Coordinate vector i -> j
INTEGER,
INTENT(in)
:: itype ...
REAL(dp),
INTENT(out),
OPTIONAL
:: e1b(45) Array of electron-nuclear attraction integrals, Electron on atom ni attracting nucleus of nj.
REAL(dp),
INTENT(out),
OPTIONAL
:: e2a(45) Array of electron-nuclear attraction integrals, Electron on atom nj attracting nucleus of ni.
REAL(dp),
INTENT(out),
OPTIONAL
:: de1b(3,45) derivative of e1b term
REAL(dp),
INTENT(out),
OPTIONAL
:: de2a(3,45) derivative of e2a term
INTENT(in)
:: se_int_control input parameters that control the calculation of SE integrals (shortrange, R3 residual, screening type)
POINTER
:: se_taper ...