Documentation for module semi_empirical_integrals

Set of wrappers for semi-empirical analytical/numerical Integrals routines

source: semi_empirical_integrals.F
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public Subroutines/Functions:

wrapper for numerical/analytical routines core-core integrals, since are evaluated only once do not need to be stored.
wrapper for numerical/analytical routines core-core electrostatic (only) integrals
wrapper for numerical/analytical routines
wrapper for numerical/analytical routines core-core electrostatic (only) integrals derivatives
wrapper for numerical/analytical routines
wrapper for numerical/analytical routines
wrapper for numerical/analytical 2 center 2 electrons integrals routines with possibility of incore storage/compression
wrapper for numerical/analytical 1 center 1 electron integrals

SUBROUTINEcorecore(sepi, sepj, rij, enuc, itype, anag, se_int_control, se_taper)

wrapper for numerical/analytical routines core-core integrals, since are evaluated only once do not need to be stored.

Arguments:
POINTER
:: sepi ...
POINTER
:: sepj ...
REAL(dp),
INTENT(in)
:: rij(3) ...
REAL(dp),
INTENT(out)
:: enuc ...
INTEGER,
INTENT(in)
:: itype ...
LOGICAL,
INTENT(in)
:: anag ...
INTENT(in)
:: se_int_control ...
POINTER
:: se_taper ...

SUBROUTINEcorecore_el(sepi, sepj, rij, enuc, itype, anag, se_int_control, se_taper)

wrapper for numerical/analytical routines core-core electrostatic (only) integrals

Arguments:
POINTER
:: sepi ...
POINTER
:: sepj ...
REAL(dp),
INTENT(in)
:: rij(3) ...
REAL(dp),
INTENT(out)
:: enuc ...
INTEGER,
INTENT(in)
:: itype ...
LOGICAL,
INTENT(in)
:: anag ...
INTENT(in)
:: se_int_control ...
POINTER
:: se_taper ...

SUBROUTINEdcorecore(sepi, sepj, rij, denuc, itype, delta, anag, se_int_control, se_taper)

wrapper for numerical/analytical routines

Arguments:
POINTER
:: sepi ...
POINTER
:: sepj ...
REAL(dp),
INTENT(in)
:: rij(3) ...
REAL(dp),
INTENT(out)
:: denuc(3) ...
INTEGER,
INTENT(in)
:: itype ...
REAL(dp),
INTENT(in)
:: delta ...
LOGICAL,
INTENT(in)
:: anag ...
INTENT(in)
:: se_int_control ...
POINTER
:: se_taper ...

SUBROUTINEdcorecore_el(sepi, sepj, rij, denuc, itype, delta, anag, se_int_control, se_taper)

wrapper for numerical/analytical routines core-core electrostatic (only) integrals derivatives

Arguments:
POINTER
:: sepi ...
POINTER
:: sepj ...
REAL(dp),
INTENT(in)
:: rij(3) ...
REAL(dp),
INTENT(out)
:: denuc(3) ...
INTEGER,
INTENT(in)
:: itype ...
REAL(dp),
INTENT(in)
:: delta ...
LOGICAL,
INTENT(in)
:: anag ...
INTENT(in)
:: se_int_control ...
POINTER
:: se_taper ...

SUBROUTINEdrotint(sepi, sepj, rij, dw, delta, anag, se_int_control, se_taper)

wrapper for numerical/analytical routines

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

SUBROUTINEdrotnuc(sepi, sepj, rij, de1b, de2a, itype, delta, anag, se_int_control, se_taper)

wrapper for numerical/analytical routines

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) ...
INTEGER,
INTENT(in)
:: itype ...
REAL(dp),
INTENT(in)
:: delta ...
LOGICAL,
INTENT(in)
:: anag ...
INTENT(in)
:: se_int_control ...
POINTER
:: se_taper ...

SUBROUTINErotint(sepi, sepj, rij, w, anag, se_int_control, se_taper, store_int_env)

wrapper for numerical/analytical 2 center 2 electrons integrals routines with possibility of incore storage/compression

Arguments:
POINTER
:: sepi ...
POINTER
:: sepj ...
REAL(dp),
INTENT(in)
:: rij(3) ...
REAL(dp),
INTENT(out)
:: w(2025) ...
LOGICAL
:: anag ...
INTENT(in)
:: se_int_control ...
POINTER
:: se_taper ...
POINTER
:: store_int_env ...

SUBROUTINErotnuc(sepi, sepj, rij, e1b, e2a, itype, anag, se_int_control, se_taper, store_int_env)

wrapper for numerical/analytical 1 center 1 electron 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) ...
INTEGER,
INTENT(in)
:: itype ...
LOGICAL,
INTENT(in)
:: anag ...
INTENT(in)
:: se_int_control ...
POINTER
:: se_taper ...
OPTIONAL, POINTER
:: store_int_env ...