Documentation for module atom_xc

routines that build the integrals of the Vxc potential calculated for the atomic code

source: atom_xc.F
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public Subroutines/Functions:

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ZMP subroutine for the scf external density from the external v_xc
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ZMP subroutine for the calculation of the effective constraint potential in the atomic code.

SUBROUTINEatom_dpot_lda(basis0, pmat0, basis1, pmat1, maxl, functional, dfexc, linxpar)

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Arguments:
POINTER
:: basis0 ...
REAL(dp),
INTENT(in)
:: pmat0(:,:,:) ...
POINTER
:: basis1 ...
REAL(dp),
INTENT(in)
:: pmat1(:,:,:) ...
INTEGER,
INTENT(in)
:: maxl ...
CHARACTER(*),
INTENT(in)
:: functional ...
REAL(dp),
INTENT(out)
:: dfexc ...
REAL(dp),
INTENT(in),
OPTIONAL
:: linxpar(:) ...

SUBROUTINEatom_vxc_lda(basis, pmat, maxl, xc_section, fexc, xcmat)

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Arguments:
POINTER
:: basis ...
REAL(dp),
INTENT(in)
:: pmat(:,:,:) ...
INTEGER,
INTENT(in)
:: maxl ...
POINTER
:: xc_section ...
REAL(dp),
INTENT(out)
:: fexc ...
REAL(dp),
INTENT(inout)
:: xcmat(:,:,:) ...

SUBROUTINEatom_vxc_lsd(basis, pmata, pmatb, maxl, xc_section, fexc, xcmata, xcmatb)

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Arguments:
POINTER
:: basis ...
REAL(dp),
INTENT(in)
:: pmata(:,:,:) ...
REAL(dp),
INTENT(in)
:: pmatb(:,:,:) ...
INTEGER,
INTENT(in)
:: maxl ...
POINTER
:: xc_section ...
REAL(dp),
INTENT(out)
:: fexc ...
REAL(dp),
INTENT(inout)
:: xcmata(:,:,:) ...
REAL(dp),
INTENT(inout)
:: xcmatb(:,:,:) ...

SUBROUTINEcalculate_atom_ext_vxc(vxc, atom, lprint, xcmat)

ZMP subroutine for the scf external density from the external v_xc

Arguments:
REAL(dp),
INTENT(in)
:: vxc(:) ...
TYPE(atom_type),
INTENT(inout)
:: atom ...
LOGICAL,
INTENT(in)
:: lprint ...
TYPE(opmat_type),
INTENT(inout),
OPTIONAL, POINTER
:: xcmat ...

SUBROUTINEcalculate_atom_vxc_lda(xcmat, atom, xc_section)

...

Arguments:
TYPE(opmat_type),
POINTER
:: xcmat ...
TYPE(atom_type),
INTENT(inout)
:: atom ...
POINTER
:: xc_section ...

SUBROUTINEcalculate_atom_vxc_lsd(xcmata, xcmatb, atom, xc_section)

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Arguments:
TYPE(opmat_type),
POINTER
:: xcmata ...
TYPE(opmat_type),
POINTER
:: xcmatb ...
TYPE(atom_type),
INTENT(inout)
:: atom ...
POINTER
:: xc_section ...

SUBROUTINEcalculate_atom_zmp(ext_density, atom, lprint, xcmat)

ZMP subroutine for the calculation of the effective constraint potential in the atomic code.

Arguments:
REAL(dp),
INTENT(inout)
:: ext_density(:) ...
TYPE(atom_type),
INTENT(inout)
:: atom ...
LOGICAL
:: lprint ...
TYPE(opmat_type),
OPTIONAL, POINTER
:: xcmat ...