Documentation for module atom_fit

routines that fit parameters for /from atomic calculations

source: atom_fit.F
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public Subroutines/Functions:

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SUBROUTINEatom_fit_basis(atom_info, basis, pptype, iunit, powell_section)

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Arguments:
POINTER
:: atom_info(:,:) ...
POINTER
:: basis ...
LOGICAL,
INTENT(in)
:: pptype ...
INTEGER,
INTENT(in)
:: iunit ...
POINTER
:: powell_section ...

SUBROUTINEatom_fit_density(atom, num_gto, norder, iunit, powell_section, results)

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Arguments:
TYPE(atom_type),
POINTER
:: atom ...
INTEGER,
INTENT(in)
:: num_gto ...
INTEGER,
INTENT(in)
:: norder ...
INTEGER,
INTENT(in)
:: iunit ...
OPTIONAL, POINTER
:: powell_section ...
REAL(dp),
OPTIONAL
:: results(:) ...

SUBROUTINEatom_fit_kgpot(atom, num_gau, num_pol, iunit, powell_section, results)

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Arguments:
TYPE(atom_type),
POINTER
:: atom ...
INTEGER,
INTENT(in)
:: num_gau ...
INTEGER,
INTENT(in)
:: num_pol ...
INTEGER,
INTENT(in)
:: iunit ...
OPTIONAL, POINTER
:: powell_section ...
REAL(dp),
OPTIONAL
:: results(:) ...

SUBROUTINEatom_fit_pseudo(atom_info, atom_refs, ppot, iunit, powell_section)

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Arguments:
POINTER
:: atom_info(:,:) ...
POINTER
:: atom_refs(:,:) ...
POINTER
:: ppot ...
INTEGER,
INTENT(in)
:: iunit ...
POINTER
:: powell_section ...