Documentation for module qs_grid_atom

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source: qs_grid_atom.F
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public Types:

grid_atom_type
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public Subroutines/Functions:

Deallocate a Gaussian-type orbital (GTO) basis set data set.
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Deallocate a Gaussian-type orbital (GTO) basis set data set.

public Types:

TYPE :: grid_atom_type

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INTEGER
:: nr ...
INTEGER
:: ng_sphere ...
REAL(dp),
DIMENSION(:), POINTER :: rad ...
REAL(dp),
DIMENSION(:), POINTER :: rad2 ...
REAL(dp),
DIMENSION(:), POINTER :: wr ...
REAL(dp),
DIMENSION(:), POINTER :: wa ...
REAL(dp),
DIMENSION(:), POINTER :: azi ...
REAL(dp),
DIMENSION(:), POINTER :: cos_azi ...
REAL(dp),
DIMENSION(:), POINTER :: sin_azi ...
REAL(dp),
DIMENSION(:), POINTER :: cotan_pol ...
REAL(dp),
DIMENSION(:), POINTER :: pol ...
REAL(dp),
DIMENSION(:), POINTER :: cos_pol ...
REAL(dp),
DIMENSION(:), POINTER :: sin_pol ...
REAL(dp),
DIMENSION(:), POINTER :: usin_azi ...
REAL(dp),
DIMENSION(:,:), POINTER :: rad2l ...
REAL(dp),
DIMENSION(:,:), POINTER :: oorad2l ...
REAL(dp),
DIMENSION(:,:), POINTER :: weight ...

SUBROUTINEallocate_grid_atom(grid_atom)

Deallocate a Gaussian-type orbital (GTO) basis set data set.

Arguments:
POINTER
:: grid_atom ...

SUBROUTINEcreate_grid_atom(grid_atom, nr, na, llmax, ll, quadrature)

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Arguments:
POINTER
:: grid_atom ...
INTEGER,
INTENT(in)
:: nr ...
INTEGER,
INTENT(in)
:: na ...
INTEGER,
INTENT(in)
:: llmax ...
INTEGER,
INTENT(in)
:: ll ...
INTEGER,
INTENT(in)
:: quadrature ...

SUBROUTINEdeallocate_grid_atom(grid_atom)

Deallocate a Gaussian-type orbital (GTO) basis set data set.

Arguments:
POINTER
:: grid_atom ...