Documentation for module qs_harmonics_atom

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source: qs_harmonics_atom.F
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public Types:

harmonics_atom_type
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Generic procedures:

get_none0_cg_list

public Subroutines/Functions:

Allocate a spherical harmonics set for the atom grid.
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Deallocate the spherical harmonics set for the atom grid.
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public Types:

TYPE :: harmonics_atom_type

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INTEGER
:: max_s_harm ...
INTEGER
:: llmax ...
INTEGER
:: max_iso_not0 ...
INTEGER
:: dmax_iso_not0 ...
INTEGER
:: damax_iso_not0 ...
INTEGER
:: ngrid ...
REAL(dp),
DIMENSION(:,:), POINTER :: a ...
REAL(dp),
DIMENSION(:,:), POINTER :: slm ...
REAL(dp),
DIMENSION(:,:), POINTER :: dmslm ...
REAL(dp),
DIMENSION(:,:,:), POINTER :: dslm ...
REAL(dp),
DIMENSION(:,:,:), POINTER :: dslm_dxyz ...
REAL(dp),
DIMENSION(:,:,:), POINTER :: my_cg ...
REAL(dp),
DIMENSION(:,:,:), POINTER :: my_dcg ...
REAL(dp),
DIMENSION(:,:,:,:), POINTER :: my_cg_dxyz ...
REAL(dp),
DIMENSION(:,:,:,:), POINTER :: my_cg_dxyz_asym ...
REAL(dp),
DIMENSION(:), POINTER :: slm_int ...


Generic procedure get_none0_cg_list

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REAL(dp),
INTENT(in)
:: cgc(:,:,:) ×
REAL(dp),
INTENT(in)
:: cgc(:,:,:,:) ×
INTEGER,
INTENT(in)
:: lmin1 × ×
INTEGER,
INTENT(in)
:: lmax1 × ×
INTEGER,
INTENT(in)
:: lmin2 × ×
INTEGER,
INTENT(in)
:: lmax2 × ×
INTEGER,
INTENT(in)
:: max_s_harm × ×
INTEGER,
INTENT(in)
:: llmax × ×
INTEGER,
INTENT(out),
OPTIONAL
:: list(:,:,:) × ×
INTEGER,
INTENT(out),
OPTIONAL
:: n_list(:) × ×
INTEGER,
INTENT(out)
:: max_iso_not0 × ×

SUBROUTINEallocate_harmonics_atom(harmonics)

Allocate a spherical harmonics set for the atom grid.

Arguments:
POINTER
:: harmonics ...

SUBROUTINEcreate_harmonics_atom(harmonics, my_cg, na, llmax, maxs, max_s_harm, ll, wa, pol, cos_pol, cotan_pol)

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Arguments:
POINTER
:: harmonics ...
REAL(dp),
POINTER
:: my_cg(:,:,:) ...
INTEGER,
INTENT(in)
:: na ...
INTEGER,
INTENT(in)
:: llmax ...
INTEGER,
INTENT(in)
:: maxs ...
INTEGER,
INTENT(in)
:: max_s_harm ...
INTEGER,
INTENT(in)
:: ll ...
REAL(dp),
INTENT(in)
:: wa(:) ...
REAL(dp),
INTENT(in)
:: pol(:) ...
REAL(dp),
INTENT(in)
:: cos_pol(:) ...
REAL(dp),
INTENT(in)
:: cotan_pol(:) ...

SUBROUTINEdeallocate_harmonics_atom(harmonics)

Deallocate the spherical harmonics set for the atom grid.

Arguments:
POINTER
:: harmonics ...

SUBROUTINEget_maxl_cg(harmonics, orb_basis, llmax, max_s_harm)

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Arguments:
POINTER
:: harmonics ...
POINTER
:: orb_basis ...
INTEGER,
INTENT(in)
:: llmax ...
INTEGER,
INTENT(in)
:: max_s_harm ...

SUBROUTINEget_none0_cg_list3(cgc, lmin1, lmax1, lmin2, lmax2, max_s_harm, llmax, list, n_list, max_iso_not0)

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Arguments:
REAL(dp),
INTENT(in)
:: cgc(:,:,:) ...
INTEGER,
INTENT(in)
:: lmin1 ...
INTEGER,
INTENT(in)
:: lmax1 ...
INTEGER,
INTENT(in)
:: lmin2 ...
INTEGER,
INTENT(in)
:: lmax2 ...
INTEGER,
INTENT(in)
:: max_s_harm ...
INTEGER,
INTENT(in)
:: llmax ...
INTEGER,
INTENT(out),
OPTIONAL
:: list(:,:,:) ...
INTEGER,
INTENT(out),
OPTIONAL
:: n_list(:) ...
INTEGER,
INTENT(out)
:: max_iso_not0 ...

SUBROUTINEget_none0_cg_list4(cgc, lmin1, lmax1, lmin2, lmax2, max_s_harm, llmax, list, n_list, max_iso_not0)

...

Arguments:
REAL(dp),
INTENT(in)
:: cgc(:,:,:,:) ...
INTEGER,
INTENT(in)
:: lmin1 ...
INTEGER,
INTENT(in)
:: lmax1 ...
INTEGER,
INTENT(in)
:: lmin2 ...
INTEGER,
INTENT(in)
:: lmax2 ...
INTEGER,
INTENT(in)
:: max_s_harm ...
INTEGER,
INTENT(in)
:: llmax ...
INTEGER,
INTENT(out),
OPTIONAL
:: list(:,:,:) ...
INTEGER,
INTENT(out),
OPTIONAL
:: n_list(:) ...
INTEGER,
INTENT(out)
:: max_iso_not0 ...