Documentation for module basis_set_types

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source: basis_set_types.F
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public Types:

sto_basis_set_type
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gto_basis_set_p_type
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gto_basis_set_type
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Generic procedures:

read_gto_basis_set

public Subroutines/Functions:

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FUNCTION
REAL(dp)
srules (z, ne, n, l)
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public Types:

TYPE :: gto_basis_set_p_type

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POINTER :: gto_basis_set ...

TYPE :: gto_basis_set_type

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:: name ...
:: aliases ...
REAL(dp)
:: kind_radius ...
REAL(dp)
:: short_kind_radius ...
INTEGER
:: norm_type = -1 ...
INTEGER
:: ncgf ...
INTEGER
:: nset ...
INTEGER
:: nsgf ...
CHARACTER(12),
DIMENSION(:), POINTER :: cgf_symbol ...
CHARACTER(6),
DIMENSION(:), POINTER :: sgf_symbol ...
REAL(dp),
DIMENSION(:), POINTER :: norm_cgf ...
REAL(dp),
DIMENSION(:), POINTER :: set_radius ...
INTEGER,
DIMENSION(:), POINTER :: lmax ...
INTEGER,
DIMENSION(:), POINTER :: lmin ...
INTEGER,
DIMENSION(:), POINTER :: lx ...
INTEGER,
DIMENSION(:), POINTER :: ly ...
INTEGER,
DIMENSION(:), POINTER :: lz ...
INTEGER,
DIMENSION(:), POINTER :: m ...
INTEGER,
DIMENSION(:), POINTER :: ncgf_set ...
INTEGER,
DIMENSION(:), POINTER :: npgf ...
INTEGER,
DIMENSION(:), POINTER :: nsgf_set ...
INTEGER,
DIMENSION(:), POINTER :: nshell ...
REAL(dp),
DIMENSION(:,:), POINTER :: cphi ...
REAL(dp),
DIMENSION(:,:), POINTER :: pgf_radius ...
REAL(dp),
DIMENSION(:,:), POINTER :: sphi ...
REAL(dp),
DIMENSION(:,:), POINTER :: scon ...
REAL(dp),
DIMENSION(:,:), POINTER :: zet ...
INTEGER,
DIMENSION(:,:), POINTER :: first_cgf ...
INTEGER,
DIMENSION(:,:), POINTER :: first_sgf ...
INTEGER,
DIMENSION(:,:), POINTER :: l ...
INTEGER,
DIMENSION(:,:), POINTER :: last_cgf ...
INTEGER,
DIMENSION(:,:), POINTER :: last_sgf ...
INTEGER,
DIMENSION(:,:), POINTER :: n ...
REAL(dp),
DIMENSION(:,:,:), POINTER :: gcc ...

TYPE :: sto_basis_set_type

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:: name ...
INTEGER
:: nshell ...
CHARACTER(6),
DIMENSION(:), POINTER :: symbol ...
INTEGER,
DIMENSION(:), POINTER :: nq ...
INTEGER,
DIMENSION(:), POINTER :: lq ...
REAL(dp),
DIMENSION(:), POINTER :: zet ...


Generic procedure read_gto_basis_set

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CHARACTER(*),
INTENT(in)
:: element_symbol × ×
CHARACTER(*),
INTENT(in)
:: basis_set_name ×
POINTER
:: gto_basis_set × ×
POINTER
:: para_env ×
POINTER
:: dft_section ×
CHARACTER(*),
INTENT(inout)
:: basis_type ×
OPTIONAL, POINTER
:: basis_section ×
INTEGER
:: irep ×

SUBROUTINEallocate_gto_basis_set(gto_basis_set)

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Arguments:
POINTER
:: gto_basis_set ...

SUBROUTINEallocate_sto_basis_set(sto_basis_set)

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Arguments:
POINTER
:: sto_basis_set ...

SUBROUTINEcombine_basis_sets(basis_set, basis_set_add)

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Arguments:
POINTER
:: basis_set ...
POINTER
:: basis_set_add ...

SUBROUTINEcopy_gto_basis_set(basis_set_in, basis_set_out)

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Arguments:
POINTER
:: basis_set_in ...
POINTER
:: basis_set_out ...

SUBROUTINEcreate_gto_from_sto_basis(sto_basis_set, gto_basis_set, ngauss)

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Arguments:
POINTER
:: sto_basis_set ...
POINTER
:: gto_basis_set ...
INTEGER,
OPTIONAL
:: ngauss ...

SUBROUTINEcreate_primitive_basis_set(basis_set, pbasis)

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Arguments:
POINTER
:: basis_set ...
POINTER
:: pbasis ...

SUBROUTINEdeallocate_gto_basis_set(gto_basis_set)

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Arguments:
POINTER
:: gto_basis_set ...

SUBROUTINEdeallocate_sto_basis_set(sto_basis_set)

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Arguments:
POINTER
:: sto_basis_set ...

SUBROUTINEget_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, lmin, lx, ly, lz, m, ncgf_set, npgf, nsgf_set, nshell, cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, last_cgf, last_sgf, n, gcc, maxco, maxl, maxpgf, maxsgf_set, maxshell, maxso, nco_sum, npgf_sum, nshell_sum, maxder, short_kind_radius)

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Arguments:
POINTER
:: gto_basis_set ...
INTENT(out),
OPTIONAL
:: name ...
INTENT(out),
OPTIONAL
:: aliases ...
INTEGER,
INTENT(out),
OPTIONAL
:: norm_type ...
REAL(dp),
INTENT(out),
OPTIONAL
:: kind_radius ...
INTEGER,
INTENT(out),
OPTIONAL
:: ncgf ...
INTEGER,
INTENT(out),
OPTIONAL
:: nset ...
INTEGER,
INTENT(out),
OPTIONAL
:: nsgf ...
CHARACTER(12),
OPTIONAL, POINTER
:: cgf_symbol(:) ...
CHARACTER(6),
OPTIONAL, POINTER
:: sgf_symbol(:) ...
REAL(dp),
OPTIONAL, POINTER
:: norm_cgf(:) ...
REAL(dp),
OPTIONAL, POINTER
:: set_radius(:) ...
INTEGER,
OPTIONAL, POINTER
:: lmax(:) ...
INTEGER,
OPTIONAL, POINTER
:: lmin(:) ...
INTEGER,
OPTIONAL, POINTER
:: lx(:) ...
INTEGER,
OPTIONAL, POINTER
:: ly(:) ...
INTEGER,
OPTIONAL, POINTER
:: lz(:) ...
INTEGER,
OPTIONAL, POINTER
:: m(:) ...
INTEGER,
OPTIONAL, POINTER
:: ncgf_set(:) ...
INTEGER,
OPTIONAL, POINTER
:: npgf(:) ...
INTEGER,
OPTIONAL, POINTER
:: nsgf_set(:) ...
INTEGER,
OPTIONAL, POINTER
:: nshell(:) ...
REAL(dp),
OPTIONAL, POINTER
:: cphi(:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: pgf_radius(:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: sphi(:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: scon(:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: zet(:,:) ...
INTEGER,
OPTIONAL, POINTER
:: first_cgf(:,:) ...
INTEGER,
OPTIONAL, POINTER
:: first_sgf(:,:) ...
INTEGER,
OPTIONAL, POINTER
:: l(:,:) ...
INTEGER,
OPTIONAL, POINTER
:: last_cgf(:,:) ...
INTEGER,
OPTIONAL, POINTER
:: last_sgf(:,:) ...
INTEGER,
OPTIONAL, POINTER
:: n(:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: gcc(:,:,:) ...
INTEGER,
INTENT(out),
OPTIONAL
:: maxco ...
INTEGER,
INTENT(out),
OPTIONAL
:: maxl ...
INTEGER,
INTENT(out),
OPTIONAL
:: maxpgf ...
INTEGER,
INTENT(out),
OPTIONAL
:: maxsgf_set ...
INTEGER,
INTENT(out),
OPTIONAL
:: maxshell ...
INTEGER,
INTENT(out),
OPTIONAL
:: maxso ...
INTEGER,
INTENT(out),
OPTIONAL
:: nco_sum ...
INTEGER,
INTENT(out),
OPTIONAL
:: npgf_sum ...
INTEGER,
INTENT(out),
OPTIONAL
:: nshell_sum ...
INTEGER,
INTENT(in),
OPTIONAL
:: maxder ...
REAL(dp),
INTENT(out),
OPTIONAL
:: short_kind_radius ...

SUBROUTINEinit_aux_basis_set(gto_basis_set)

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Arguments:
POINTER
:: gto_basis_set ...

SUBROUTINEinit_cphi_and_sphi(gto_basis_set)

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Arguments:
POINTER
:: gto_basis_set ...

SUBROUTINEinit_orb_basis_set(gto_basis_set)

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Arguments:
POINTER
:: gto_basis_set ...

SUBROUTINEset_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, lmin, lx, ly, lz, m, ncgf_set, npgf, nsgf_set, nshell, cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, last_cgf, last_sgf, n, gcc, short_kind_radius)

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Arguments:
POINTER
:: gto_basis_set ...
INTENT(in),
OPTIONAL
:: name ...
INTENT(in),
OPTIONAL
:: aliases ...
INTEGER,
INTENT(in),
OPTIONAL
:: norm_type ...
REAL(dp),
INTENT(in),
OPTIONAL
:: kind_radius ...
INTEGER,
INTENT(in),
OPTIONAL
:: ncgf ...
INTEGER,
INTENT(in),
OPTIONAL
:: nset ...
INTEGER,
INTENT(in),
OPTIONAL
:: nsgf ...
CHARACTER(12),
OPTIONAL, POINTER
:: cgf_symbol(:) ...
CHARACTER(6),
OPTIONAL, POINTER
:: sgf_symbol(:) ...
REAL(dp),
OPTIONAL, POINTER
:: norm_cgf(:) ...
REAL(dp),
OPTIONAL, POINTER
:: set_radius(:) ...
INTEGER,
OPTIONAL, POINTER
:: lmax(:) ...
INTEGER,
OPTIONAL, POINTER
:: lmin(:) ...
INTEGER,
OPTIONAL, POINTER
:: lx(:) ...
INTEGER,
OPTIONAL, POINTER
:: ly(:) ...
INTEGER,
OPTIONAL, POINTER
:: lz(:) ...
INTEGER,
OPTIONAL, POINTER
:: m(:) ...
INTEGER,
OPTIONAL, POINTER
:: ncgf_set(:) ...
INTEGER,
OPTIONAL, POINTER
:: npgf(:) ...
INTEGER,
OPTIONAL, POINTER
:: nsgf_set(:) ...
INTEGER,
OPTIONAL, POINTER
:: nshell(:) ...
REAL(dp),
OPTIONAL, POINTER
:: cphi(:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: pgf_radius(:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: sphi(:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: scon(:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: zet(:,:) ...
INTEGER,
OPTIONAL, POINTER
:: first_cgf(:,:) ...
INTEGER,
OPTIONAL, POINTER
:: first_sgf(:,:) ...
INTEGER,
OPTIONAL, POINTER
:: l(:,:) ...
INTEGER,
OPTIONAL, POINTER
:: last_cgf(:,:) ...
INTEGER,
OPTIONAL, POINTER
:: last_sgf(:,:) ...
INTEGER,
OPTIONAL, POINTER
:: n(:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: gcc(:,:,:) ...
REAL(dp),
INTENT(in),
OPTIONAL
:: short_kind_radius ...

SUBROUTINEset_sto_basis_set(sto_basis_set, name, nshell, symbol, nq, lq, zet)

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Arguments:
POINTER
:: sto_basis_set ...
INTENT(in),
OPTIONAL
:: name ...
INTEGER,
INTENT(in),
OPTIONAL
:: nshell ...
CHARACTER(6),
OPTIONAL, POINTER
:: symbol(:) ...
INTEGER,
OPTIONAL, POINTER
:: nq(:) ...
INTEGER,
OPTIONAL, POINTER
:: lq(:) ...
REAL(dp),
OPTIONAL, POINTER
:: zet(:) ...

FUNCTIONsrules(z, ne, n, l)

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Return Value ::
REAL(dp)
Arguments:
INTEGER
:: z ...
INTEGER
:: ne(:,:) ...
INTEGER
:: n ...
INTEGER
:: l ...

SUBROUTINEwrite_gto_basis_set(gto_basis_set, output_unit, header)

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Arguments:
POINTER
:: gto_basis_set ...
INTEGER,
INTENT(in)
:: output_unit ...
CHARACTER(*),
OPTIONAL
:: header ...

SUBROUTINEwrite_orb_basis_set(orb_basis_set, output_unit, header)

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Arguments:
POINTER
:: orb_basis_set ...
INTEGER,
INTENT(in)
:: output_unit ...
CHARACTER(*),
OPTIONAL
:: header ...

SUBROUTINEread_gto_basis_set1(element_symbol, basis_set_name, gto_basis_set, para_env, dft_section)

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Arguments:
CHARACTER(*),
INTENT(in)
:: element_symbol ...
CHARACTER(*),
INTENT(in)
:: basis_set_name ...
POINTER
:: gto_basis_set ...
POINTER
:: para_env ...
POINTER
:: dft_section ...

SUBROUTINEread_gto_basis_set2(element_symbol, basis_type, gto_basis_set, basis_section, irep)

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Arguments:
CHARACTER(*),
INTENT(in)
:: element_symbol ...
CHARACTER(*),
INTENT(inout)
:: basis_type ...
POINTER
:: gto_basis_set ...
OPTIONAL, POINTER
:: basis_section ...
INTEGER
:: irep ...