basis_set_types.F File Reference

#include "../base/base_uses.f90"

Go to the source code of this file.

Data Types
type	basis_set_types::gto_basis_set_type
type	basis_set_types::gto_basis_set_p_type
type	basis_set_types::sto_basis_set_type
interface	basis_set_types::read_gto_basis_set

Modules
module	basis_set_types

Functions/Subroutines
subroutine, public	basis_set_types::allocate_gto_basis_set (gto_basis_set)
	...
subroutine, public	basis_set_types::deallocate_gto_basis_set (gto_basis_set)
	...
subroutine, public	basis_set_types::copy_gto_basis_set (basis_set_in, basis_set_out)
	...
subroutine, public	basis_set_types::create_primitive_basis_set (basis_set, pbasis, lmax)
	...
subroutine, public	basis_set_types::combine_basis_sets (basis_set, basis_set_add)
	...
subroutine, public	basis_set_types::get_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, npgf_seg_sum)
	...
subroutine, public	basis_set_types::init_aux_basis_set (gto_basis_set)
	...
subroutine, public	basis_set_types::init_cphi_and_sphi (gto_basis_set)
	...
subroutine, public	basis_set_types::init_orb_basis_set (gto_basis_set)
	Initialise a Gaussian-type orbital (GTO) basis set data set.
subroutine, public	basis_set_types::set_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)
	Set the components of Gaussian-type orbital (GTO) basis set data set.
subroutine, public	basis_set_types::write_gto_basis_set (gto_basis_set, output_unit, header)
	Write a Gaussian-type orbital (GTO) basis set data set to the output unit.
subroutine, public	basis_set_types::write_orb_basis_set (orb_basis_set, output_unit, header)
	Write a Gaussian-type orbital (GTO) basis set data set to the output unit.
subroutine, public	basis_set_types::allocate_sto_basis_set (sto_basis_set)
	...
subroutine, public	basis_set_types::deallocate_sto_basis_set (sto_basis_set)
	...
subroutine, public	basis_set_types::set_sto_basis_set (sto_basis_set, name, nshell, symbol, nq, lq, zet)
	...
subroutine, public	basis_set_types::read_sto_basis_set (element_symbol, basis_set_name, sto_basis_set, para_env, dft_section)
	...
subroutine, public	basis_set_types::create_gto_from_sto_basis (sto_basis_set, gto_basis_set, ngauss, ortho)
	...
pure real(dp) function, public	basis_set_types::srules (z, ne, n, l)
	...
subroutine, public	basis_set_types::sort_gto_basis_set (basis_set, sort_method)
	sort basis sets w.r.t. radius

Variables
integer, parameter, public	basis_set_types::basis_sort_default = 0
integer, parameter, public	basis_set_types::basis_sort_zet = 1