atom_types.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
type	atom_types::atom_basis_type
	Provides all information about a basis set. More...
type	atom_types::atom_gthpot_type
	Provides all information about a pseudopotential. More...
type	atom_types::atom_ecppot_type
type	atom_types::atom_sgppot_type
type	atom_types::atom_potential_type
type	atom_types::atom_hfx_type
	Provides info about hartree-fock exchange (For now, we only support potentials that can be represented with Coulomb and longrange-coulomb potential) More...
type	atom_types::atom_state
	Provides all information on states and occupation. More...
type	atom_types::eri
	Holds atomic integrals. More...
type	atom_types::atom_integrals
type	atom_types::atom_orbitals
	Holds atomic orbitals and energies. More...
type	atom_types::opmat_type
	Operator matrices. More...
type	atom_types::opgrid_type
	Operator grids. More...
type	atom_types::atom_optimization_type
	Information on optimization procedure. More...
type	atom_types::atom_type
	Provides all information about an atomic kind. More...
type	atom_types::atom_p_type
interface	atom_types::read_ecp_potential

Modules
module	atom_types
	Define the atom type and its sub types.

Functions/Subroutines
subroutine, public	atom_types::init_atom_basis (basis, basis_section, zval, btyp)
	Initialize the basis for the atomic code.
subroutine, public	atom_types::init_atom_basis_default_pp (basis)
	...
subroutine, public	atom_types::atom_basis_gridrep (basis, gbasis, r, rab)
	...
subroutine, public	atom_types::release_atom_basis (basis)
	...
subroutine, public	atom_types::create_atom_type (atom)
	...
subroutine, public	atom_types::release_atom_type (atom)
	...
subroutine, public	atom_types::set_atom (atom, basis, state, integrals, orbitals, potential, zcore, pp_calc, do_zmp, doread, read_vxc, method_type, relativistic, coulomb_integral_type, exchange_integral_type, fmat)
	...
subroutine, public	atom_types::create_atom_orbs (orbs, mbas, mo)
	...
subroutine, public	atom_types::release_atom_orbs (orbs)
	...
subroutine, public	atom_types::setup_hf_section (hf_frac, do_hfx, atom, xc_section, extype)
	...
subroutine, public	atom_types::create_opmat (opmat, n, lmax)
	...
subroutine, public	atom_types::release_opmat (opmat)
	...
subroutine, public	atom_types::create_opgrid (opgrid, grid)
	...
subroutine, public	atom_types::release_opgrid (opgrid)
	...
subroutine, public	atom_types::clementi_geobas (zval, cval, aval, ngto, ival)
	...
subroutine, public	atom_types::read_atom_opt_section (optimization, opt_section)
	...
subroutine, public	atom_types::init_atom_potential (potential, potential_section, zval)
	...
subroutine, public	atom_types::release_atom_potential (potential)
	...
logical function, public	atom_types::atom_compare_grids (grid1, grid2)
	...

Variables
integer, parameter, public	atom_types::lmat = 5
integer, parameter, public	atom_types::gto_basis = 100
integer, parameter, public	atom_types::cgto_basis = 101
integer, parameter, public	atom_types::sto_basis = 102
integer, parameter, public	atom_types::num_basis = 103