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(git:15c1bfc)
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Define the atom type and its sub types. More...
Data Types | |
type | atom_basis_type |
Provides all information about a basis set. More... | |
type | atom_ecppot_type |
type | atom_gthpot_type |
Provides all information about a pseudopotential. More... | |
type | 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_integrals |
type | atom_optimization_type |
Information on optimization procedure. More... | |
type | atom_orbitals |
Holds atomic orbitals and energies. More... | |
type | atom_p_type |
type | atom_potential_type |
type | atom_sgppot_type |
type | atom_state |
Provides all information on states and occupation. More... | |
type | atom_type |
Provides all information about an atomic kind. More... | |
type | eri |
Holds atomic integrals. More... | |
type | opgrid_type |
Operator grids. More... | |
type | opmat_type |
Operator matrices. More... | |
Functions/Subroutines | |
subroutine, public | init_atom_basis (basis, basis_section, zval, btyp) |
Initialize the basis for the atomic code. | |
subroutine, public | init_atom_basis_default_pp (basis) |
... | |
subroutine, public | atom_basis_gridrep (basis, gbasis, r, rab) |
... | |
subroutine, public | release_atom_basis (basis) |
... | |
subroutine, public | create_atom_type (atom) |
... | |
subroutine, public | release_atom_type (atom) |
... | |
subroutine, public | 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 | create_atom_orbs (orbs, mbas, mo) |
... | |
subroutine, public | release_atom_orbs (orbs) |
... | |
subroutine, public | setup_hf_section (hf_frac, do_hfx, atom, xc_section, extype) |
... | |
subroutine, public | create_opmat (opmat, n, lmax) |
... | |
subroutine, public | release_opmat (opmat) |
... | |
subroutine, public | create_opgrid (opgrid, grid) |
... | |
subroutine, public | release_opgrid (opgrid) |
... | |
subroutine, public | clementi_geobas (zval, cval, aval, ngto, ival) |
... | |
subroutine, public | read_atom_opt_section (optimization, opt_section) |
... | |
subroutine, public | init_atom_potential (potential, potential_section, zval) |
... | |
subroutine, public | release_atom_potential (potential) |
... | |
subroutine, public | read_ecp_potential (element_symbol, potential, pseudo_name, pseudo_file, potential_section) |
... | |
logical function, public | atom_compare_grids (grid1, grid2) |
... | |
Variables | |
integer, parameter, public | lmat = 5 |
integer, parameter, public | gto_basis = 100 |
integer, parameter, public | cgto_basis = 101 |
integer, parameter, public | sto_basis = 102 |
integer, parameter, public | num_basis = 103 |
Define the atom type and its sub types.
subroutine, public atom_types::init_atom_basis | ( | type(atom_basis_type), intent(inout) | basis, |
type(section_vals_type), pointer | basis_section, | ||
integer, intent(in) | zval, | ||
character(len=2) | btyp | ||
) |
Initialize the basis for the atomic code.
basis | ... |
basis_section | ... |
zval | ... |
btyp | ... |
A universal Gaussian basis set is developed that leads to relativistic Dirac-Fock SCF energies of comparable accuracy as that obtained by the accurate numerical finite-difference method (GRASP2 package) [J. Phys. B 25, 1 (1992)]. The Gaussian-type functions of our universal basis set satisfy the relativistic boundary conditions associated with the finite nuclear model for a finite speed of light and conform to the so-called kinetic balance at the nonrelativistic limit. We attribute the exceptionally high accuracy obtained in our calculations to the fact that the representation of the relativistic dynamics of an electron in a spherical ball finite nucleus near the origin in terms of our universal Gaussian basis set is as accurate as that provided by the numerical finite-difference method. Results of the Dirac-Fock-Coulomb energies for a number of atoms up to No (Z=102) and some negative ions are presented and compared with the recent results obtained with the numerical finite-difference method and geometrical Gaussian basis sets by Parpia, Mohanty, and Clementi [J. Phys. B 25, 1 (1992)]. The accuracy of our calculations is estimated to be within a few parts in 109 for all the atomic systems studied.
Definition at line 377 of file atom_types.F.
subroutine, public atom_types::init_atom_basis_default_pp | ( | type(atom_basis_type), intent(inout) | basis | ) |
...
basis | ... |
Definition at line 709 of file atom_types.F.
subroutine, public atom_types::atom_basis_gridrep | ( | type(atom_basis_type), intent(in) | basis, |
type(atom_basis_type), intent(inout) | gbasis, | ||
real(kind=dp), dimension(:), intent(in) | r, | ||
real(kind=dp), dimension(:), intent(in) | rab | ||
) |
...
basis | ... |
gbasis | ... |
r | ... |
rab | ... |
Definition at line 780 of file atom_types.F.
subroutine, public atom_types::release_atom_basis | ( | type(atom_basis_type), intent(inout) | basis | ) |
...
basis | ... |
Definition at line 912 of file atom_types.F.
subroutine, public atom_types::create_atom_type | ( | type(atom_type), pointer | atom | ) |
...
atom | ... |
Definition at line 946 of file atom_types.F.
subroutine, public atom_types::release_atom_type | ( | type(atom_type), pointer | atom | ) |
...
atom | ... |
Definition at line 970 of file atom_types.F.
subroutine, public atom_types::set_atom | ( | type(atom_type), pointer | atom, |
type(atom_basis_type), optional, pointer | basis, | ||
type(atom_state), optional, pointer | state, | ||
type(atom_integrals), optional, pointer | integrals, | ||
type(atom_orbitals), optional, pointer | orbitals, | ||
type(atom_potential_type), optional, pointer | potential, | ||
integer, intent(in), optional | zcore, | ||
logical, intent(in), optional | pp_calc, | ||
logical, intent(in), optional | do_zmp, | ||
logical, intent(in), optional | doread, | ||
logical, intent(in), optional | read_vxc, | ||
integer, intent(in), optional | method_type, | ||
integer, intent(in), optional | relativistic, | ||
integer, intent(in), optional | coulomb_integral_type, | ||
integer, intent(in), optional | exchange_integral_type, | ||
type(opmat_type), optional, pointer | fmat | ||
) |
...
atom | ... |
basis | ... |
state | ... |
integrals | ... |
orbitals | ... |
potential | ... |
zcore | ... |
pp_calc | ... |
do_zmp | ... |
doread | ... |
read_vxc | ... |
method_type | ... |
relativistic | ... |
coulomb_integral_type | ... |
exchange_integral_type | ... |
fmat | ... |
Definition at line 1010 of file atom_types.F.
subroutine, public atom_types::create_atom_orbs | ( | type(atom_orbitals), pointer | orbs, |
integer, intent(in) | mbas, | ||
integer, intent(in) | mo | ||
) |
...
orbs | ... |
mbas | ... |
mo | ... |
Definition at line 1057 of file atom_types.F.
subroutine, public atom_types::release_atom_orbs | ( | type(atom_orbitals), pointer | orbs | ) |
...
orbs | ... |
Definition at line 1106 of file atom_types.F.
subroutine, public atom_types::setup_hf_section | ( | real(kind=dp), intent(out) | hf_frac, |
logical, intent(out) | do_hfx, | ||
type(atom_type), intent(in), pointer | atom, | ||
type(section_vals_type), pointer | xc_section, | ||
integer, intent(in) | extype | ||
) |
...
hf_frac | ... |
do_hfx | ... |
atom | ... |
xc_section | ... |
extype | ... |
Definition at line 1172 of file atom_types.F.
subroutine, public atom_types::create_opmat | ( | type(opmat_type), pointer | opmat, |
integer, dimension(0:lmat), intent(in) | n, | ||
integer, intent(in), optional | lmax | ||
) |
...
opmat | ... |
n | ... |
lmax | ... |
Definition at line 1342 of file atom_types.F.
subroutine, public atom_types::release_opmat | ( | type(opmat_type), pointer | opmat | ) |
...
opmat | ... |
Definition at line 1370 of file atom_types.F.
subroutine, public atom_types::create_opgrid | ( | type(opgrid_type), pointer | opgrid, |
type(grid_atom_type), pointer | grid | ||
) |
...
opgrid | ... |
grid | ... |
Definition at line 1387 of file atom_types.F.
subroutine, public atom_types::release_opgrid | ( | type(opgrid_type), pointer | opgrid | ) |
...
opgrid | ... |
Definition at line 1410 of file atom_types.F.
subroutine, public atom_types::clementi_geobas | ( | integer, intent(in) | zval, |
real(dp), intent(out) | cval, | ||
real(dp), intent(out) | aval, | ||
integer, dimension(0:lmat), intent(out) | ngto, | ||
integer, dimension(0:lmat), intent(out) | ival | ||
) |
...
zval | ... |
cval | ... |
aval | ... |
ngto | ... |
ival | ... |
Definition at line 1430 of file atom_types.F.
subroutine, public atom_types::read_atom_opt_section | ( | type(atom_optimization_type), intent(inout) | optimization, |
type(section_vals_type), pointer | opt_section | ||
) |
...
optimization | ... |
opt_section | ... |
Definition at line 2397 of file atom_types.F.
subroutine, public atom_types::init_atom_potential | ( | type(atom_potential_type), intent(inout) | potential, |
type(section_vals_type), pointer | potential_section, | ||
integer, intent(in) | zval | ||
) |
...
potential | ... |
potential_section | ... |
zval | ... |
Definition at line 2423 of file atom_types.F.
subroutine, public atom_types::release_atom_potential | ( | type(atom_potential_type), intent(inout) | potential | ) |
...
potential | ... |
Definition at line 2523 of file atom_types.F.
subroutine, public atom_types::read_ecp_potential | ( | character(len=*), intent(in) | element_symbol, |
type(atom_ecppot_type), intent(inout) | potential, | ||
character(len=*), intent(in) | pseudo_name, | ||
character(len=*), intent(in) | pseudo_file, | ||
type(section_vals_type), pointer | potential_section | ||
) |
...
element_symbol | ... |
potential | ... |
pseudo_name | ... |
pseudo_file | ... |
potential_section | ... |
Definition at line 2881 of file atom_types.F.
logical function, public atom_types::atom_compare_grids | ( | type(grid_atom_type) | grid1, |
type(grid_atom_type) | grid2 | ||
) |
...
grid1 | ... |
grid2 | ... |
Definition at line 3064 of file atom_types.F.
integer, parameter, public atom_types::lmat = 5 |
Definition at line 67 of file atom_types.F.
integer, parameter, public atom_types::gto_basis = 100 |
Definition at line 69 of file atom_types.F.
integer, parameter, public atom_types::cgto_basis = 101 |
Definition at line 69 of file atom_types.F.
integer, parameter, public atom_types::sto_basis = 102 |
Definition at line 69 of file atom_types.F.
integer, parameter, public atom_types::num_basis = 103 |
Definition at line 69 of file atom_types.F.