hartree_fock
Quick description
The scf program performs Restricted Hartree-Fock calculations (the spatial part of the MOs is common for alpha and beta spinorbitals).
See also
To see the keywords/options associated to the SCF algorithm itself, see the documentation of the scf_utils module.
More advanced description
The Hartree-Fock algorithm is a SCF and therefore is based on the scf_utils module.
The Fock matrix is defined in fock_matrix_hf.irp.f
.
See also
For a more detailed description of the SCF structure, see the documentation of the scf_utils module.
EZFIO parameters
- energy
Energy HF
Programs
Providers
- ao_two_e_integral_alpha
File :
hartree_fock/fock_matrix_hf.irp.f
double precision, allocatable :: ao_two_e_integral_alpha (ao_num,ao_num) double precision, allocatable :: ao_two_e_integral_beta (ao_num,ao_num)
Alpha and Beta Fock matrices in AO basis set
Needs:
ao_coef_normalized_ordered_transp
ao_expo_ordered_transp
ao_integrals_map
ao_integrals_threshold
ao_nucl
ao_num
ao_overlap_abs
ao_power
ao_prim_num
ao_two_e_integral_schwartz
ao_two_e_integrals_in_map
do_direct_integrals
is_periodic
n_pt_max_integrals
nucl_coord
read_ao_two_e_integrals
scf_density_matrix_ao_alpha
scf_density_matrix_ao_beta
Needed by:
fock_matrix_ao_alpha
hf_energy
- ao_two_e_integral_beta
File :
hartree_fock/fock_matrix_hf.irp.f
double precision, allocatable :: ao_two_e_integral_alpha (ao_num,ao_num) double precision, allocatable :: ao_two_e_integral_beta (ao_num,ao_num)
Alpha and Beta Fock matrices in AO basis set
Needs:
ao_coef_normalized_ordered_transp
ao_expo_ordered_transp
ao_integrals_map
ao_integrals_threshold
ao_nucl
ao_num
ao_overlap_abs
ao_power
ao_prim_num
ao_two_e_integral_schwartz
ao_two_e_integrals_in_map
do_direct_integrals
is_periodic
n_pt_max_integrals
nucl_coord
read_ao_two_e_integrals
scf_density_matrix_ao_alpha
scf_density_matrix_ao_beta
Needed by:
fock_matrix_ao_alpha
hf_energy
- extra_e_contrib_density
File :
hartree_fock/hf_energy.irp.f
double precision :: extra_e_contrib_density
Extra contribution to the SCF energy coming from the density.
For a Hartree-Fock calculation: extra_e_contrib_density = 0
For a Kohn-Sham or Range-separated Kohn-Sham: the exchange/correlation - trace of the V_xc potential
Needed by:
scf_energy
- fock_matrix_ao_alpha
File :
hartree_fock/fock_matrix_hf.irp.f
double precision, allocatable :: fock_matrix_ao_alpha (ao_num,ao_num) double precision, allocatable :: fock_matrix_ao_beta (ao_num,ao_num)
Alpha Fock matrix in AO basis set
Needs:
ao_num
ao_one_e_integrals
ao_two_e_integral_alpha
Needed by:
fock_matrix_ao
fock_matrix_mo_alpha
fock_matrix_mo_beta
scf_energy
- fock_matrix_ao_beta
File :
hartree_fock/fock_matrix_hf.irp.f
double precision, allocatable :: fock_matrix_ao_alpha (ao_num,ao_num) double precision, allocatable :: fock_matrix_ao_beta (ao_num,ao_num)
Alpha Fock matrix in AO basis set
Needs:
ao_num
ao_one_e_integrals
ao_two_e_integral_alpha
Needed by:
fock_matrix_ao
fock_matrix_mo_alpha
fock_matrix_mo_beta
scf_energy
- hf_energy
File :
hartree_fock/hf_energy.irp.f
double precision :: hf_energy double precision :: hf_two_electron_energy double precision :: hf_one_electron_energy
Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
Needs:
ao_num
ao_one_e_integrals
ao_two_e_integral_alpha
nuclear_repulsion
scf_density_matrix_ao_alpha
scf_density_matrix_ao_beta
- hf_one_electron_energy
File :
hartree_fock/hf_energy.irp.f
double precision :: hf_energy double precision :: hf_two_electron_energy double precision :: hf_one_electron_energy
Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
Needs:
ao_num
ao_one_e_integrals
ao_two_e_integral_alpha
nuclear_repulsion
scf_density_matrix_ao_alpha
scf_density_matrix_ao_beta
- hf_two_electron_energy
File :
hartree_fock/hf_energy.irp.f
double precision :: hf_energy double precision :: hf_two_electron_energy double precision :: hf_one_electron_energy
Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
Needs:
ao_num
ao_one_e_integrals
ao_two_e_integral_alpha
nuclear_repulsion
scf_density_matrix_ao_alpha
scf_density_matrix_ao_beta
Subroutines / functions
- create_guess:
File :
hartree_fock/scf.irp.f
subroutine create_guess
Create a MO guess if no MOs are present in the EZFIO directory
Needs:
ao_num
ao_ortho_lowdin_coef
ezfio_filename
mo_coef
mo_guess_type
mo_label
mo_num
mo_one_e_integrals
Called by:
scf()
Calls:
ezfio_has_mo_basis_mo_coef()
huckel_guess()
mo_as_eigvectors_of_mo_matrix()
restore_symmetry()
Touches:
fock_matrix_ao_alpha
fock_matrix_ao_alpha
mo_coef
mo_label