hartree_fock¶

The scf program performs Restricted Hartree-Fock calculations (the spatial part of the MOs is common for alpha and beta spinorbitals).

The Hartree-Fock algorithm is a SCF and therefore is based on the module_scf_utils` module.

The Fock matrix is defined in hartree_fock fock_matrix_hf.irp.f.

EZFIO parameters¶

energy¶: Energy HF

Programs¶

scf

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 Fock matrix in AO basis set

Needs:

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 Fock matrix in AO basis set

Needs:

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_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_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

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

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

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:

mo_guess_type
mo_one_e_integrals

Called by:

scf()

Calls:

ezfio_has_mo_basis_mo_coef()

huckel_guess()

mo_as_eigvectors_of_mo_matrix()

Touches:

fock_matrix_ao_alpha
fock_matrix_ao_alpha

mo_coef

mo_label

run:()¶

File : hartree_fock/scf.irp.f

subroutine run

Run SCF calculation

Needs:

scf_energy

mo_label

Called by:

pt2()

scf()

Calls:

ezfio_set_hartree_fock_energy()

roothaan_hall_scf()

Touches:

fock_matrix_ao_alpha
fock_matrix_ao_alpha

mo_coef
level_shift

mo_coef