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

• 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 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_alpha_chol ao_two_e_integral_schwartz ao_two_e_integrals_in_map do_ao_cholesky 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 use_cgtos use_only_lr

Needed by:

fock_matrix_ao_alpha

hf_energy

ao_two_e_integral_alpha_chol

File : hartree_fock/fock_matrix_hf.irp.f

double precision, allocatable   :: ao_two_e_integral_alpha_chol (ao_num,ao_num)
double precision, allocatable   :: ao_two_e_integral_beta_chol  (ao_num,ao_num)

Alpha and Beta Fock matrices in AO basis set

Needs:

ao_num cholesky_ao_num elec_alpha_num

elec_beta_num qp_max_mem scf_density_matrix_ao

scf_density_matrix_ao_alpha scf_density_matrix_ao_beta

Needed by:

ao_two_e_integral_alpha

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_alpha_chol ao_two_e_integral_schwartz ao_two_e_integrals_in_map do_ao_cholesky 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 use_cgtos use_only_lr

Needed by:

fock_matrix_ao_alpha

hf_energy

ao_two_e_integral_beta_chol

File : hartree_fock/fock_matrix_hf.irp.f

double precision, allocatable   :: ao_two_e_integral_alpha_chol (ao_num,ao_num)
double precision, allocatable   :: ao_two_e_integral_beta_chol  (ao_num,ao_num)

Alpha and Beta Fock matrices in AO basis set

Needs:

ao_num cholesky_ao_num elec_alpha_num

elec_beta_num qp_max_mem scf_density_matrix_ao

scf_density_matrix_ao_alpha scf_density_matrix_ao_beta

Needed by:

ao_two_e_integral_alpha

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 mcscf_fock_alpha_ao

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 mcscf_fock_alpha_ao

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_kinetic_energy

File : hartree_fock/hf_energy.irp.f

double precision        :: hf_kinetic_energy
double precision        :: hf_n_e_energy

Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.

Needs:

ao_integrals_n_e ao_kinetic_integrals

ao_num scf_density_matrix_ao_alpha

scf_density_matrix_ao_beta

hf_n_e_energy

File : hartree_fock/hf_energy.irp.f

double precision        :: hf_kinetic_energy
double precision        :: hf_n_e_energy

Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.

Needs:

ao_integrals_n_e ao_kinetic_integrals

ao_num 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 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

main:

File : hartree_fock/print_scf_int.irp.f

subroutine main()

Needs:

ao_integrals_map ao_num ao_one_e_integrals

fock_matrix_ao fock_matrix_mo_alpha

scf_density_matrix_ao_alpha scf_density_matrix_ao_beta

Called by:

print_scf_int()

print_fock_diag:

File : hartree_fock/print_fock_diag.irp.f

subroutine print_fock_diag

Needs:

fock_matrix_mo

mo_num

print_pseudo_overlap:

File : hartree_fock/print_pseudo_overlap.irp.f

subroutine print_pseudo_overlap

Needs:

ao_num ao_overlap

list_core mo_coef

mo_num n_core_orb

print_scf_int:

File : hartree_fock/print_scf_int.irp.f

subroutine print_scf_int

Calls:

main()

run:

File : hartree_fock/scf.irp.f

subroutine run

Run SCF calculation

Needs:

json_int_fmt json_unit

mo_label

scf_energy

Called by:

casscf()

scf()

Calls:

ezfio_set_hartree_fock_energy()

json_close()

roothaan_hall_scf()

Touches:

fock_matrix_ao_alpha fock_matrix_ao_alpha

mo_coef level_shift

mo_coef