tools

Useful tools are grouped in this module.

Programs

• diagonalize_h

• fcidump

• four_idx_transform

• molden

• print_ci_vectors

• print_e_conv

• print_wf

• rotate_mos

• save_natorb

• save_one_e_dm

• save_ortho_mos

• sort_by_fock_energies

• swap_mos

• write_integrals_erf

Subroutines / functions

print_energy:

File : print_energy.irp.f

subroutine print_energy

Prints the energy of the wave function stored in the EZFIO directory.

Needs:

n_states

read_wf

Calls:

run()

Touches:

read_wf

print_hamiltonian:

File : print_hamiltonian.irp.f

subroutine print_hamiltonian

Prints the Hamiltonian matrix defined in the space of determinants present in the EZFIO directory.

Needs:

read_wf

Calls:

run()

Touches:

read_wf

routine:

File : write_integrals_erf.irp.f

subroutine routine

Called by:

diagonalize_h() print_ci_vectors()

print_wf()

write_integrals_erf()

Calls:

save_erf_two_e_integrals_ao()

save_erf_two_e_integrals_mo()

routine_e_conv:

File : print_e_conv.irp.f

subroutine routine_e_conv

routine called by print_e_conv()

Needs:

ezfio_filename

n_states

Called by:

print_e_conv()

Calls:

ezfio_get_iterations_energy_iterations() ezfio_get_iterations_n_det_iterations()

ezfio_get_iterations_n_iter()

ezfio_get_iterations_pt2_iterations()

routine_save_one_e_dm:

File : save_one_e_dm.irp.f

subroutine routine_save_one_e_dm

routine called by save_one_e_dm()

Needs:

one_e_dm_ao_alpha

one_e_dm_mo_alpha

Called by:

save_one_e_dm()

Calls:

ezfio_set_aux_quantities_data_one_e_dm_alpha_ao() ezfio_set_aux_quantities_data_one_e_dm_alpha_mo()

ezfio_set_aux_quantities_data_one_e_dm_beta_ao()

ezfio_set_aux_quantities_data_one_e_dm_beta_mo()

run:

File : print_hamiltonian.irp.f

subroutine run

Needs:

n_det

n_int

psi_det

Called by:

print_energy() print_hamiltonian()

pt2()

scf()

Calls:

i_h_j()