tools

Useful tools are grouped in this module.

Programs

• attachement_orb

• cas_complete

• diagonalize_h

• fcidump

• fcidump_pyscf

• four_idx_transform

• guess_hcore

• guess_huckel

• molden

• print_ci_vectors

• print_detweights

• print_dipole

• print_energy

• print_hamiltonian

• print_sorted_wf_coef

• print_var_energy

• print_wf

• rotate_mos

• save_natorb

• save_natorb_no_ov_rot

• save_natorb_no_ref

• save_one_e_dm

• save_ortho_mos

• sort_by_fock_energies

• sort_wf

• swap_mos

• truncate_wf

• write_integrals_erf

Subroutines / functions

molden_attachment:

File : attachement_orb.irp.f

subroutine molden_attachment

Produces a Molden file

Needs:

ao_coef ao_expo ao_l ao_num ao_power

ao_prim_num attachment_numbers_sorted attachment_orbitals element_name ezfio_filename

n_attachment nucl_charge nucl_coord nucl_list_shell_aos nucl_num

Called by:

attachement_orb()

Calls:

isort()

print_exc:

File : print_detweights.irp.f

subroutine print_exc()

Needs:

n_det

n_int

psi_det

Called by:

print_detweights()

Calls:

get_excitation_degree()

routine_s2:

File : truncate_wf.irp.f

subroutine routine_s2

Needs:

det_to_configuration n_det n_int

n_states psi_coef

psi_det weight_configuration

Called by:

truncate_wf()

Calls:

save_wavefunction_general()

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()