tools

Useful tools are grouped in this module.

Programs

• diagonalize_h
• fcidump
• four_idx_transform
• molden
• print_e_conv
• print_wf
• save_natorb
• save_one_e_dm
• save_ortho_mos
• write_integrals_erf

Subroutines / functions

routine:()

File : write_integrals_erf.irp.f

subroutine routine

Called by:

diagonalize_h()

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:

n_states

ezfio_filename

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_mo_alpha

Called by:

save_one_e_dm()

Calls:

ezfio_set_aux_quantities_data_one_e_dm_alpha_mo()

ezfio_set_aux_quantities_data_one_e_dm_beta_mo()

write_ao_basis:()

File : molden.irp.f

subroutine write_Ao_basis(i_unit_output)

Needs:

nucl_list_shell_aos ao_coef ao_num

ao_prim_num nucl_charge ao_l

ao_expo element_name nucl_num

Called by:

molden()

write_geometry:()

File : molden.irp.f

subroutine write_geometry(i_unit_output)

Needs:

nucl_coord nucl_charge

element_name

nucl_num

Called by:

molden()

write_intro_gamess:()

File : molden.irp.f

subroutine write_intro_gamess(i_unit_output)

Called by:

molden()

write_mo_basis:()

File : molden.irp.f

subroutine write_Mo_basis(i_unit_output)

Needs:

mo_num mo_coef ao_num

ao_l_char_space nucl_charge

ao_nucl element_name

Called by:

molden()