ezfio_files

This modules essentially contains the name of the EZFIO directory in the ezfio_filename variable. This is read as the first argument of the command-line, or as the QP_INPUT environment variable.

Providers

ezfio_filename

File : ezfio_files/ezfio.irp.f

character*(128) :: ezfio_filename

Name of EZFIO file. It is obtained from the QPACKAGE_INPUT environment variable if it is set, or as the 1st argument of the command line.

Needs:

mpi_initialized

Needed by:

ao_cartesian ao_coef ao_expo ao_integrals_threshold ao_md5 ao_nucl ao_num ao_power ao_prim_num ao_two_e_integrals_erf_in_map ao_two_e_integrals_in_map cas_bitmask correlation_energy_ratio_max data_energy_proj data_energy_var data_one_e_dm_alpha_ao data_one_e_dm_alpha_mo data_one_e_dm_beta_ao data_one_e_dm_beta_mo davidson_sze_max disk_access_nuclear_repulsion disk_based_davidson distributed_davidson do_direct_integrals do_pseudo do_pt2 elec_alpha_num elec_beta_num elec_num energy_iterations ezfio_work_dir frozen_orb_scf generators_bitmask generators_bitmask_restart h0_type io_ao_integrals_e_n io_ao_integrals_kinetic io_ao_integrals_overlap

io_ao_integrals_pseudo io_ao_one_e_integrals io_ao_two_e_integrals io_ao_two_e_integrals_erf io_mo_integrals_e_n io_mo_integrals_kinetic io_mo_integrals_pseudo io_mo_one_e_integrals io_mo_two_e_integrals io_mo_two_e_integrals_erf level_shift max_dim_diis mo_class mo_coef mo_guess_type mo_integrals_threshold mo_label mo_num mo_occ mo_two_e_integrals_erf_in_map mo_two_e_integrals_in_map mu_erf n_cas_bitmask n_det n_det_iterations n_det_max n_det_max_full n_det_print_wf n_generators_bitmask n_generators_bitmask_restart n_it_scf_max n_iter n_states n_states_diag no_ivvv_integrals no_vvv_integrals no_vvvv_integrals nucl_charge

nucl_charge_remove nucl_coord nucl_label nucl_num only_expected_s2 pseudo_dz_k pseudo_dz_kl pseudo_grid_rmax pseudo_grid_size pseudo_klocmax pseudo_kmax pseudo_lmax pseudo_n_k pseudo_n_kl pseudo_sym pseudo_v_k pseudo_v_kl psi_coef psi_det psi_det_size pt2_iterations pt2_max pt2_relative_error qp_stop_filename read_wf s2_eig scf_algorithm selection_factor state_following target_energy thresh_scf thresh_sym threshold_davidson threshold_diis threshold_generators variance_max weight_one_e_dm weight_selection

ezfio_work_dir

File : ezfio_files/ezfio.irp.f

character*(128) :: ezfio_work_dir

EZFIO/work/

Needs:

ezfio_filename

file_lock

File : ezfio_files/lock.irp.f

integer(omp_lock_kind)  :: file_lock

OpenMP Lock for I/O

output_cpu_time_0

File : ezfio_files/output.irp.f

double precision        :: output_wall_time_0
double precision        :: output_cpu_time_0

Initial CPU and wall times when printing in the output files

Needed by:

ao_cartesian ao_coef ao_expo ao_integrals_threshold ao_md5 ao_nucl ao_num ao_power ao_prim_num ci_energy correlation_energy_ratio_max data_energy_proj data_energy_var data_one_e_dm_alpha_ao data_one_e_dm_alpha_mo data_one_e_dm_beta_ao data_one_e_dm_beta_mo davidson_sze_max disk_access_nuclear_repulsion disk_based_davidson distributed_davidson do_direct_integrals do_pseudo do_pt2 elec_alpha_num elec_beta_num energy_iterations frozen_orb_scf h0_type io_ao_integrals_e_n io_ao_integrals_kinetic io_ao_integrals_overlap io_ao_integrals_pseudo

io_ao_one_e_integrals io_ao_two_e_integrals io_ao_two_e_integrals_erf io_mo_integrals_e_n io_mo_integrals_kinetic io_mo_integrals_pseudo io_mo_one_e_integrals io_mo_two_e_integrals io_mo_two_e_integrals_erf level_shift max_dim_diis mo_class mo_guess_type mo_integrals_threshold mu_erf n_det_generators n_det_iterations n_det_max n_det_max_full n_det_print_wf n_det_selectors n_it_scf_max n_iter n_states n_states_diag no_ivvv_integrals no_vvv_integrals no_vvvv_integrals nucl_charge nucl_charge_remove nucl_coord nucl_label

nucl_num nuclear_repulsion only_expected_s2 pseudo_dz_k pseudo_dz_kl pseudo_grid_rmax pseudo_grid_size pseudo_klocmax pseudo_kmax pseudo_lmax pseudo_n_k pseudo_n_kl pseudo_sym pseudo_v_k pseudo_v_kl pt2_iterations pt2_max pt2_relative_error read_wf s2_eig scf_algorithm selection_factor state_following target_energy thresh_scf thresh_sym threshold_davidson threshold_diis threshold_generators variance_max weight_one_e_dm weight_selection

output_wall_time_0

File : ezfio_files/output.irp.f

double precision        :: output_wall_time_0
double precision        :: output_cpu_time_0

Initial CPU and wall times when printing in the output files

Needed by:

ao_cartesian ao_coef ao_expo ao_integrals_threshold ao_md5 ao_nucl ao_num ao_power ao_prim_num ci_energy correlation_energy_ratio_max data_energy_proj data_energy_var data_one_e_dm_alpha_ao data_one_e_dm_alpha_mo data_one_e_dm_beta_ao data_one_e_dm_beta_mo davidson_sze_max disk_access_nuclear_repulsion disk_based_davidson distributed_davidson do_direct_integrals do_pseudo do_pt2 elec_alpha_num elec_beta_num energy_iterations frozen_orb_scf h0_type io_ao_integrals_e_n io_ao_integrals_kinetic io_ao_integrals_overlap io_ao_integrals_pseudo

io_ao_one_e_integrals io_ao_two_e_integrals io_ao_two_e_integrals_erf io_mo_integrals_e_n io_mo_integrals_kinetic io_mo_integrals_pseudo io_mo_one_e_integrals io_mo_two_e_integrals io_mo_two_e_integrals_erf level_shift max_dim_diis mo_class mo_guess_type mo_integrals_threshold mu_erf n_det_generators n_det_iterations n_det_max n_det_max_full n_det_print_wf n_det_selectors n_it_scf_max n_iter n_states n_states_diag no_ivvv_integrals no_vvv_integrals no_vvvv_integrals nucl_charge nucl_charge_remove nucl_coord nucl_label

nucl_num nuclear_repulsion only_expected_s2 pseudo_dz_k pseudo_dz_kl pseudo_grid_rmax pseudo_grid_size pseudo_klocmax pseudo_kmax pseudo_lmax pseudo_n_k pseudo_n_kl pseudo_sym pseudo_v_k pseudo_v_kl pt2_iterations pt2_max pt2_relative_error read_wf s2_eig scf_algorithm selection_factor state_following target_energy thresh_scf thresh_sym threshold_davidson threshold_diis threshold_generators variance_max weight_one_e_dm weight_selection

qp_kill_filename

File : ezfio_files/qp_stop.irp.f

character*(128) :: qp_stop_filename
character*(128) :: qp_kill_filename
integer :: qp_stop_variable

Name of the file to check for qp stop

Needs:

ezfio_filename

qp_stop_filename

File : ezfio_files/qp_stop.irp.f

character*(128) :: qp_stop_filename
character*(128) :: qp_kill_filename
integer :: qp_stop_variable

Name of the file to check for qp stop

Needs:

ezfio_filename

qp_stop_variable

File : ezfio_files/qp_stop.irp.f

character*(128) :: qp_stop_filename
character*(128) :: qp_kill_filename
integer :: qp_stop_variable

Name of the file to check for qp stop

Needs:

ezfio_filename

Subroutines / functions

getunitandopen:

File : ezfio_files/get_unit_and_open.irp.f

integer function getUnitAndOpen(f,mode)

F:

file name

Mode:

‘R’ : READ, UNFORMATTED ‘W’ : WRITE, UNFORMATTED ‘r’ : READ, FORMATTED ‘w’ : WRITE, FORMATTED ‘a’ : APPEND, FORMATTED ‘x’ : READ/WRITE, FORMATTED

qp_stop:

File : ezfio_files/qp_stop.irp.f

logical function qp_stop()

Checks if the qp_stop command was invoked for the clean termination of the program

Needs:

qp_stop_filename

write_bool:

File : ezfio_files/output.irp.f

subroutine write_bool(iunit,value,label)

Write an logical value in output

Needs:

mpi_master

write_double:

File : ezfio_files/output.irp.f

subroutine write_double(iunit,value,label)

Write a double precision value in output

Needs:

mpi_master

Called by:

ci_energy damping_scf() davidson_diag_hjj_sjj() nuclear_repulsion

psi_coef_max pt2_e0_denominator roothaan_hall_scf() run_cipsi()

run_slave_main() run_stochastic_cipsi() zmq_pt2() zmq_selection()

write_int:

File : ezfio_files/output.irp.f

subroutine write_int(iunit,value,label)

Write an integer value in output

Needs:

mpi_master

Called by:

davidson_diag_hjj_sjj() make_s2_eigenfunction() mo_num n_cas_bitmask n_core_orb n_det n_det_generators n_det_selectors

n_generators_bitmask n_generators_bitmask_restart n_int nthreads_davidson nthreads_pt2 psi_cas psi_det_alpha_unique psi_det_beta_unique

psi_det_size pt2_f pt2_n_teeth qp_max_mem remove_small_contributions() save_wavefunction_general() save_wavefunction_specified() zmq_pt2()

write_time:

File : ezfio_files/output.irp.f

subroutine write_time(iunit)

Write a time stamp in the output for chronological reconstruction

Needs:

output_wall_time_0

mpi_master

Called by:

ao_cartesian ao_coef ao_expo ao_integrals_threshold ao_md5 ao_nucl ao_num ao_power ao_prim_num ci_energy correlation_energy_ratio_max damping_scf() data_energy_proj data_energy_var data_one_e_dm_alpha_ao data_one_e_dm_alpha_mo data_one_e_dm_beta_ao data_one_e_dm_beta_mo davidson_diag_hjj_sjj() davidson_sze_max disk_access_nuclear_repulsion disk_based_davidson distributed_davidson do_direct_integrals do_pseudo do_pt2 elec_alpha_num elec_beta_num energy_iterations frozen_orb_scf h0_type io_ao_integrals_e_n io_ao_integrals_kinetic io_ao_integrals_overlap io_ao_integrals_pseudo

io_ao_one_e_integrals io_ao_two_e_integrals io_ao_two_e_integrals_erf io_mo_integrals_e_n io_mo_integrals_kinetic io_mo_integrals_pseudo io_mo_one_e_integrals io_mo_two_e_integrals io_mo_two_e_integrals_erf level_shift make_s2_eigenfunction() max_dim_diis mo_as_eigvectors_of_mo_matrix() mo_as_svd_vectors_of_mo_matrix() mo_as_svd_vectors_of_mo_matrix_eig() mo_class mo_guess_type mo_integrals_threshold mu_erf n_det_generators n_det_iterations n_det_max n_det_max_full n_det_print_wf n_det_selectors n_it_scf_max n_iter n_states n_states_diag no_ivvv_integrals no_vvv_integrals no_vvvv_integrals nucl_charge nucl_charge_remove nucl_coord

nucl_label nucl_num nuclear_repulsion only_expected_s2 pseudo_dz_k pseudo_dz_kl pseudo_grid_rmax pseudo_grid_size pseudo_klocmax pseudo_kmax pseudo_lmax pseudo_n_k pseudo_n_kl pseudo_sym pseudo_v_k pseudo_v_kl pt2_iterations pt2_max pt2_relative_error read_wf roothaan_hall_scf() s2_eig scf_algorithm selection_factor state_following target_energy thresh_scf thresh_sym threshold_davidson threshold_diis threshold_generators variance_max weight_one_e_dm weight_selection

Calls:

cpu_time()

print_memory_usage()

wall_time()