types Module


Uses

  • module~~types~~UsesGraph module~types types iso_c_binding iso_c_binding module~types->iso_c_binding module~atomic_structure_m atomic_structure_m module~types->module~atomic_structure_m module~basis_tools basis_tools module~types->module~basis_tools module~functionals functionals module~types->module~functionals module~parallel parallel module~types->module~parallel module~precision precision module~types->module~precision tagarray tagarray module~types->tagarray module~atomic_structure_m->iso_c_binding module~basis_tools->module~atomic_structure_m module~basis_tools->module~parallel module~basis_tools->module~precision iso_fortran_env iso_fortran_env module~basis_tools->iso_fortran_env module~constants constants module~basis_tools->module~constants module~io_constants io_constants module~basis_tools->module~io_constants module~functionals->iso_c_binding module~functionals->module~precision xc_f03_lib_m xc_f03_lib_m module~functionals->xc_f03_lib_m module~parallel->iso_c_binding module~parallel->module~precision module~parallel->iso_fortran_env mpi mpi module~parallel->mpi module~precision->iso_fortran_env module~constants->module~precision

Used by

  • module~~types~~UsedByGraph module~types types module~c_interop c_interop module~c_interop->module~types module~grd1 grd1 module~grd1->module~types module~hf_gradient_mod hf_gradient_mod module~hf_gradient_mod->module~types module~tdhf_gradient_mod tdhf_gradient_mod module~tdhf_gradient_mod->module~types module~tdhf_z_vector_mod tdhf_z_vector_mod module~tdhf_z_vector_mod->module~types proc~apply_basis_c apply_basis_C proc~apply_basis_c->module~types proc~apply_basis_c->module~c_interop proc~compute_states_overlap compute_states_overlap proc~compute_states_overlap->module~types proc~derexc_blk derexc_blk proc~derexc_blk->module~types proc~dft_initialize dft_initialize proc~dft_initialize->module~types proc~dftclean dftclean proc~dftclean->module~types proc~dftder dftder proc~dftder->module~types proc~dftexcor dftexcor proc~dftexcor->module~types proc~dmatd_blk dmatd_blk proc~dmatd_blk->module~types proc~electric_moments electric_moments proc~electric_moments->module~types proc~fock_jk fock_jk proc~fock_jk->module~types proc~get_ab_initio_density get_ab_initio_density proc~get_ab_initio_density->module~types proc~get_mrsf_transition_density get_mrsf_transition_density proc~get_mrsf_transition_density->module~types proc~get_state_overlap_c get_state_overlap_C proc~get_state_overlap_c->module~types proc~get_state_overlap_c->module~c_interop proc~get_states_overlap get_states_overlap proc~get_states_overlap->module~types proc~get_structures_ao_overlap get_structures_ao_overlap proc~get_structures_ao_overlap->module~types proc~get_structures_ao_overlap_c get_structures_ao_overlap_C proc~get_structures_ao_overlap_c->module~types proc~get_structures_ao_overlap_c->module~c_interop proc~get_td_transition_dipole get_td_transition_dipole proc~get_td_transition_dipole->module~types proc~grad_1e_ecp grad_1e_ecp proc~grad_1e_ecp->module~types proc~grd2_driver grd2_driver proc~grd2_driver->module~types proc~guess_hcore guess_hcore proc~guess_hcore->module~types proc~guess_hcore_c guess_hcore_C proc~guess_hcore_c->module~types proc~guess_hcore_c->module~c_interop proc~guess_huckel guess_huckel proc~guess_huckel->module~types proc~guess_huckel_c guess_huckel_C proc~guess_huckel_c->module~types proc~guess_huckel_c->module~c_interop proc~guess_json guess_json proc~guess_json->module~types proc~guess_json_c guess_json_C proc~guess_json_c->module~types proc~guess_json_c->module~c_interop proc~hf_energy hf_energy proc~hf_energy->module~types proc~huckel_guess huckel_guess proc~huckel_guess->module~types proc~int1e int1e proc~int1e->module~types proc~ints_exchange ints_exchange proc~ints_exchange->module~types proc~libxc_input libxc_input proc~libxc_input->module~types proc~lowdin lowdin proc~lowdin->module~types proc~mo_reorder mo_reorder proc~mo_reorder->module~types proc~mrinivec mrinivec proc~mrinivec->module~types proc~mrsf_tlf mrsf_tlf proc~mrsf_tlf->module~types proc~mrsfcbc mrsfcbc proc~mrsfcbc->module~types proc~mrsfesum mrsfesum proc~mrsfesum->module~types proc~mrsfmntoia mrsfmntoia proc~mrsfmntoia->module~types proc~mrsfxvec mrsfxvec proc~mrsfxvec->module~types proc~mulliken mulliken proc~mulliken->module~types proc~oqp_apply_basis oqp_apply_basis proc~oqp_apply_basis->module~types proc~oqp_banner oqp_banner proc~oqp_banner->module~types proc~oqp_banner_c oqp_banner_C proc~oqp_banner_c->module~types proc~oqp_banner_c->module~c_interop proc~oqp_resp_charges oqp_resp_charges proc~oqp_resp_charges->module~types proc~print_eigvec_vals_labeled print_eigvec_vals_labeled proc~print_eigvec_vals_labeled->module~types proc~print_mo_range print_mo_range proc~print_mo_range->module~types proc~print_nac print_nac proc~print_nac->module~types proc~print_results~2 print_results proc~print_results~2->module~types proc~resp_charges_c resp_charges_C proc~resp_charges_c->module~types proc~resp_charges_c->module~c_interop proc~run_population_analysis run_population_analysis proc~run_population_analysis->module~types proc~scf_driver scf_driver proc~scf_driver->module~types proc~shell_den_screen_mrsf shell_den_screen_mrsf proc~shell_den_screen_mrsf->module~types proc~shlrpagrd shlrpagrd proc~shlrpagrd->module~types proc~shltd shltd proc~shltd->module~types proc~tddft_fxc tddft_fxc proc~tddft_fxc->module~types proc~tddft_gxc tddft_gxc proc~tddft_gxc->module~types proc~tddft_xc_gradient tddft_xc_gradient proc~tddft_xc_gradient->module~types proc~tdhf_1e_grad tdhf_1e_grad proc~tdhf_1e_grad->module~types proc~tdhf_1e_grad->module~grd1 proc~tdhf_2e_grad tdhf_2e_grad proc~tdhf_2e_grad->module~types proc~tdhf_energy tdhf_energy proc~tdhf_energy->module~types proc~tdhf_energy_c tdhf_energy_C proc~tdhf_energy_c->module~types proc~tdhf_energy_c->module~c_interop proc~tdhf_gradient tdhf_gradient proc~tdhf_gradient->module~types proc~tdhf_gradient->module~grd1 proc~tdhf_mrsf_energy tdhf_mrsf_energy proc~tdhf_mrsf_energy->module~types proc~tdhf_mrsf_energy_c tdhf_mrsf_energy_C proc~tdhf_mrsf_energy_c->module~types proc~tdhf_mrsf_energy_c->module~c_interop proc~tdhf_sf_energy tdhf_sf_energy proc~tdhf_sf_energy->module~types proc~tdhf_sf_energy_c tdhf_sf_energy_C proc~tdhf_sf_energy_c->module~types proc~tdhf_sf_energy_c->module~c_interop proc~tdhf_z_vector_c tdhf_z_vector_C proc~tdhf_z_vector_c->module~types proc~tdhf_z_vector_c->module~c_interop proc~utddft_fxc utddft_fxc proc~utddft_fxc->module~types proc~utddft_xc_gradient utddft_xc_gradient proc~utddft_xc_gradient->module~types proc~hf_gradient hf_gradient proc~hf_gradient->module~grd1 proc~tdhf_gradient_c tdhf_gradient_C proc~tdhf_gradient_c->module~c_interop

Derived Types

type, public, bind(C) ::  molecule

Components

Type Visibility Attributes Name Initial
integer(kind=c_int64_t), public :: natom = 0
integer(kind=c_int64_t), public :: charge = 0
integer(kind=c_int64_t), public :: nelec = 0
integer(kind=c_int64_t), public :: nelec_A = 0
integer(kind=c_int64_t), public :: nelec_B = 0
integer(kind=c_int64_t), public :: mult = 0
integer(kind=c_int64_t), public :: nvelec = 0
integer(kind=c_int64_t), public :: nocc = 0

type, public, bind(C) ::  dft_parameters

Components

Type Visibility Attributes Name Initial
character(kind=c_char, len=1), public :: XC_functional_name(20)
real(kind=c_double), public :: hfscale = 1.0_dp
real(kind=c_double), public :: cam_alpha = 0.0_dp
real(kind=c_double), public :: cam_beta = 0.0_dp
real(kind=c_double), public :: cam_mu = 0.0_dp
real(kind=c_double), public :: MP2SS_Scale = 0.0_dp
real(kind=c_double), public :: MP2OS_Scale = 0.0_dp
logical(kind=c_bool), public :: cam_flag = .false.
logical(kind=c_bool), public :: dh_flag = .false.
logical(kind=c_bool), public :: grid_pruned = .false.
logical(kind=c_bool), public :: grid_ao_pruned = .true.
real(kind=c_double), public :: grid_ao_threshold = 0.0_dp
real(kind=c_double), public :: grid_ao_sparsity_ratio = 0.9_dp
character(len=c_char), public :: grid_pruned_name(16) = ''
integer(kind=c_int64_t), public :: grid_num_ang_grids = 0
integer(kind=c_int64_t), public :: grid_rad_size = 96
integer(kind=c_int64_t), public :: grid_ang_size = 302
real(kind=c_double), public :: grid_density_cutoff = 0.0d0
integer(kind=c_int64_t), public :: dft_partfun = 0
integer(kind=c_int64_t), public :: rad_grid_type = 0
integer(kind=c_int64_t), public :: dft_bfc_algo = 0
logical(kind=c_bool), public :: dft_wt_der = .false.

type, public, bind(C) ::  energy_results

Components

Type Visibility Attributes Name Initial
real(kind=c_double), public :: energy = 0.0_dp
real(kind=c_double), public :: enuc = 0.0_dp
real(kind=c_double), public :: psinrm = 0.0_dp
real(kind=c_double), public :: ehf1 = 0.0_dp
real(kind=c_double), public :: vee = 0.0_dp
real(kind=c_double), public :: nenergy = 0.0_dp
real(kind=c_double), public :: etot = 0.0_dp
real(kind=c_double), public :: vne = 0.0_dp
real(kind=c_double), public :: vnn = 0.0_dp
real(kind=c_double), public :: vtot = 0.0_dp
real(kind=c_double), public :: tkin = 0.0_dp
real(kind=c_double), public :: virial = 0.0_dp
real(kind=c_double), public :: excited_energy = 0.0_dp
logical(kind=c_bool), public :: SCF_converged = .false.
logical(kind=c_bool), public :: Davidson_converged = .false.
logical(kind=c_bool), public :: Z_Vector_converged = .false.

type, public, bind(C) ::  control_parameters

Components

Type Visibility Attributes Name Initial
integer(kind=c_int64_t), public :: hamilton = 10
integer(kind=c_int64_t), public :: scftype = 1
character(len=c_char), public :: runtype(20) = ''
integer(kind=c_int64_t), public :: guess = 1
integer(kind=c_int64_t), public :: maxit = 3
integer(kind=c_int64_t), public :: maxit_dav = 50
integer(kind=c_int64_t), public :: maxit_zv = 50
integer(kind=c_int64_t), public :: maxdiis = 7
integer(kind=c_int64_t), public :: diis_reset_mod = 10
real(kind=c_double), public :: diis_reset_conv = 0.005_dp
real(kind=c_double), public :: diis_method_threshold = 2.0_dp
integer(kind=c_int64_t), public :: diis_type = 5
real(kind=c_double), public :: vdiis_cdiis_switch = 0.3_dp
real(kind=c_double), public :: vdiis_vshift_switch = 0.003_dp
real(kind=c_double), public :: vshift_cdiis_switch = 0.3_dp
real(kind=c_double), public :: vshift = 0.0_dp
logical(kind=c_bool), public :: mom = .false.
logical(kind=c_bool), public :: pfon = .false.
real(kind=c_double), public :: mom_switch = 0.003_dp
real(kind=c_double), public :: pfon_start_temp = 2000.0_dp
real(kind=c_double), public :: pfon_cooling_rate = 50.0_dp
real(kind=c_double), public :: pfon_nsmear = 5.0_dp
real(kind=c_double), public :: conv = 1e-6_dp
integer(kind=c_int64_t), public :: scf_incremental = 1
real(kind=c_double), public :: int2e_cutoff = 5e-11_dp
integer(kind=c_int64_t), public :: esp = 0
integer(kind=c_int64_t), public :: resp_target = 0
real(kind=c_double), public :: resp_constr = 0.01
logical(kind=c_bool), public :: basis_set_issue = .false.
real(kind=c_double), public :: conf_print_threshold = 5.0d-02

type, public, bind(c) ::  tddft_parameters

Components

Type Visibility Attributes Name Initial
integer(kind=c_int64_t), public :: nstate = 1
integer(kind=c_int64_t), public :: target_state = 1
integer(kind=c_int64_t), public :: maxvec = 50
integer(kind=c_int64_t), public :: mult = 1
real(kind=c_double), public :: cnvtol = 1.0e-10_dp
real(kind=c_double), public :: zvconv = 1.0e-10_dp
logical(kind=c_bool), public :: debug_mode = .false.
logical(kind=c_bool), public :: tda = .false.
integer(kind=c_int64_t), public :: tlf = 2
real(kind=c_double), public :: HFScale = 1.0_dp
real(kind=c_double), public :: cam_alpha = 0.0_dp
real(kind=c_double), public :: cam_beta = 0.0_dp
real(kind=c_double), public :: cam_mu = 0.0_dp
real(kind=c_double), public :: spc_coco = 0.0_dp
real(kind=c_double), public :: spc_ovov = 0.0_dp
real(kind=c_double), public :: spc_coov = 0.0_dp

type, public, bind(c) ::  mpi_communicator

Components

Type Visibility Attributes Name Initial
integer(kind=c_int), public :: comm = MPI_COMM_NULL
logical(kind=c_bool), public :: debug_mode = .false.
logical(kind=c_bool), public :: usempi = .false.

type, public, bind(c) ::  electron_shell

Components

Type Visibility Attributes Name Initial
integer(kind=c_int), public :: id = 0
integer(kind=c_int), public :: element_id = -1
integer(kind=c_int), public :: ang_mom = 0
integer(kind=c_int), public :: ecp_nam = 0
type(c_ptr), public :: num_expo
type(c_ptr), public :: expo
type(c_ptr), public :: coef
type(c_ptr), public :: ecp_am
type(c_ptr), public :: ecp_rex
type(c_ptr), public :: ecp_coord
type(c_ptr), public :: ecp_zn

type, public ::  information

Components

Type Visibility Attributes Name Initial
type(molecule), public :: mol_prop
type(energy_results), public :: mol_energy
type(dft_parameters), public :: dft
type(control_parameters), public :: control
type(atomic_structure), public :: atoms
type(functional_t), public :: functional
type(tddft_parameters), public :: tddft
type(container_t), public :: dat
type(basis_set), public :: basis
character(len=:), public, allocatable :: log_filename
type(mpi_communicator), public :: mpiinfo
type(electron_shell), public :: elshell

Type-Bound Procedures

generic, public :: set_atoms => set_atoms_arr, set_atoms_atm
procedure, public, pass :: set_atoms_arr => info_set_atoms_arr
procedure, public, pass :: set_atoms_atm => info_set_atoms_atm