Calculation setup for a single Hamiltonian diagonalization. More...

Collaboration diagram for options_module::options:

Public Member Functions
procedure, public	read => read_input

procedure, public	do_ci_contraction

Public Attributes
integer	megul
	MEGUL. More...

integer	ci_target_flag
	ICITG. More...

integer	csf_type
	IEXPC. More...

integer	ci_target_switch
	NFTG. More...

real(wp)	exotic_mass
	SCALEM. More...

integer	diagonalization_flag
	ICIDG. More...

integer	integral_unit
	NFTI. More...

integer	hamiltonian_unit
	NFTE. More...

integer	ci_output_unit
	NFTW. More...

integer	num_matrix_elements_per_rec
	LEMBF. More...

integer	phase_correction_flag
	NCORB. More...

integer	num_eigenpairs
	NSTAT. More...

logical	use_ukrmol_integrals
	UKRMOLP_INTS. More...

logical	quantamoln
	QMOLN. More...

integer	integral_ordering
	IORD. More...

integer	print_dataset_heading
	NPCVC. More...

integer	output_ci_set_number
	NCISET. More...

integer(longint)	total_memory
	MEMP. More...

integer	diagonalizer_choice
	IGH. More...

integer	use_scf
	SCFUSE. More...

integer	force_serial
	FORSE. More...

integer, dimension(2)	print_flags
	NPFLG. More...

character(len=name_len_max)	name
	Old_name:Name given to CSF. More...

character(len=name_len_max)	diag_name

integer	lambda = 0
	MGVN - Lambda or IRR for CSF. More...

real(wp)	spin = 0.0_wp
	ISS - Spin value. More...

real(wp)	spin_z = 0.0_wp
	ISZ - Z-Spin. More...

real(wp)	refl_quanta = 0.0_wp
	R - Reflection quanta Sigma+(1.0) Sigma-(-1.0) More...

real(wp)	pin = 0.0_wp
	PIN - ??? More...

integer	tot_num_orbitals = 0
	NORB - Total # of Orbitals. More...

integer	tot_num_spin_orbitals = 0
	NSRB - Total # spin orbitals. More...

integer	num_csfs = 0
	NOCSF - # of CSFs. More...

integer	num_electrons = 0
	NELT - # of electrons. More...

integer	length_coeff = 0
	LCDOF - Length of corresponding coefficients array. More...

integer	matrix_eval = -1
	IDIAG - Diagonalization flag. More...

integer	num_syms = 0
	NSYM - # of symmetries. More...

integer	sym_group_flag = 0
	SYMTYP - Point Group Flag. More...

integer	length_dtrs = 0
	LNDOF - Length of packed slater determinants. More...

integer	positron_flag = 0
	IPOSIT - Positron flag. More...

integer, dimension(6)	output_flag
	NPFLAG - Output flag for SCATCI ( or SPEEDY) More...

real(wp)	threshold = 0.0_wp
	thresh - More...

integer	num_continuum = 0
	nctarg - Nunber of continuum functions More...

integer	maximum_num_target_states = 0
	NMMX - Max number of states. More...

integer	total_num_ci_target = 0
	NCITOT - Total number of CI components. More...

integer	total_num_target_states = 0
	NTGT - total number target states. More...

integer	num_target_sym = 0
	ntgtsym - Number of target symmetries More...

integer	last_continuum = 0
	ncont - Number of last CSF containing a continuum orbital More...

integer	num_expanded_continuum_csf = 0
	Ncont2 - number of expanded continuum functions. More...

integer	seq_num_last_continuum_csf = 0
	lcont - Sequence number of last_CSF More...

integer	continuum_block_size = 0

integer	num_l2_csf = 0

integer	actual_num_csfs = 0
	MXCSF - Number of actual CSFS. More...

integer	contracted_mat_size = 0
	MOCSF - Contracted matrix size. More...

integer	total_num_tgt_states = 0
	NTGT - Total number of starget states. More...

integer, dimension(:), allocatable	num_orbitals_sym
	NOB - Number of orbitals per symmetry. More...

integer, dimension(:), allocatable	num_electronic_orbitals_sym
	NOBE - Number of electronic orbitals per symmetry. More...

integer, dimension(:), allocatable	num_positron_orbitals_sym
	NOBP - Number of positron orbitals per symmetry. More...

integer, dimension(:), allocatable	num_unused_orbitals_sym
	NOBV - Number of positron orbitals per symmetry. More...

integer, dimension(:), allocatable	reference_dtrs
	NDTRF - Reference determinants. More...

integer, dimension(:), allocatable	num_dtr_csf_out
	NODO - Number of determinants in CSF in output. More...

type(phase), dimension(:), allocatable	ci_phase
	IPHZ - Index of Phase factor. More...

integer, dimension(:), allocatable	phase_index

integer, dimension(:), allocatable	num_orbitals_sym_dinf
	NOBL - The D-inf-h version of NOB. More...

integer, dimension(:), allocatable	num_target_orbitals_sym_congen
	NOB0 - Number of target orbitals for each symmetry from congen. More...

integer, dimension(:), allocatable	num_target_orbitals_sym_dinf_congen
	NOB0L - Number of target orbitals for each symmetry from congen. More...

integer, dimension(:), allocatable	num_target_orbitals_sym
	NOBC - Number of target orbitals for each symmetry (and in a sense their starting point) More...

integer, dimension(:), allocatable	num_ci_target_sym
	NCTGT - Number of CI components of each target symmetry. More...

integer, dimension(:), allocatable	num_continuum_orbitals_target
	NOTGT - Number of continuum orbitals associated with each target state. More...

integer, dimension(:), allocatable	num_target_state_sym
	NUMTGT - Number of target states for each symmetries. More...

integer, dimension(:), allocatable	lambda_continuum_orbitals_target
	MCONT - Lambda value ('symmetry') of the continuum orbitals associated with each target state. More...

integer, dimension(:), allocatable	gerade_sym_continuum_orbital_target
	GUCONT - Gerade/ungerade symmetry of the continuum orbitals associated with each target state. More...

integer, dimension(:), allocatable	orbital_sequence_number
	kpt - Pointer to orbital sequence More...

integer, dimension(:), allocatable	ci_set_number
	NTGTF - Set number on CI unit. More...

integer, dimension(:), allocatable	ci_sequence_number
	NTGTS - Set number on CI unit. More...

real(wp), dimension(:), allocatable	energy_shifts
	ESHIFT - Energy shifts. More...

integer, dimension(:), allocatable	target_multiplicity

integer, dimension(:), allocatable	target_spatial

logical	multiplicity_defined = .false.

logical	spatial_defined = .false.

logical	all_ecp_defined = .false.

integer	ecp_type = ECP_TYPE_NULL

character(len=line_len *5)	ecp_filename

integer	exclude_rowcolumn = -1

integer(mpiint)	preceding_writer = -1
	Rank of process that will write the previous dataset into the same file (or -1 if none). More...

integer(mpiint)	following_writer = -1
	Rank of process that will write the following dataset into the same file (or -1 if none). More...

integer, dimension(20)	temp_orbs

real(wp)	eigenvec_conv = 1d-10

real(wp)	residual_conv = 1d-8

real(wp)	orthog_trigger = 1d-7

real(wp)	max_tolerance = 1d-12

integer	max_iterations = -1

integer	vector_storage_method = SAVE_ALL_COEFFS

Private Member Functions
procedure, private	read_congen

procedure, private	compute_variables

procedure, private	compute_expansions

procedure, private	check_sanity_congen_header

procedure, private	check_sanity_complete

procedure, private	arrange_phase

Detailed Description

Calculation setup for a single Hamiltonian diagonalization.

Authors: A Al-Refaie, J Benda

Date: 2017 - 2019

Corresponds to data read from a single pair of &INPUT and &CINORN namelists. For default values see the subroutines read_all_input and read_all_cinorn.

Definition at line 74 of file Options_module.f90.

Member Function/Subroutine Documentation

◆ arrange_phase()

procedure, private options_module::options::arrange_phase

private

Definition at line 189 of file Options_module.f90.

◆ check_sanity_complete()

procedure, private options_module::options::check_sanity_complete

private

Definition at line 188 of file Options_module.f90.

◆ check_sanity_congen_header()

procedure, private options_module::options::check_sanity_congen_header

private

Definition at line 187 of file Options_module.f90.

◆ compute_expansions()

procedure, private options_module::options::compute_expansions

private

Definition at line 186 of file Options_module.f90.

◆ compute_variables()

procedure, private options_module::options::compute_variables

private

Definition at line 185 of file Options_module.f90.

◆ do_ci_contraction()

procedure, public options_module::options::do_ci_contraction

Definition at line 190 of file Options_module.f90.

◆ read()

procedure, public options_module::options::read

Definition at line 183 of file Options_module.f90.

◆ read_congen()

procedure, private options_module::options::read_congen

private

Definition at line 184 of file Options_module.f90.

Member Data Documentation

◆ actual_num_csfs

integer options_module::options::actual_num_csfs = 0

MXCSF - Number of actual CSFS.

Definition at line 131 of file Options_module.f90.

◆ all_ecp_defined

logical options_module::options::all_ecp_defined = .false.

Definition at line 163 of file Options_module.f90.

◆ ci_output_unit

integer options_module::options::ci_output_unit

NFTW.

Definition at line 84 of file Options_module.f90.

◆ ci_phase

type(phase), dimension(:), allocatable options_module::options::ci_phase

IPHZ - Index of Phase factor.

Definition at line 142 of file Options_module.f90.

◆ ci_sequence_number

integer, dimension(:), allocatable options_module::options::ci_sequence_number

NTGTS - Set number on CI unit.

Definition at line 155 of file Options_module.f90.

◆ ci_set_number

integer, dimension(:), allocatable options_module::options::ci_set_number

NTGTF - Set number on CI unit.

Definition at line 154 of file Options_module.f90.

◆ ci_target_flag

integer options_module::options::ci_target_flag

ICITG.

Definition at line 77 of file Options_module.f90.

◆ ci_target_switch

integer options_module::options::ci_target_switch

NFTG.

Definition at line 79 of file Options_module.f90.

◆ continuum_block_size

integer options_module::options::continuum_block_size = 0

Definition at line 129 of file Options_module.f90.

◆ contracted_mat_size

integer options_module::options::contracted_mat_size = 0

MOCSF - Contracted matrix size.

Definition at line 132 of file Options_module.f90.

◆ csf_type

integer options_module::options::csf_type

IEXPC.

Definition at line 78 of file Options_module.f90.

◆ diag_name

character(len=name_len_max) options_module::options::diag_name

Definition at line 101 of file Options_module.f90.

◆ diagonalization_flag

integer options_module::options::diagonalization_flag

ICIDG.

Definition at line 81 of file Options_module.f90.

◆ diagonalizer_choice

integer options_module::options::diagonalizer_choice

IGH.

Definition at line 94 of file Options_module.f90.

◆ ecp_filename

character(len=line_len*5) options_module::options::ecp_filename

Definition at line 165 of file Options_module.f90.

◆ ecp_type

integer options_module::options::ecp_type = ECP_TYPE_NULL

Definition at line 164 of file Options_module.f90.

◆ eigenvec_conv

real(wp) options_module::options::eigenvec_conv = 1d-10

Definition at line 175 of file Options_module.f90.

◆ energy_shifts

real(wp), dimension(:), allocatable options_module::options::energy_shifts

ESHIFT - Energy shifts.

Definition at line 156 of file Options_module.f90.

◆ exclude_rowcolumn

integer options_module::options::exclude_rowcolumn = -1

Definition at line 166 of file Options_module.f90.

◆ exotic_mass

real(wp) options_module::options::exotic_mass

SCALEM.

Definition at line 80 of file Options_module.f90.

◆ following_writer

integer(mpiint) options_module::options::following_writer = -1

Rank of process that will write the following dataset into the same file (or -1 if none).

Definition at line 170 of file Options_module.f90.

◆ force_serial

integer options_module::options::force_serial

FORSE.

Definition at line 96 of file Options_module.f90.

◆ gerade_sym_continuum_orbital_target

integer, dimension(:), allocatable options_module::options::gerade_sym_continuum_orbital_target

GUCONT - Gerade/ungerade symmetry of the continuum orbitals associated with each target state.

Definition at line 152 of file Options_module.f90.

◆ hamiltonian_unit

integer options_module::options::hamiltonian_unit

NFTE.

Definition at line 83 of file Options_module.f90.

◆ integral_ordering

integer options_module::options::integral_ordering

IORD.

Definition at line 90 of file Options_module.f90.

◆ integral_unit

integer options_module::options::integral_unit

NFTI.

Definition at line 82 of file Options_module.f90.

◆ lambda

integer options_module::options::lambda = 0

MGVN - Lambda or IRR for CSF.

Definition at line 104 of file Options_module.f90.

◆ lambda_continuum_orbitals_target

integer, dimension(:), allocatable options_module::options::lambda_continuum_orbitals_target

MCONT - Lambda value ('symmetry') of the continuum orbitals associated with each target state.

Definition at line 151 of file Options_module.f90.

◆ last_continuum

integer options_module::options::last_continuum = 0

ncont - Number of last CSF containing a continuum orbital

Definition at line 126 of file Options_module.f90.

◆ length_coeff

integer options_module::options::length_coeff = 0

LCDOF - Length of corresponding coefficients array.

Definition at line 113 of file Options_module.f90.

◆ length_dtrs

integer options_module::options::length_dtrs = 0

LNDOF - Length of packed slater determinants.

Definition at line 117 of file Options_module.f90.

◆ matrix_eval

integer options_module::options::matrix_eval = -1

IDIAG - Diagonalization flag.

Definition at line 114 of file Options_module.f90.

◆ max_iterations

integer options_module::options::max_iterations = -1

Definition at line 179 of file Options_module.f90.

◆ max_tolerance

real(wp) options_module::options::max_tolerance = 1d-12

Definition at line 178 of file Options_module.f90.

◆ maximum_num_target_states

integer options_module::options::maximum_num_target_states = 0

NMMX - Max number of states.

Definition at line 122 of file Options_module.f90.

◆ megul

integer options_module::options::megul

MEGUL.

Definition at line 76 of file Options_module.f90.

◆ multiplicity_defined

logical options_module::options::multiplicity_defined = .false.

Definition at line 161 of file Options_module.f90.

◆ name

character(len=name_len_max) options_module::options::name

Old_name:Name given to CSF.

Definition at line 100 of file Options_module.f90.

◆ num_ci_target_sym

integer, dimension(:), allocatable options_module::options::num_ci_target_sym

NCTGT - Number of CI components of each target symmetry.

Definition at line 148 of file Options_module.f90.

◆ num_continuum

integer options_module::options::num_continuum = 0

nctarg - Nunber of continuum functions

Definition at line 121 of file Options_module.f90.

◆ num_continuum_orbitals_target

integer, dimension(:), allocatable options_module::options::num_continuum_orbitals_target

NOTGT - Number of continuum orbitals associated with each target state.

Definition at line 149 of file Options_module.f90.

◆ num_csfs

integer options_module::options::num_csfs = 0

NOCSF - # of CSFs.

Definition at line 111 of file Options_module.f90.

◆ num_dtr_csf_out

integer, dimension(:), allocatable options_module::options::num_dtr_csf_out

NODO - Number of determinants in CSF in output.

Definition at line 141 of file Options_module.f90.

◆ num_eigenpairs

integer options_module::options::num_eigenpairs

NSTAT.

Definition at line 87 of file Options_module.f90.

◆ num_electronic_orbitals_sym

integer, dimension(:), allocatable options_module::options::num_electronic_orbitals_sym

NOBE - Number of electronic orbitals per symmetry.

Definition at line 137 of file Options_module.f90.

◆ num_electrons

integer options_module::options::num_electrons = 0

NELT - # of electrons.

Definition at line 112 of file Options_module.f90.

◆ num_expanded_continuum_csf

integer options_module::options::num_expanded_continuum_csf = 0

Ncont2 - number of expanded continuum functions.

Definition at line 127 of file Options_module.f90.

◆ num_l2_csf

integer options_module::options::num_l2_csf = 0

Number of L2 functions

Definition at line 130 of file Options_module.f90.

◆ num_matrix_elements_per_rec

integer options_module::options::num_matrix_elements_per_rec

LEMBF.

Definition at line 85 of file Options_module.f90.

◆ num_orbitals_sym

integer, dimension(:), allocatable options_module::options::num_orbitals_sym

NOB - Number of orbitals per symmetry.

Definition at line 136 of file Options_module.f90.

◆ num_orbitals_sym_dinf

integer, dimension(:), allocatable options_module::options::num_orbitals_sym_dinf

NOBL - The D-inf-h version of NOB.

Definition at line 144 of file Options_module.f90.

◆ num_positron_orbitals_sym

integer, dimension(:), allocatable options_module::options::num_positron_orbitals_sym

NOBP - Number of positron orbitals per symmetry.

Definition at line 138 of file Options_module.f90.

◆ num_syms

integer options_module::options::num_syms = 0

NSYM - # of symmetries.

Definition at line 115 of file Options_module.f90.

◆ num_target_orbitals_sym

integer, dimension(:), allocatable options_module::options::num_target_orbitals_sym

NOBC - Number of target orbitals for each symmetry (and in a sense their starting point)

Definition at line 147 of file Options_module.f90.

◆ num_target_orbitals_sym_congen

integer, dimension(:), allocatable options_module::options::num_target_orbitals_sym_congen

NOB0 - Number of target orbitals for each symmetry from congen.

Definition at line 145 of file Options_module.f90.

◆ num_target_orbitals_sym_dinf_congen

integer, dimension(:), allocatable options_module::options::num_target_orbitals_sym_dinf_congen

NOB0L - Number of target orbitals for each symmetry from congen.

Definition at line 146 of file Options_module.f90.

◆ num_target_state_sym

integer, dimension(:), allocatable options_module::options::num_target_state_sym

NUMTGT - Number of target states for each symmetries.

Definition at line 150 of file Options_module.f90.

◆ num_target_sym

integer options_module::options::num_target_sym = 0

ntgtsym - Number of target symmetries

Definition at line 125 of file Options_module.f90.

◆ num_unused_orbitals_sym

integer, dimension(:), allocatable options_module::options::num_unused_orbitals_sym

NOBV - Number of positron orbitals per symmetry.

Definition at line 139 of file Options_module.f90.

◆ orbital_sequence_number

integer, dimension(:), allocatable options_module::options::orbital_sequence_number

kpt - Pointer to orbital sequence

Definition at line 153 of file Options_module.f90.

◆ orthog_trigger

real(wp) options_module::options::orthog_trigger = 1d-7

Definition at line 177 of file Options_module.f90.

◆ output_ci_set_number

integer options_module::options::output_ci_set_number

NCISET.

Definition at line 92 of file Options_module.f90.

◆ output_flag

integer, dimension(6) options_module::options::output_flag

NPFLAG - Output flag for SCATCI ( or SPEEDY)

Definition at line 119 of file Options_module.f90.

◆ phase_correction_flag

integer options_module::options::phase_correction_flag

NCORB.

Definition at line 86 of file Options_module.f90.

◆ phase_index

integer, dimension(:), allocatable options_module::options::phase_index

Definition at line 143 of file Options_module.f90.

◆ pin

real(wp) options_module::options::pin = 0.0_wp

PIN - ???

Definition at line 108 of file Options_module.f90.

◆ positron_flag

integer options_module::options::positron_flag = 0

IPOSIT - Positron flag.

Definition at line 118 of file Options_module.f90.

◆ preceding_writer

integer(mpiint) options_module::options::preceding_writer = -1

Rank of process that will write the previous dataset into the same file (or -1 if none).

Definition at line 169 of file Options_module.f90.

◆ print_dataset_heading

integer options_module::options::print_dataset_heading

NPCVC.

Definition at line 91 of file Options_module.f90.

◆ print_flags

integer, dimension(2) options_module::options::print_flags

NPFLG.

Definition at line 97 of file Options_module.f90.

◆ quantamoln

logical options_module::options::quantamoln

QMOLN.

Definition at line 89 of file Options_module.f90.

◆ reference_dtrs

integer, dimension(:), allocatable options_module::options::reference_dtrs

NDTRF - Reference determinants.

Definition at line 140 of file Options_module.f90.

◆ refl_quanta

real(wp) options_module::options::refl_quanta = 0.0_wp

R - Reflection quanta Sigma+(1.0) Sigma-(-1.0)

Definition at line 107 of file Options_module.f90.

◆ residual_conv

real(wp) options_module::options::residual_conv = 1d-8

Definition at line 176 of file Options_module.f90.

◆ seq_num_last_continuum_csf

integer options_module::options::seq_num_last_continuum_csf = 0

lcont - Sequence number of last_CSF

Definition at line 128 of file Options_module.f90.

◆ spatial_defined

logical options_module::options::spatial_defined = .false.

Definition at line 162 of file Options_module.f90.

◆ spin

real(wp) options_module::options::spin = 0.0_wp

ISS - Spin value.

Definition at line 105 of file Options_module.f90.

◆ spin_z

real(wp) options_module::options::spin_z = 0.0_wp

ISZ - Z-Spin.

Definition at line 106 of file Options_module.f90.

◆ sym_group_flag

integer options_module::options::sym_group_flag = 0

SYMTYP - Point Group Flag.

Definition at line 116 of file Options_module.f90.

◆ target_multiplicity

integer, dimension(:), allocatable options_module::options::target_multiplicity

Definition at line 159 of file Options_module.f90.

◆ target_spatial

integer, dimension(:), allocatable options_module::options::target_spatial

Definition at line 160 of file Options_module.f90.

◆ temp_orbs

integer, dimension(20) options_module::options::temp_orbs

Definition at line 173 of file Options_module.f90.

◆ threshold

real(wp) options_module::options::threshold = 0.0_wp

thresh -

Definition at line 120 of file Options_module.f90.

◆ tot_num_orbitals

integer options_module::options::tot_num_orbitals = 0

NORB - Total # of Orbitals.

Definition at line 109 of file Options_module.f90.

◆ tot_num_spin_orbitals

integer options_module::options::tot_num_spin_orbitals = 0

NSRB - Total # spin orbitals.

Definition at line 110 of file Options_module.f90.

◆ total_memory

integer(longint) options_module::options::total_memory

MEMP.

Definition at line 93 of file Options_module.f90.

◆ total_num_ci_target

integer options_module::options::total_num_ci_target = 0

NCITOT - Total number of CI components.

Definition at line 123 of file Options_module.f90.

◆ total_num_target_states

integer options_module::options::total_num_target_states = 0

NTGT - total number target states.

Definition at line 124 of file Options_module.f90.

◆ total_num_tgt_states

integer options_module::options::total_num_tgt_states = 0

NTGT - Total number of starget states.

Definition at line 133 of file Options_module.f90.

◆ use_scf

integer options_module::options::use_scf

SCFUSE.

Definition at line 95 of file Options_module.f90.

◆ use_ukrmol_integrals

logical options_module::options::use_ukrmol_integrals

UKRMOLP_INTS.

Definition at line 88 of file Options_module.f90.

◆ vector_storage_method

integer options_module::options::vector_storage_method = SAVE_ALL_COEFFS

Definition at line 181 of file Options_module.f90.

The documentation for this type was generated from the following file:

/home/jakub/Dokumenty/codes/ukrmol-in-git/source/mpi-ci-diag/Modules/Options/Options_module.f90

Public Member Functions

Public Attributes

Private Member Functions

Detailed Description

Member Function/Subroutine Documentation

◆ arrange_phase()

◆ check_sanity_complete()

◆ check_sanity_congen_header()

◆ compute_expansions()

◆ compute_variables()

◆ do_ci_contraction()

◆ read()

◆ read_congen()

Member Data Documentation

◆ actual_num_csfs

◆ all_ecp_defined

◆ ci_output_unit

◆ ci_phase

◆ ci_sequence_number

◆ ci_set_number

◆ ci_target_flag

◆ ci_target_switch

◆ continuum_block_size

◆ contracted_mat_size

◆ csf_type

◆ diag_name

◆ diagonalization_flag

◆ diagonalizer_choice

◆ ecp_filename

◆ ecp_type

◆ eigenvec_conv

◆ energy_shifts

◆ exclude_rowcolumn

◆ exotic_mass

◆ following_writer

◆ force_serial

◆ gerade_sym_continuum_orbital_target

◆ hamiltonian_unit

◆ integral_ordering

◆ integral_unit

◆ lambda

◆ lambda_continuum_orbitals_target

◆ last_continuum

◆ length_coeff

◆ length_dtrs

◆ matrix_eval

◆ max_iterations

◆ max_tolerance

◆ maximum_num_target_states

◆ megul

◆ multiplicity_defined

◆ name

◆ num_ci_target_sym

◆ num_continuum

◆ num_continuum_orbitals_target

◆ num_csfs

◆ num_dtr_csf_out

◆ num_eigenpairs

◆ num_electronic_orbitals_sym

◆ num_electrons

◆ num_expanded_continuum_csf

◆ num_l2_csf

◆ num_matrix_elements_per_rec

◆ num_orbitals_sym

◆ num_orbitals_sym_dinf

◆ num_positron_orbitals_sym

◆ num_syms

◆ num_target_orbitals_sym

◆ num_target_orbitals_sym_congen

◆ num_target_orbitals_sym_dinf_congen

◆ num_target_state_sym

◆ num_target_sym

◆ num_unused_orbitals_sym

◆ orbital_sequence_number

◆ orthog_trigger

◆ output_ci_set_number

◆ output_flag

◆ phase_correction_flag

◆ phase_index

◆ pin