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

Public Member Functions
procedure, public	read (this)
	Read and check input files.
procedure, public	do_ci_contraction (this)

Public Attributes
integer	megul
	MEGUL.
integer	ci_target_flag
	ICITG.
integer	csf_type
	IEXPC.
integer	ci_target_switch
	NFTG.
real(wp)	exotic_mass
	SCALEM.
real(wp)	enh_factor
	ENH_FACTOR.
integer	enh_factor_type
	ENH_FACTOR_TYPE.
integer	diagonalization_flag
	ICIDG.
integer	integral_unit
	NFTI.
integer	hamiltonian_unit
	NFTE.
integer	ci_output_unit
	NFTW.
integer	num_matrix_elements_per_rec
	LEMBF.
integer	phase_correction_flag
	NCORB.
integer	num_eigenpairs
	NSTAT.
logical	use_ukrmol_integrals
	UKRMOLP_INTS.
logical	quantamoln
	QMOLN.
integer	integral_ordering
	IORD.
integer	print_dataset_heading
	NPCVC.
integer	output_ci_set_number
	NCISET.
integer(longint)	total_memory
	MEMP.
integer	diagonalizer_choice
	IGH.
integer	use_scf
	SCFUSE.
integer	force_serial
	FORSE.
integer, dimension(2)	print_flags
	NPFLG.
character(len=name_len_max)	name
	Old_name:Name given to CSF.
character(len=name_len_max)	diag_name
integer	lambda = 0
	MGVN - Lambda or IRR for CSF.
real(wp)	spin = 0.0_wp
	ISS - Spin value.
real(wp)	spin_z = 0.0_wp
	ISZ - Z-Spin.
real(wp)	refl_quanta = 0.0_wp
	R - Reflection quanta Sigma+(1.0) Sigma-(-1.0)
real(wp)	pin = 0.0_wp
	PIN - ???
integer	tot_num_orbitals = 0
	NORB - Total # of Orbitals.
integer	tot_num_spin_orbitals = 0
	NSRB - Total # spin orbitals.
integer	num_csfs = 0
	NOCSF - # of CSFs.
integer	num_electrons = 0
	NELT - # of electrons.
integer	length_coeff = 0
	LCDOF - Length of corresponding coefficients array.
integer	matrix_eval = -1
	IDIAG - Diagonalization flag.
integer	num_syms = 0
	NSYM - # of symmetries.
integer	sym_group_flag = 0
	SYMTYP - Point Group Flag.
integer	length_dtrs = 0
	LNDOF - Length of packed slater determinants.
integer	positron_flag = 0
	IPOSIT - Positron flag.
integer, dimension(6)	output_flag
	NPFLAG - Output flag for SCATCI ( or SPEEDY)
real(wp)	threshold = 0.0_wp
	thresh -
integer	num_continuum = 0
	nctarg - Nunber of continuum functions
integer	maximum_num_target_states = 0
	NMMX - Max number of states.
integer	total_num_ci_target = 0
	NCITOT - Total number of CI components.
integer	total_num_target_states = 0
	NTGT - total number target states.
integer	num_target_sym = 0
	ntgtsym - Number of target symmetries
integer	last_continuum = 0
	ncont - Number of last CSF containing a continuum orbital
integer	num_expanded_continuum_csf = 0
	Ncont2 - number of expanded continuum functions.
integer	seq_num_last_continuum_csf = 0
	lcont - Sequence number of last_CSF
integer	continuum_block_size = 0
integer	num_l2_csf = 0
integer	actual_num_csfs = 0
	MXCSF - Number of actual CSFS.
integer	contracted_mat_size = 0
	MOCSF - Contracted matrix size.
integer	total_num_tgt_states = 0
	NTGT - Total number of starget states.
integer	verbosity = 1
integer	exchange_flag = 0
	NOEX - Switch off exchange between projectile and target electrons.
integer, dimension(:), allocatable	num_orbitals_sym
	NOB - Number of orbitals per symmetry.
integer, dimension(:), allocatable	num_electronic_orbitals_sym
	NOBE - Number of electronic orbitals per symmetry.
integer, dimension(:), allocatable	num_positron_orbitals_sym
	NOBP - Number of positron orbitals per symmetry.
integer, dimension(:), allocatable	num_unused_orbitals_sym
	NOBV - Number of positron orbitals per symmetry.
integer, dimension(:), allocatable	reference_dtrs
	NDTRF - Reference determinants.
integer, dimension(:), allocatable	num_dtr_csf_out
	NODO - Number of determinants in CSF in output.
type(phase), dimension(:), allocatable	ci_phase
	IPHZ - Index of Phase factor.
integer, dimension(:), allocatable	phase_index
integer, dimension(:), allocatable	num_orbitals_sym_dinf
	NOBL - The D-inf-h version of NOB.
integer, dimension(:), allocatable	num_target_orbitals_sym_congen
	NOB0 - Number of target orbitals for each symmetry from congen.
integer, dimension(:), allocatable	num_target_orbitals_sym_dinf_congen
	NOB0L - Number of target orbitals for each symmetry from congen.
integer, dimension(:), allocatable	num_target_orbitals_sym
	NOBC - Number of target orbitals for each symmetry (and in a sense their starting point)
integer, dimension(:), allocatable	num_ci_target_sym
	NCTGT - Number of CI components of each target symmetry.
integer, dimension(:), allocatable	num_continuum_orbitals_target
	NOTGT - Number of continuum orbitals associated with each target state.
integer, dimension(:), allocatable	num_target_state_sym
	NUMTGT - Number of target states for each symmetries.
integer, dimension(:), allocatable	lambda_continuum_orbitals_target
	MCONT - Lambda value ('symmetry') of the continuum orbitals associated with each target state.
integer, dimension(:), allocatable	gerade_sym_continuum_orbital_target
	GUCONT - Gerade/ungerade symmetry of the continuum orbitals associated with each target state.
integer, dimension(:), allocatable	orbital_sequence_number
	kpt - Pointer to orbital sequence
integer, dimension(:), allocatable	ci_set_number
	NTGTF - Set number on CI unit.
integer, dimension(:), allocatable	ci_sequence_number
	NTGTS - Set number on CI unit.
real(wp), dimension(:), allocatable	energy_shifts
	ESHIFT - Energy shifts.
integer, dimension(:), allocatable	temp_orbs
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).
integer(mpiint)	following_writer = -1
	Rank of process that will write the following dataset into the same file (or -1 if none).
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 (this)
	Reads all input information.
procedure, private	compute_variables (this)
	Computes additional variables required by scatci.
procedure, private	compute_expansions (this)
procedure, private	check_sanity_congen_header (this)
procedure, private	check_sanity_complete (this)
	Print a subset of options read from the input.
procedure, private	arrange_phase (this, temp_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	(	class(options), intent(inout)	this,
		integer, dimension(:), intent(in)	temp_phase )

private

Definition at line 193 of file Options_module.f90.

◆ check_sanity_complete()

procedure, private Options_module::Options::check_sanity_complete ( class(options), intent(inout) this )

private

Print a subset of options read from the input.

Authors: A Al-Refaie

Date: 2017

Contrary to its name does not actually check anything.

Definition at line 192 of file Options_module.f90.

◆ check_sanity_congen_header()

procedure, private Options_module::Options::check_sanity_congen_header ( class(options), intent(inout) this )

private

Definition at line 191 of file Options_module.f90.

◆ compute_expansions()

procedure, private Options_module::Options::compute_expansions ( class(options), intent(inout) this )

private

Definition at line 190 of file Options_module.f90.

◆ compute_variables()

procedure, private Options_module::Options::compute_variables ( class(options), intent(inout) this )

private

Computes additional variables required by scatci.

Authors: A Al-Refaie

Date: 2017

Definition at line 189 of file Options_module.f90.

◆ do_ci_contraction()

procedure, public Options_module::Options::do_ci_contraction ( class(options), intent(inout) this )

Definition at line 194 of file Options_module.f90.

◆ read()

procedure, public Options_module::Options::read ( class(options), intent(inout) this )

Read and check input files.

Authors: A Al-Refaie

Date: 2017

Definition at line 187 of file Options_module.f90.

◆ read_congen()

procedure, private Options_module::Options::read_congen ( class(options), intent(inout) this )

private

Reads all input information.

Authors: A Al-Refaie

Date: 2017

Reads saved setup from the congen output binary file.

Todo: Switch from old name list way into newer more robust input reading (use input.f90 like in TROVE?)

Definition at line 188 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 133 of file Options_module.f90.

◆ all_ecp_defined

logical Options_module::Options::all_ecp_defined = .false.

Definition at line 170 of file Options_module.f90.

◆ ci_output_unit

integer Options_module::Options::ci_output_unit

NFTW.

Definition at line 86 of file Options_module.f90.

◆ ci_phase

type(phase), dimension(:), allocatable Options_module::Options::ci_phase

IPHZ - Index of Phase factor.

Definition at line 146 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 159 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 158 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 131 of file Options_module.f90.

◆ contracted_mat_size

integer Options_module::Options::contracted_mat_size = 0

MOCSF - Contracted matrix size.

Definition at line 134 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 103 of file Options_module.f90.

◆ diagonalization_flag

integer Options_module::Options::diagonalization_flag

ICIDG.

Definition at line 83 of file Options_module.f90.

◆ diagonalizer_choice

integer Options_module::Options::diagonalizer_choice

IGH.

Definition at line 96 of file Options_module.f90.

◆ ecp_filename

character(len=line_len*5) Options_module::Options::ecp_filename

Definition at line 172 of file Options_module.f90.

◆ ecp_type

integer Options_module::Options::ecp_type = ECP_TYPE_NULL

Definition at line 171 of file Options_module.f90.

◆ eigenvec_conv

real(wp) Options_module::Options::eigenvec_conv = 1d-10

Definition at line 179 of file Options_module.f90.

◆ energy_shifts

real(wp), dimension(:), allocatable Options_module::Options::energy_shifts

ESHIFT - Energy shifts.

Definition at line 160 of file Options_module.f90.

◆ enh_factor

real(wp) Options_module::Options::enh_factor

ENH_FACTOR.

Definition at line 81 of file Options_module.f90.

◆ enh_factor_type

integer Options_module::Options::enh_factor_type

ENH_FACTOR_TYPE.

Definition at line 82 of file Options_module.f90.

◆ exchange_flag

integer Options_module::Options::exchange_flag = 0

NOEX - Switch off exchange between projectile and target electrons.

Definition at line 137 of file Options_module.f90.

◆ exclude_rowcolumn

integer Options_module::Options::exclude_rowcolumn = -1

Definition at line 173 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 177 of file Options_module.f90.

◆ force_serial

integer Options_module::Options::force_serial

FORSE.

Definition at line 98 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 156 of file Options_module.f90.

◆ hamiltonian_unit

integer Options_module::Options::hamiltonian_unit

NFTE.

Definition at line 85 of file Options_module.f90.

◆ integral_ordering

integer Options_module::Options::integral_ordering

IORD.

Definition at line 92 of file Options_module.f90.

◆ integral_unit

integer Options_module::Options::integral_unit

NFTI.

Definition at line 84 of file Options_module.f90.

◆ lambda

integer Options_module::Options::lambda = 0

MGVN - Lambda or IRR for CSF.

Definition at line 106 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 155 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 128 of file Options_module.f90.

◆ length_coeff

integer Options_module::Options::length_coeff = 0

LCDOF - Length of corresponding coefficients array.

Definition at line 115 of file Options_module.f90.

◆ length_dtrs

integer Options_module::Options::length_dtrs = 0

LNDOF - Length of packed slater determinants.

Definition at line 119 of file Options_module.f90.

◆ matrix_eval

integer Options_module::Options::matrix_eval = -1

IDIAG - Diagonalization flag.

Definition at line 116 of file Options_module.f90.

◆ max_iterations

integer Options_module::Options::max_iterations = -1

Definition at line 183 of file Options_module.f90.

◆ max_tolerance

real(wp) Options_module::Options::max_tolerance = 1d-12

Definition at line 182 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 124 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 168 of file Options_module.f90.

◆ name

character(len=name_len_max) Options_module::Options::name

Old_name:Name given to CSF.

Definition at line 102 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 152 of file Options_module.f90.

◆ num_continuum

integer Options_module::Options::num_continuum = 0

nctarg - Nunber of continuum functions

Definition at line 123 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 153 of file Options_module.f90.

◆ num_csfs

integer Options_module::Options::num_csfs = 0

NOCSF - # of CSFs.

Definition at line 113 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 145 of file Options_module.f90.

◆ num_eigenpairs

integer Options_module::Options::num_eigenpairs

NSTAT.

Definition at line 89 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 141 of file Options_module.f90.

◆ num_electrons

integer Options_module::Options::num_electrons = 0

NELT - # of electrons.

Definition at line 114 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 129 of file Options_module.f90.

◆ num_l2_csf

integer Options_module::Options::num_l2_csf = 0

Number of L2 functions

Definition at line 132 of file Options_module.f90.

◆ num_matrix_elements_per_rec

integer Options_module::Options::num_matrix_elements_per_rec

LEMBF.

Definition at line 87 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 140 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 148 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 142 of file Options_module.f90.

◆ num_syms

integer Options_module::Options::num_syms = 0

NSYM - # of symmetries.

Definition at line 117 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 151 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 149 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 150 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 154 of file Options_module.f90.

◆ num_target_sym

integer Options_module::Options::num_target_sym = 0

ntgtsym - Number of target symmetries

Definition at line 127 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 143 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 157 of file Options_module.f90.

◆ orthog_trigger

real(wp) Options_module::Options::orthog_trigger = 1d-7

Definition at line 181 of file Options_module.f90.

◆ output_ci_set_number

integer Options_module::Options::output_ci_set_number

NCISET.

Definition at line 94 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 121 of file Options_module.f90.

◆ phase_correction_flag

integer Options_module::Options::phase_correction_flag

NCORB.

Definition at line 88 of file Options_module.f90.

◆ phase_index

integer, dimension(:), allocatable Options_module::Options::phase_index

Definition at line 147 of file Options_module.f90.

◆ pin

real(wp) Options_module::Options::pin = 0.0_wp

PIN - ???

Definition at line 110 of file Options_module.f90.

◆ positron_flag

integer Options_module::Options::positron_flag = 0

IPOSIT - Positron flag.

Definition at line 120 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 176 of file Options_module.f90.

◆ print_dataset_heading

integer Options_module::Options::print_dataset_heading

NPCVC.

Definition at line 93 of file Options_module.f90.

◆ print_flags

integer, dimension(2) Options_module::Options::print_flags

NPFLG.

Definition at line 99 of file Options_module.f90.

◆ quantamoln

logical Options_module::Options::quantamoln

QMOLN.

Definition at line 91 of file Options_module.f90.

◆ reference_dtrs

integer, dimension(:), allocatable Options_module::Options::reference_dtrs

NDTRF - Reference determinants.

Definition at line 144 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 109 of file Options_module.f90.

◆ residual_conv

real(wp) Options_module::Options::residual_conv = 1d-8

Definition at line 180 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 130 of file Options_module.f90.

◆ spatial_defined

logical Options_module::Options::spatial_defined = .false.

Definition at line 169 of file Options_module.f90.

◆ spin

real(wp) Options_module::Options::spin = 0.0_wp

ISS - Spin value.

Definition at line 107 of file Options_module.f90.

◆ spin_z

real(wp) Options_module::Options::spin_z = 0.0_wp

ISZ - Z-Spin.

Definition at line 108 of file Options_module.f90.

◆ sym_group_flag

integer Options_module::Options::sym_group_flag = 0

SYMTYP - Point Group Flag.

Definition at line 118 of file Options_module.f90.

◆ target_multiplicity

integer, dimension(:), allocatable Options_module::Options::target_multiplicity

Definition at line 166 of file Options_module.f90.

◆ target_spatial

integer, dimension(:), allocatable Options_module::Options::target_spatial

Definition at line 167 of file Options_module.f90.

◆ temp_orbs

integer, dimension(:), allocatable Options_module::Options::temp_orbs

Definition at line 163 of file Options_module.f90.

◆ threshold

real(wp) Options_module::Options::threshold = 0.0_wp

thresh -

Definition at line 122 of file Options_module.f90.

◆ tot_num_orbitals

integer Options_module::Options::tot_num_orbitals = 0

NORB - Total # of Orbitals.

Definition at line 111 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 112 of file Options_module.f90.

◆ total_memory

integer(longint) Options_module::Options::total_memory

MEMP.

Definition at line 95 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 125 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 126 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 135 of file Options_module.f90.

◆ use_scf

integer Options_module::Options::use_scf

SCFUSE.

Definition at line 97 of file Options_module.f90.

◆ use_ukrmol_integrals

logical Options_module::Options::use_ukrmol_integrals

UKRMOLP_INTS.

Definition at line 90 of file Options_module.f90.

◆ vector_storage_method

integer Options_module::Options::vector_storage_method = SAVE_ALL_COEFFS

Definition at line 185 of file Options_module.f90.

◆ verbosity

integer Options_module::Options::verbosity = 1

Definition at line 136 of file Options_module.f90.

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

/scratch.ssd/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

◆ enh_factor

◆ enh_factor_type

◆ exchange_flag

◆ 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