congen_data.f90 File Reference

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Modules
module	congen_data
	Module containing parameters / data required throughout the CONGEN program.

Variables
integer, parameter	congen_data::lg = 75
	??? used to dimension arrays below; also in CPLE[A,M]. More...
integer, parameter	congen_data::nu = 20
	Maximal number of irreducible representation (= max dimension of NOB etc.). More...
integer, parameter	congen_data::ny = 150
	Used to dimension REFGU and REFORB in csfgen. Limit on input variable NREFO. More...
integer, parameter	congen_data::nz = 150
	Used to dimension REFDET in congen_driver::csfgen; maximum number of electrons. More...
integer, parameter	congen_data::jx = 75
	Used to dimension many arrays in congen_driver::csfgen; limit on the sum of elements in the NSHLP array. More...
integer, parameter	congen_data::jy = 10
	Used to dimension various arrays in csfgen including NELECP and NSHLP. Limit on input variable NDPROD. More...
integer, parameter	congen_data::jz = 10
	Maximum number of constraints upon CSFs accepted (limit on input variable NTCON). More...
integer, parameter	congen_data::ky = 75
	Used to dimension REFGUG and REFORG in congen_driver::csfgen. Limit on input variable NREFOG? More...
integer, parameter	congen_data::kz = 500
	Used to dimension REFDTG in csfgen; limit on input variable NELECG? More...
integer, parameter	congen_data::mxtarg = 50
	Maximum number of target state symmetries. More...
real(kind=wp), parameter	congen_data::root2 = 0.7071067811865475_wp
	Note that this is actually inverse square root! More...
real(kind=wp), parameter	congen_data::thresh1 = 1.E-10_wp
	Threshold used in congen_distribution::cgcoef. More...
real(kind=wp), parameter	congen_data::thresh2 = 1.0E-30_wp
	Threshold used in congen_projection::wfgntr. More...
integer, parameter	congen_data::nitem = 9
	Number of interesting things printed per line in the PRINT* routines. More...
integer, parameter	congen_data::nftr = 5
	Unit number for reading standard input. More...
integer	congen_data::nftw = 6
	Unit number for printing; may be changed via the STATE namelist so not a parameter. More...
character(len=4), dimension(3), parameter	congen_data::blnk43 = (/ ' ', ' ', ' ' /)
character(len=8), dimension(7), parameter	congen_data::header = (/ 'SHELL NO', 'OCCSHL ', 'SYM ', 'GUSHL ', 'PQN ', 'QNSHL ', 'CUP ' /)
character(len=4), dimension(7), parameter	congen_data::rhead = (/ ' ', 'MSHL', 'PQN ', 'NES ', 'SO1 ', 'SO2 ', 'G/U ' /)
character(len=3), parameter	congen_data::lp = ' ( '
character(len=1), parameter	congen_data::star = '*'
character(len=1), dimension(132)	congen_data::head
	String with output page number and user-specific header text. More...
integer	congen_data::lppmax
	Pagination limit - how many lines between two headers. More...
integer	congen_data::lppr
	Global output line counter – number of lines on current page. More...
integer	congen_data::npage
	Page counter, currently limited to 3 digits (see congen_pagecontrol::addl). More...
integer	congen_data::lratio
	Ratio of real size to integer size. Used to manage workspace data. More...
integer	congen_data::icdi
	Position in workspace where the determinant coefficients start (one coeff per one determinant). More...
integer	congen_data::iexcon
	Position in workspace where EX constraints start. More...
integer	congen_data::indi
	Position in workspace where packed determinants start (each as size + replacements). More...
integer	congen_data::inodi
	Position in workspace where CSFs start (as number of determinants per CSF). More...
integer	congen_data::iqnstr
	Starting position in workspace for per-shell quantum numbers (e.g. congen_distribution::cplem). More...
integer	congen_data::irfcon
integer	congen_data::ndel
	Workspace position used for the CSFs read from input. More...
integer	congen_data::ndel1
	Workspace position used for reading CSFs from the input. More...
integer	congen_data::ndel2
	Workspace position used for reading CSFs from the input. More...
integer	congen_data::gutot
	Total gerade (= +1) / ungerade (= -1) quantum number. More...
integer	congen_data::nisz
	Total S_z, set by CSFGEN, defaults to first element of qntot. More...
integer	congen_data::nndel
	Number of workspace elements used for reservation of space needed when reading CSFs from input. More...
integer	congen_data::nnlecg
	The total number of electrons which are movable within the current wfn group. More...
integer	congen_data::symtyp
	Symmetry type, 0 = C_infv, 1 = D_infh, 2 = {D_2h, C_2v, C_s, E}. More...
integer, dimension(3, lg)	congen_data::cup
	Coupling scheme data. ??? More...
integer, dimension(3, lg)	congen_data::pqnst
integer, dimension(lg)	congen_data::gushl
	Gerade/ungerade per shell. More...
integer, dimension(lg)	congen_data::mshl
	Symmetry number from zero to n-1 (mvalue). More...
integer, dimension(lg)	congen_data::occshl
	Compressed shell occupations, all zeros deleted and pseudo shells expanded. More...
integer, dimension(lg)	congen_data::qnshlr
	Total quantum numbers for all shells in the set of orbitals being processed. More...
integer, dimension(lg)	congen_data::spnmin
integer, dimension(lg)	congen_data::sshlst
integer, dimension(2, lg)	congen_data::kslim
integer, dimension(2, lg)	congen_data::mclim
integer, dimension(3, 2 *lg)	congen_data::qnshl
integer, dimension(3)	congen_data::qntar
	Coupling control for current wfn group. ??? More...
integer, dimension(3)	congen_data::qntot
	Total quantum numbers. More...
integer, dimension(nu)	congen_data::shlmx1
	Maximal occupancy of orbitals per symmetry. More...
integer, parameter	congen_data::jsmax = 20
	Maximal order of precomputed binomial coefficients. More...
real(kind=wp), dimension((jsmax *jsmax+3 *jsmax+4)/2)	congen_data::binom
	Table of precomputed Pascal triangle. More...
integer, dimension(jsmax+2)	congen_data::ind
	Pascal triangle row pointers into congen_data::binom. More...
integer	congen_data::ift
	Used to signal to congen_distribution::assign to initialize some variables. More...
integer	congen_data::nobt
	Total number of all orbitals considered in the calculation, essentially equal to sum(nob). More...
integer	congen_data::ntcon
integer	congen_data::nsym
	Number of symmetries given in input file (right-trimmed of those with zero orbitals). More...
integer, dimension(nu)	congen_data::nobi
	Running index of the first orbital in each symmetry. More...
integer, dimension(nu)	congen_data::nshsym
integer, dimension(jz)	congen_data::nrcon
integer, dimension(jz)	congen_data::test
	Determines which of the two types of constraints will be used. More...
integer, dimension(nu, lg)	congen_data::nst
	Pointer to shell index and order count; only used in congen_distribution::assign. More...
integer	congen_data::confpf
	Print flag for the amount of print given of configurations and prototypes. More...
integer	congen_data::ncsf
	Total number of CSFs generated. More...
integer	congen_data::ne
integer	congen_data::nshl
	Number of shells in the set of orbitals currently being processed. More...
integer	congen_data::ntyp
	Prototype number, updated in congen_distribution::distrb. More...
integer	congen_data::cdimx
	Maximal number of determinants. More...
integer	congen_data::ndist
	Number of distributions generated from set of shells (set in congen_distribution::assign). More...
integer	congen_data::nstate
	Number of couplings computed in congen_distribution::cplea or congen_distribution::cplem. More...
integer	congen_data::megul
	File unit for binary output of generated configurations. More...
integer	congen_data::ncall
	Used to signal to "wfn" to initialize some variables. More...
integer	congen_data::ndimx
	Maximal number of workspace elements usable for packed determinant data. More...
integer	congen_data::nncsf
	Number of CSFs generated by congen_distribution::wfn (total). More...
integer	congen_data::nodimx
	Maximal number of workspace elements usable for CSF information. More...
integer	congen_data::ntso
	Total number of spin-orbitals, given the orbitals and their maximal occupacy (from group properties). More...
integer, dimension(:), allocatable	congen_data::exdet
integer, dimension(:), allocatable	congen_data::exref
	Population of spin-orbitals (0 = not populated, 1 = populated). More...
integer, dimension(lg)	congen_data::nonew
integer, dimension(lg)	congen_data::norep
integer, dimension(nu)	congen_data::nsoi
	Running index of the first spin-orbital within given total symmetry. More...
integer	congen_data::iidis2
integer	congen_data::lcdi
	Total number of determinants (including those already flushed to disk). More...
integer	congen_data::lndi
	Total number of integers forming packed determinants. More...
integer	congen_data::ni
	Number of determinants currently in memory. More...
integer	congen_data::nid
	Length of the integer array containing all packed determinants. More...
integer	congen_data::noi
	Number of determinants per CSF. More...
integer	congen_data::next
	Position in the workspace indicating the first unused element. More...
integer	congen_data::nx
	Full or remaining workspace size (depending on context). More...
integer	congen_data::idcp
integer	congen_data::idop
integer	congen_data::ieltp