congen_driver Module Reference

Main CONGEN subroutines.

Functions/Subroutines
subroutine, public	csfgen
	Central CONGEN subroutine. More...
subroutine, private	csfout (ia, ib, megul, nndel, cr, nr)
	Store the wave function to file and reset arrays. More...
subroutine, private	getcon (ntcon, nshcon, nrcon, nshgmx, npmax, nc, nelecg, nsym, nobt, nob, nobi, nsoi, shlmx1, exref, tcon, refcon, error)
	Check tcon data and form refcon array. More...
subroutine, private	getcup (nshlt, def, nd, nshlp, cup, error)
	Set up coupling scheme. More...
subroutine, private	getref (reforb, refgu, nrefo, nelec, refdet, nelr, nsoi, nob, shlmx, nsym, symtyp, nrfomx, e1, e2, e3)
	Form reference list of spin-orbital numbers. More...
subroutine, private	icgcf
	Precomputes needed binomial coefficients. More...
subroutine, private	stwrit (nelect, confpf, qntot, cdimx, icdi, ntso, symtyp, ndimx, indi, nrefo, nodimx, inodi, nsym, gutot, nbmx, isz, navail, idiag, megu, thres, lcdt, megul, lndt, nfto, nrerun, ltri, npflg, nndel, nob, nsoi, nsymp, refdet, nerfs, erfs, nrefop, reforb, refgu, nelp, lpp, sname, error, byproj, lndo, lcdo, iposit, nob0, npmult, ntgsym, mxtarg, nobe, nobp, nobv)
	Write information obtained from &state. More...
subroutine, private	subdel (ndel, ndel1, ndel2, nndel)
	Read CSFs from input stream. More...
subroutine, private	wfnin (nwfngp, nadel, nncsf, ncsf, lcdi, lndi, nelecg, ndprod, nrefog, npcupf, negmax, refdtg, nrfgmx, refgug, ntcon, reforg, nshgmx, nsymmx, mshl, gushl, pqn, cup, ndpmax, nshlp, nconmx, test, nrcon, nshcon, tcon, errorg)
	Set defaults for wave function group parameters. More...
subroutine, private	wfnin0 (nelecp, defltc, nerfg, erfg, gname, qntar, errorg, ndpmax)
	Defaults to be reset before every wfngrp. More...
subroutine, private	wrnmlt (k, sname, nrerun, megul, symtyp, mgvn, s, sz, r, pin, ncsf, byproj, lcdi, lndi, lcdo, lndo, lcdt, lndt, nfto, ltri, idiag, npflg, thres, nelect, nsym, nob, refdet, nftw, iposit, nob0, nobl, nob0l, nx, nobe, nobp, nobv)
	Final text information output. More...
subroutine, private	wvwrit (nwfngp, gname, nelecg, defltc, irfcon, ndprod, symtyp, ntcon, navail, nrefog, nelecp, nshlp, qntar, nshlpt, nshgmx, mshl, gushl, pqn, cup, ncupp, npcupf, refdtg, nelp, ntconp, nshcon, nobt, reforb, refgu, test, nrcon, tcon, refcon, nerfg, erfg, ndpp, nrefop, errorg)
	Display information about the wave function group. More...

Function/Subroutine Documentation

csfgen()

subroutine, public congen_driver::csfgen

Main driver routine: this is a transportable (Cray/IBM) version of CONGEN with the D2h symmetry for MOLECULE re-instated.

Definition at line 49 of file congen_driver.f90.

References congen_pagecontrol::addl(), congen_data::cdimx, congen_data::confpf, csfout(), congen_data::cup, congen_distribution::distrb(), congen_data::exdet, congen_data::exref, getcon(), getcup(), getref(), congen_data::gushl, congen_data::gutot, congen_data::icdi, icgcf(), congen_data::iexcon, congen_data::ift, congen_data::indi, congen_data::inodi, congen_data::iqnstr, congen_data::irfcon, congen_data::jx, congen_data::jy, congen_data::jz, congen_data::ky, congen_data::kz, congen_data::megul, congen_data::mshl, congen_data::mxtarg, congen_data::ncall, congen_data::ncsf, congen_data::ndel, congen_data::ndel1, congen_data::ndel2, congen_data::ndimx, congen_pagecontrol::newpg(), congen_data::next, congen_data::nftr, congen_data::nftw, congen_data::nisz, congen_data::nncsf, congen_data::nndel, congen_data::nnlecg, congen_data::nobi, congen_data::nobt, congen_data::nodimx, congen_data::nrcon, congen_data::nsoi, congen_data::nsym, congen_data::ntcon, congen_data::ntso, congen_data::nu, congen_data::nx, congen_data::ny, congen_data::nz, congen_data::occshl, congen_data::pqnst, congen_projection::projec(), congen_data::qntar, congen_data::qntot, congen_data::shlmx1, congen_pagecontrol::space(), congen_data::sshlst, stwrit(), subdel(), congen_data::symtyp, congen_data::test, wfnin(), wfnin0(), wrnmlt(), and wvwrit().

Referenced by congen().

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csfout()

subroutine, private congen_driver::csfout ( integer, intent(out)  ia, integer, intent(out)  ib, integer, intent(in)  megul, integer, intent(in)  nndel, real(kind=wp), dimension(*), intent(in)  cr, integer, dimension(*), intent(in)  nr  )

private

Writes all determinants present in the CONGEN global arrays (i.e. for the current CSFs) to the output file. The data written are as follows:

     1. NOI           ... number of states
     2. NODI(1:NOI)   ... number of determinants per state
     3. NID           ... number of all determinants
     4. CR(1:NID)     ... determinant multiplicative factors
     5. NI            ... length of integer array defining all determinants
     6. NR(1:NI)      ... integer array defining all determinants as differences w.r.t. reference determinant

Note that this is not the only moment when these data are written. The subroutine congen_distribution::wfn does writing, too, whenever it detects that any further addition of determinants would exceed the storage.

Once the writing is done, this subroutine erases all determinant data.

Parameters

ia	On output, accumulated number of written determinants (value of congen_data::lcdi).
ib	On output, accumulated number of written integers describing the determinants (value of congen_data::lndi).
megul	Output file unit number.
nndel	How many CSFs were read from standard input. If non-zero, nothing will be written to the file and the variables ia and ib will be assigned just the current values of lcdi and lcdt.
cr	Real workspace array; determinant coefficients are expected to be located at index icdi and onwards.
nr	Real workspace array; determinant array pointers are expected to be located at position inodi and onwards, while packed determinant descriptions are expected at position indi and onwards. More specifically, this is true if integer has the same byte size as the real data type. Otherwise the offsets are adjusted so that they allow for inodi - 1 or indi - 1 real numbers before start of the determinant integer data.

Definition at line 752 of file congen_driver.f90.

References congen_data::icdi, congen_data::iidis2, congen_data::indi, congen_data::inodi, congen_data::lcdi, congen_data::lndi, congen_data::lratio, congen_data::ni, congen_data::nid, and congen_data::noi.

Referenced by csfgen().

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getcon()

subroutine, private congen_driver::getcon ( integer, intent(in)  ntcon, integer, dimension(*), intent(inout)  nshcon, integer, dimension(*), intent(in)  nrcon, integer, intent(in)  nshgmx, integer, intent(in)  npmax, integer, intent(inout)  nc, integer, intent(in)  nelecg, integer, intent(in)  nsym, integer, intent(in)  nobt, integer, dimension(*), intent(in)  nob, integer, dimension(*), intent(in)  nobi, integer, dimension(*), intent(in)  nsoi, integer, dimension(*), intent(in)  shlmx1, integer, dimension(*), intent(in)  exref, integer, dimension(3,nshgmx,*), intent(in)  tcon, integer, dimension(nobt,*), intent(inout)  refcon, logical, intent(out)  error  )

private

Definition at line 789 of file congen_driver.f90.

Referenced by csfgen().

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getcup()

subroutine, private congen_driver::getcup ( integer, intent(in)  nshlt, integer, intent(in)  def, integer, intent(in)  nd, integer, dimension(nd), intent(in)  nshlp, integer, dimension(3,nshlt), intent(inout)  cup, logical, intent(out)  error  )

private

Definition at line 853 of file congen_driver.f90.

Referenced by csfgen().

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getref()

subroutine, private congen_driver::getref ( integer, dimension(5,*), intent(in)  reforb, integer, dimension(*), intent(in)  refgu, integer, intent(in)  nrefo, integer, intent(in)  nelec, integer, dimension(*), intent(inout)  refdet, integer, intent(inout)  nelr, integer, dimension(*), intent(in)  nsoi, integer, dimension(*), intent(in)  nob, integer, dimension(*), intent(in)  shlmx, integer, intent(in)  nsym, integer, intent(in)  symtyp, integer, intent(in)  nrfomx, logical, intent(out)  e1, logical, intent(out)  e2, logical, intent(out)  e3  )

private

This subroutine construct the "reference determinant", which is nothing else than a list of unique numbers, one for each electron, where each number corresponds to one of molecular spin-orbitals defined by the &state namelist of CONGEN. The spin-orbitals are labeled sequentially across all symmetries, where all spin-orbitals sharing an orbital (but differing by spin) are kept together with consecutive indices. The order of spins within groups corresponding to a single orbital is "alpha spin, then beta spin". On successful return, the array refdet contains the reference list with indices sorted from smallest to largest.

This subroutine can run into several error conditions that are indicated by logical flags e1, e2, e3 (.true. means that the error occured). They are all related to inconsistencies in the input file.

Parameters

reforb	Reference determinant quintets specification (1 = M-value of shell, 2 = pqn, 3 = number of electrons in shell, 4 = spin orb 1, 5 = spin orb 2)
refgu	Inversion symmetry numbers for orbitals (+1 = gerade, -1 = ungerade). Only used for symtyp = 1 (D_infh).
nrefo	Number of quintets in reforb.
nelec	Input value of number of electrons.
refdet	List of spin-orbital numbers (one for each electron, in increasing order) in reference determinant.
nelr	Computed number of electrons from reforb(3,i).
nsoi	Initial value of spin orb 1 for all symmetries (index runs through all symmetries).
nob	?
symtyp	Point group (0 = C_infv, 1 = D_infh, 2 = D_2h,C_2v,C_s,E).
shlmx	Shell occupancy limit for each symmetry.
nsym	Number of available irreducible representations.
nrfomx	Max number of orbitals for ref state in arrays reforb and refgu.
e1	Output error flag: nrefo out of range.
e2	Output error flag: nelr does not match nelec.
e3	Output error flag: Errors in reforb and refgu arrays.

Definition at line 967 of file congen_driver.f90.

Referenced by csfgen().

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icgcf()

subroutine, private congen_driver::icgcf

private

Calculates the Pascal triangle of a given order. The binomial coefficients are stored in the array binom as concatenated lines of the Pascal triangle, where the consecutive lines share the common value of 1. The array ind contains pointers to line beginnings. The leading elements of the two arrays are:

    ind = 1, 1, 2, 4, 7, ...
  binom = 1, 1, 2, 1, 3, 3, 1, 4, 6, 4, 1, ...

Definition at line 1123 of file congen_driver.f90.

References congen_data::binom, congen_data::ind, and congen_data::jsmax.

Referenced by csfgen().

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stwrit()

subroutine, private congen_driver::stwrit ( integer, intent(in)  nelect, integer, intent(in)  confpf, integer, dimension(3), intent(in)  qntot, integer, intent(in)  cdimx, integer, intent(in)  icdi, integer, intent(in)  ntso, integer, intent(in)  symtyp, integer, intent(in)  ndimx, integer, intent(in)  indi, integer, intent(in)  nrefo, integer, intent(in)  nodimx, integer, intent(in)  inodi, integer, intent(in)  nsym, integer, intent(in)  gutot, integer, intent(in)  nbmx, integer, intent(in)  isz, integer, intent(in)  navail, integer, intent(in)  idiag, integer, intent(in)  megu, real(kind=wp), intent(in)  thres, integer, intent(in)  lcdt, integer, intent(in)  megul, integer, intent(in)  lndt, integer, intent(in)  nfto, integer, intent(in)  nrerun, integer, intent(in)  ltri, integer, dimension(6), intent(in)  npflg, integer, intent(in)  nndel, integer, dimension(nu), intent(in)  nob, integer, dimension(nu), intent(in)  nsoi, integer, intent(in)  nsymp, integer, dimension(*), intent(in)  refdet, integer, intent(in)  nerfs, logical, dimension(9), intent(in)  erfs, integer, intent(in)  nrefop, integer, dimension(5,*), intent(in)  reforb, integer, dimension(*), intent(in)  refgu, integer, intent(in)  nelp, integer  lpp, character(len=80)  sname, logical, intent(inout)  error, integer, intent(in)  byproj, integer, intent(in)  lndo, integer, intent(in)  lcdo, integer, intent(in)  iposit, integer, dimension(nu), intent(in)  nob0, integer  npmult, integer, intent(in)  ntgsym, integer, intent(in)  mxtarg, integer, dimension(nu), intent(in)  nobe, integer, dimension(nu), intent(in)  nobp, integer, dimension(nu), intent(in)  nobv  )

private

This subroutine is called by csfgen after the &state namelist is read, workspace allocated and reference determinant formed. Its purpose is to summarize the so far read input data on standard output (or other unit specified by nftw) and also to print information about the reference determinant.

This subroutine does not alter any of its arguments except for error, which is set to .true. if an error condition occured and to .false. otherwise.

Definition at line 1161 of file congen_driver.f90.

References congen_pagecontrol::addl(), congen_pagecontrol::ctlpg1(), congen_pagecontrol::newpg(), congen_data::nftw, congen_data::nu, congen_data::rhead, and congen_pagecontrol::space().

Referenced by csfgen().

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subdel()

subroutine, private congen_driver::subdel ( integer, dimension(*), intent(inout)  ndel, integer, dimension(*), intent(inout)  ndel1, integer, dimension(*), intent(inout)  ndel2, integer, intent(inout)  nndel  )

private

Definition at line 1308 of file congen_driver.f90.

References congen_data::nftr, and congen_data::nftw.

Referenced by csfgen().

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wfnin()

subroutine, private congen_driver::wfnin ( integer, intent(out)  nwfngp, integer, intent(out)  nadel, integer, intent(out)  nncsf, integer, intent(out)  ncsf, integer, intent(out)  lcdi, integer, intent(out)  lndi, integer, intent(out)  nelecg, integer, intent(out)  ndprod, integer, intent(out)  nrefog, integer, intent(out)  npcupf, integer, intent(in)  negmax, integer, dimension(*), intent(out)  refdtg, integer, intent(in)  nrfgmx, integer, dimension(*), intent(out)  refgug, integer, intent(out)  ntcon, integer, dimension(5,*), intent(out)  reforg, integer, intent(in)  nshgmx, integer, intent(in)  nsymmx, integer, dimension(*), intent(out)  mshl, integer, dimension(*), intent(out)  gushl, integer, dimension(3,*), intent(out)  pqn, integer, dimension(3,*), intent(out)  cup, integer, intent(in)  ndpmax, integer, dimension(*), intent(out)  nshlp, integer, intent(in)  nconmx, integer, dimension(*), intent(out)  test, integer, dimension(*), intent(out)  nrcon, integer, dimension(*), intent(out)  nshcon, integer, dimension(3,nshgmx,*), intent(out)  tcon, logical, intent(out)  errorg  )

private

Definition at line 1377 of file congen_driver.f90.

Referenced by csfgen().

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wfnin0()

subroutine, private congen_driver::wfnin0 ( integer, dimension(*), intent(out)  nelecp, integer, intent(out)  defltc, integer, intent(in)  nerfg, logical, dimension(*), intent(out)  erfg, character(len=80), intent(out)  gname, integer, dimension(3), intent(out)  qntar, logical  errorg, integer, intent(in)  ndpmax  )

private

This subroutine is called from csfgen before every attempt to read next &wfngrp namelist. It erases all previous values to avait new input.

Parameters

nelecp	Number of electrons per electron set within the wave function group.
defltc	Use of user-specified intermediate coupling.
nerfg	Size of the array erfg.
erfg	Array of error condition flags.
gname	Arbitrary namelist text description (max 80 characters).
qntar	Triplet of total quantum numbers for the wave function.
errorg	Error flag (not used).
ndpmax	Size of the array nelecp.

Definition at line 1447 of file congen_driver.f90.

Referenced by csfgen().

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wrnmlt()

subroutine, private congen_driver::wrnmlt ( integer, intent(in)  k, character(len=80), intent(in)  sname, integer, intent(in)  nrerun, integer, intent(in)  megul, integer, intent(in)  symtyp, integer, intent(in)  mgvn, real(kind=wp), intent(in)  s, real(kind=wp), intent(in)  sz, real(kind=wp), intent(in)  r, real(kind=wp), intent(in)  pin, integer, intent(in)  ncsf, integer, intent(in)  byproj, integer, intent(in)  lcdi, integer, intent(in)  lndi, integer, intent(in)  lcdo, integer, intent(in)  lndo, integer, intent(in)  lcdt, integer, intent(in)  lndt, integer, intent(in)  nfto, integer, intent(in)  ltri, integer, intent(in)  idiag, integer, dimension(6), intent(in)  npflg, real(kind=wp), intent(in)  thres, integer, intent(in)  nelect, integer, intent(in)  nsym, integer, dimension(*), intent(in)  nob, integer, dimension(*), intent(in)  refdet, integer  nftw, integer, intent(in)  iposit, integer, dimension(*), intent(in)  nob0, integer, dimension(nx), intent(in)  nobl, integer, dimension(nx), intent(in)  nob0l, integer, intent(in)  nx, integer, dimension(nx), intent(in)  nobe, integer, dimension(nx), intent(in)  nobp, integer, dimension(nx), intent(in)  nobv  )

private

Definition at line 1473 of file congen_driver.f90.

Referenced by csfgen().

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wvwrit()

subroutine, private congen_driver::wvwrit ( integer, intent(in)  nwfngp, character(len=80), intent(in)  gname, integer, intent(in)  nelecg, integer, intent(in)  defltc, integer, intent(in)  irfcon, integer, intent(in)  ndprod, integer, intent(in)  symtyp, integer, intent(in)  ntcon, integer, intent(in)  navail, integer, intent(in)  nrefog, integer, dimension(*), intent(in)  nelecp, integer, dimension(*), intent(in)  nshlp, integer, dimension(3), intent(in)  qntar, integer, intent(in)  nshlpt, integer, intent(in)  nshgmx, integer, dimension(*), intent(in)  mshl, integer, dimension(*), intent(in)  gushl, integer, dimension(3,*), intent(in)  pqn, integer, dimension(3,*), intent(in)  cup, integer, intent(in)  ncupp, integer, intent(in)  npcupf, integer, dimension(*), intent(in)  refdtg, integer, intent(in)  nelp, integer, intent(in)  ntconp, integer, dimension(*), intent(in)  nshcon, integer, intent(in)  nobt, integer, dimension(5,*), intent(in)  reforb, integer, dimension(*), intent(in)  refgu, integer, dimension(*), intent(inout)  test, integer, dimension(*), intent(in)  nrcon, integer, dimension(3,nshgmx,*), intent(in)  tcon, integer, dimension(*), intent(in)  refcon, integer, intent(in)  nerfg, logical, dimension(11), intent(in)  erfg, integer, intent(in)  ndpp, integer, intent(in)  nrefop, logical, intent(inout)  errorg  )

private

Definition at line 1522 of file congen_driver.f90.

References congen_pagecontrol::addl(), congen_pagecontrol::newpg(), congen_data::nftw, congen_data::rhead, and congen_pagecontrol::space().

Referenced by csfgen().

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