Distribute electrons to available orbitals.

Functions/Subroutines
subroutine, private	assign (nshl, ndist, nused, refcon, excon, qnstor, nx, nftw)
	Assign quantum numbers to real shells. More...

subroutine, private	cgcoef (j1, j2, j3, m3, n, ms, c, intpfg)
	Clebsch-Gordan coefficients. More...

subroutine, private	getsa (ne, l, is, isz, m, nc, c, iso)
	Form `ne` electrons in a shell coupled to (l,is). More...

subroutine, private	getsm (ne, isz, nc, c, iso)
	Form `ne` electrons in a shell coupled to (l,is). More...

subroutine, private	getso (ns, intpfg, nti, iqns, ci, nd, id, cd, last)
	? More...

subroutine, private	cplea (nncsf, nadel, x, nftw)
	Loop through (and fill) all allowed couplings for a given electron distribution into shells. More...

subroutine, private	cplem (nncsf, nadel, x, nftw)
	? More...

subroutine, public	distrb (nelecp, nshlp, shlmx, occshl, nslsv, kdssv, loopf, ksss, pqn, occst, shlmx1, pqnst, mshl, mshlst, gushl, gushst, cup, cupst, ndprod, symtyp, confpf, sshl, sshlst, ncsf, nncsf, nadel, nndel, x, nftw)
	Distribute electrons to spin-orbitals. More...

subroutine, private	packdet (iqn, ni, jqn, nj, ci, cj, nt)
	Copy determinant data. More...

subroutine, private	print1 (qnstor)
	? More...

subroutine, private	print2 (iidis1)
	? More...

subroutine, private	print3 (iidis1, i13)
	? More...

subroutine, private	print4 (nd, x, ix)
	? More...

subroutine, private	print5 (nd, ndi)
	? More...

subroutine, private	state (ns, x, last, nd, confpf)
	? More...

subroutine	wfcple (nam, iqn, isz, icup, iqns, c, last, lc2, intpfg)
	? More...

subroutine, private	wfn (nncsf, nadel, iidist, iidis3, nodi, ndi, cdi, ndel, pqnshl, x, ix, nx)
	TODO... More...

Function/Subroutine Documentation

◆ assign()

subroutine, private congen_distribution::assign	(	integer, intent(in)	nshl,
		integer, intent(inout)	ndist,
		integer, intent(out)	nused,
		integer, dimension(nobt,max(ntcon,1)), intent(in)	refcon,
		integer, dimension(nobt), intent(inout)	excon,
		integer, dimension(*), intent(out)	qnstor,
		integer, intent(in)	nx,
		integer, intent(in)	nftw
	)

private

Parameters

nshl	Number of shells.
ndist	Number of distributions generated from a given set of shells.
nused	Number of slots used for finally assigned shells.
refcon	?
excon	?
qnstor	Finally assigned quantum numbers.
nx	Dimension of x overlayed with `qnstor`.
nftw	Text output file unit.

Definition at line 53 of file congen_distribution.f90.

References congen_data::ift, congen_data::nobi, congen_data::nobt, congen_data::nrcon, congen_data::nshsym, congen_data::nst, congen_data::ntcon, congen_data::occshl, congen_data::pqnst, congen_data::qnshlr, congen_data::sshlst, and congen_data::test.

Referenced by cplea(), and cplem().

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◆ cgcoef()

subroutine, private congen_distribution::cgcoef	(	integer, intent(in)	j1,
		integer, intent(in)	j2,
		integer, intent(in)	j3,
		integer, intent(in)	m3,
		integer, intent(inout)	n,
		integer, dimension(2,*), intent(inout)	ms,
		real(kind=wp), dimension(*), intent(inout)	c,
		integer, intent(in)	intpfg
	)

private

Evaluates all Clebsch-Gordan coefficients for given \( j_1, j_2, j_2 \) and \( m_3 \).

Parameters

j1	Angular momentum 1.
j2	Angular momentum 2.
j3	Angular momentum 3.
m3	Angular momentum projection 3.
n	On return, number of (`m1`, `m2`) pairs giving non-zero Clebsch-Gordan coefficients.
ms	On return, pairs of projections `m1`, `m2` for angular momenta j1 and j2.
c	On return, array of resulting `n` Clebsch-Gordan coefficients.
intpfg	Requested text output intensity.

Definition at line 197 of file congen_distribution.f90.

References congen_data::binom, congen_data::ind, congen_data::nftw, and congen_data::thresh1.

Referenced by wfcple().

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◆ cplea()

subroutine, private congen_distribution::cplea	(	integer	nncsf,
		integer	nadel,
		real(wp), dimension(*), target	x,
		integer	nftw
	)

private

    CUPSET IS THE ENTRY TO SET LOCATIONS OF ARRAYS
        MSHL(NSHL)     SYMMETRY NUMBER FROM ZERO TO N-1 (MVALUE)
        QNSHL(3,2*NSHL-1)
                       1 -- MULT / 2 -- SYMMETRY / 3 -- +- (NOT USED)
        CUP(3,NSHL-1)
        QNTOT(3)       TOTAL QN'S
        SPNMIN(NSHL-1) TEMP STORAGE FOR LOWEST SPIN COUPLING
        X(NX)          WORK AREA (R*8)
        NSHL           NUMBER OF TRUE SHELLS OCCUPIED
        NSTATE         NUMBER OF COUPLINGS (COMPUTED)
        NTYPE          PROTO-TYPE NUMBER (INPUT)
        NDIST          NUMBER OF PQN ASSIGNMENTS
        NCSF           RUNNING CSF NUMBER
        SYMTYP         GE 2 FOR MOLECULE
        CONPF          PRINT FLAG

        GUSHELL(NSHL)  GU VALUE FOR EACH SHELL
        SHLMX(NSHL)    MAX OCCUPATION FOR A SHELL
        OCCSHL(NSHL)   COMPRESSED SHELL OCC'S / ALL ZEROS DELETED
                       AND PSEUDO SHELLS EXPANDED
        QNSHL(3,NSHL)  FIRST INDEX = 1 MULTIPLICITY FOR EACH COUPLING
                       FIRST INDEX = 2 M-VALUE FOR EACH COUPLING
                       FIRST INDEX = 3 +1 FOR (S+) -1 FOR (S-)
                                       OTHERWIZE ZERO
        CUP(3,NSHL)    COUPLING SCEME IN ORDER STATE A TO STATE B
                       GIVES STATE C
        QNTOT(3)       INPUT STATE TO BE SEARCHED FOR. ORDER: MULTI-
                       PLICITY,ANG.MOM., PLUS(+1) OR MINUS(-1)
        GUTOT          G(+1) OR U(-1) FOR INPUT STATE
        KSLIM(2,NSHL)  FIRST INDEX = 1  IS NUMBER OF STATES
                       ALREDY LOOPED OVER IN A SHELL
                       FIRST INDEX = 2 IS THE NUMBER OF STATES FOR
                       A SHELL
        MCLIM(2,NSHL)  FIRST INDEX = 1 IS THE NUMBER OF STATES
                       ALREADY LOOPED OVER IN A COUPLING
                       FIRST INDEX = 2 IS THE MAXIMUM NUMBER OF STATES
                       IN A COUPLING
        QNTMP(2,3,NSHL) FIRST INDEX POINTS ON + OR
        QNTMP(2,3,NSHL) FIRST INDEX POINTS ON +- AND M(2 AND 1 RESP.)
                       SECOND INDEX POINTS ON POSSIBLE COUPLINGS
                       (M+M,M-M,2*M,S+,S-) SAVE AREA DOWN THE LOOPS
        SPNMIN(NSHL)   MIN MULTIPLICITY FOR A COUPLING

Definition at line 574 of file congen_distribution.f90.

References assign(), congen_data::cdimx, congen_data::confpf, congen_data::cup, congen_data::gushl, congen_data::gutot, congen_data::icdi, congen_data::iexcon, congen_data::indi, congen_data::inodi, congen_data::iqnstr, congen_data::irfcon, congen_data::kslim, congen_data::lg, congen_data::mclim, congen_data::mshl, congen_data::ndel, congen_data::ndimx, congen_data::ndist, congen_data::next, congen_data::nndel, congen_data::nodimx, congen_data::nshl, congen_data::nstate, congen_data::nx, congen_data::occshl, print1(), print2(), print3(), congen_data::qnshl, congen_data::qntar, congen_data::qntot, congen_data::shlmx1, congen_data::spnmin, and wfn().

Referenced by distrb().

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◆ cplem()

subroutine, private congen_distribution::cplem	(	integer	nncsf,
		integer	nadel,
		real(wp), dimension(*), target	x,
		integer	nftw
	)

private

Parameters

nncsf	Number of CSFs (total).
nadel	Number of processed configurations.
x	Real workspace (or the free part of it).
nftw	Text output unit.

Definition at line 801 of file congen_distribution.f90.

References assign(), congen_data::confpf, congen_data::cup, congen_data::icdi, congen_data::iexcon, congen_data::indi, congen_data::inodi, congen_data::iqnstr, congen_data::irfcon, congen_data::lg, congen_data::mshl, congen_data::ndel, congen_data::ndist, congen_data::next, congen_data::nndel, congen_data::nshl, congen_data::nstate, congen_data::nx, congen_data::occshl, print1(), print2(), print3(), congen_data::qnshl, congen_data::qntar, congen_data::qntot, congen_data::shlmx1, congen_data::spnmin, and wfn().

Referenced by distrb().

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◆ distrb()

subroutine, public congen_distribution::distrb	(	integer, dimension(*), intent(in)	nelecp,
		integer, dimension(*), intent(in)	nshlp,
		integer, dimension(*), intent(in)	shlmx,
		integer, dimension(*), intent(inout)	occshl,
		integer, dimension(*), intent(inout)	nslsv,
		integer, dimension(*), intent(inout)	kdssv,
		integer, dimension(*), intent(inout)	loopf,
		integer, dimension(*), intent(inout)	ksss,
		integer, dimension(3,*), intent(in)	pqn,
		integer, dimension(*), intent(inout)	occst,
		integer, dimension(*), intent(in)	shlmx1,
		integer, dimension(3,*), intent(out)	pqnst,
		integer, dimension(*), intent(in)	mshl,
		integer, dimension(*), intent(out)	mshlst,
		integer, dimension(*), intent(in)	gushl,
		integer, dimension(*), intent(out)	gushst,
		integer, dimension(3,*), intent(in)	cup,
		integer, dimension(3,*), intent(inout)	cupst,
		integer, intent(in)	ndprod,
		integer, intent(in)	symtyp,
		integer, intent(in)	confpf,
		integer, dimension(*), intent(in)	sshl,
		integer, dimension(*), intent(out)	sshlst,
		integer, intent(in)	ncsf,
		integer	nncsf,
		integer	nadel,
		integer, intent(in)	nndel,
		real(kind=wp), dimension(*)	x,
		integer	nftw
	)

This subroutine will generate all possible configuration state functions subject to setup and constraints set by the input namelist. All generated configurations are normally stored in the global arrays nodi, ndi and cdi, but if the storage is about to overflow (which is very likely for large molecules), it is flushed to the output file sooner (see congen_distribution::wfn), providing space for further configurations.

Parameters

nelecp	Number of electrons per set of orbitals.
nshlp	Number of shells in a set of orbitals.
shlmx	Max occupation of a shell or a pseudoshell.
occshl	On return, occupation of shells / pseudoshells.
nslsv	Save area for index, per shell.
kdssv	?
loopf	Pointer for zero occup or pseudoshell, per shell.
ksss	Save area for index, per shell.
pqn	Shell data (triplet per shell): 1st == 0 (pseudoshell) or /= 0 (real shell index), 2nd start index for pseudoshell, 3rd end index for pseudoshell.
occst	?
shlmx1	?
pqnst	?
mshl	Quantum number of a shell or of a pseudoshell, per shell.
mshlst	?
gushl	Gerade/ungerade flag, per shell.
gushst	?
cup	Coupling scheme.
cupst	Expanded shells with zeroes deleted.
ndprod	Number of sets of orbitals.
symtyp	Symmetry group flag (< 2 diatomic, >= 2 abelian).
confpf	?
sshl	?
sshlst	?
ncsf	?
nncsf	?
nadel	?
nndel	?
x	Real workspace.
nftw	Unit for text output of the program.

Definition at line 994 of file congen_distribution.f90.

References congen_data::confpf, cplea(), cplem(), congen_data::ncsf, congen_data::ndist, congen_data::nshl, congen_data::nstate, and congen_data::ntyp.

Referenced by congen_driver::csfgen().

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◆ getsa()

subroutine, private congen_distribution::getsa	(	integer, intent(in)	ne,
		integer, intent(in)	l,
		integer, intent(in)	is,
		integer, intent(in)	isz,
		integer, intent(in)	m,
		integer, intent(out)	nc,
		real(kind=wp), dimension(*), intent(out)	c,
		integer, dimension(*), intent(inout)	iso
	)

private

This version is for linear molecules (Alchemy).

Parameters

ne	Number of electrons.
l	Lambda of shell.
is	Spin of coupled shell (is=2*s+1).
isz	2*sz+1
m	Projection of lambda of coupled shell.
nc	Number of determinants required for shell.
c	Coefficient of determinant,
iso	Spin-orbitals for determinants according to the following table 0 sa 0 l+a 1 sb 1 l+b 2 l-a 3 l-b

Definition at line 289 of file congen_distribution.f90.

References congen_data::root2.

Referenced by getso().

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◆ getsm()

subroutine, private congen_distribution::getsm	(	integer, intent(in)	ne,
		integer, intent(in)	isz,
		integer, intent(out)	nc,
		real(kind=wp), dimension(*), intent(out)	c,
		integer, dimension(*), intent(out)	iso
	)

private

This version is for non-linear molecules (Molecule).

Parameters

ne	Number of electrons
isz	2*sz+1
nc	Number of determinants required for shell.
c	Coefficient of determinant.
iso	Spin-orbitals for determinants according to the following table: 0 sa 0 l+a 1 sb 1 l+b 2 l-a 3 l-b

Definition at line 374 of file congen_distribution.f90.

Referenced by getso().

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◆ getso()

subroutine, private congen_distribution::getso	(	integer, intent(in)	ns,
		integer, intent(in)	intpfg,
		integer, intent(in)	nti,
		integer, dimension(2,ns,*), intent(in)	iqns,
		real(kind=wp), dimension(*), intent(in)	ci,
		integer, intent(inout)	nd,
		integer, dimension(*), intent(inout)	id,
		real(kind=wp), dimension(*), intent(inout)	cd,
		integer, intent(in)	last
	)

private

Parameters

ns	?
intpfg	Print level flag.
nti	?
iqns	?
ci	?
nd	?
id	?
cd	?
last	?

Definition at line 416 of file congen_distribution.f90.

References getsa(), getsm(), congen_data::mshl, congen_data::ne, congen_data::nftw, congen_data::nnlecg, congen_data::occshl, congen_data::qnshl, and congen_data::symtyp.

Referenced by state().

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◆ packdet()

subroutine, private congen_distribution::packdet	(	integer, dimension(2,ni,*), intent(in)	iqn,
		integer, intent(in)	ni,
		integer, dimension(2,nj,*), intent(out)	jqn,
		integer, intent(in)	nj,
		real(kind=wp), dimension(*), intent(in)	ci,
		real(kind=wp), dimension(*), intent(out)	cj,
		integer, intent(in)	nt
	)

private

Whatever was this function originally designed for, it just straghtforwardly copies arrays of data.

Parameters

iqn	Source data for `jqn`.
ni	Second rank of `iqn`.
jqn	Destination for data from `iqn`.
nj	Second rank of `jqn`.
ci	Source data for `cj`.
cj	Destination for data from `ci`.
nt	Minimal dimension of of `ci` and `cj` and of the third rank of `iqn` and `jqn`.

Definition at line 1280 of file congen_distribution.f90.

Referenced by state().

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◆ print1()

subroutine, private congen_distribution::print1 ( integer, dimension(*), intent(in) qnstor )

private

Definition at line 1299 of file congen_distribution.f90.

References congen_pagecontrol::addl(), congen_data::blnk43, congen_data::confpf, congen_data::gushl, congen_data::header, congen_data::lp, congen_data::mshl, congen_data::ndist, congen_data::ne, congen_pagecontrol::newpg(), congen_data::nftw, congen_data::nitem, congen_data::nnlecg, congen_data::nshl, congen_data::ntyp, congen_data::occshl, congen_data::pqnst, congen_data::qnshl, congen_pagecontrol::space(), congen_data::star, congen_data::symtyp, congen_pagecontrol::taddl(), and congen_pagecontrol::taddl1().

Referenced by cplea(), and cplem().

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◆ print2()

subroutine, private congen_distribution::print2 ( integer, intent(in) iidis1 )

private

Definition at line 1408 of file congen_distribution.f90.

References congen_pagecontrol::addl(), congen_data::blnk43, congen_data::confpf, congen_data::cup, congen_data::header, congen_data::lp, congen_data::ncsf, congen_data::ndist, congen_data::nftw, congen_data::nitem, congen_data::nshl, congen_data::nstate, congen_data::qnshl, congen_pagecontrol::space(), and congen_data::symtyp.

Referenced by cplea(), and cplem().

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◆ print3()

subroutine, private congen_distribution::print3	(	integer, intent(in)	iidis1,
		integer, intent(in)	i13
	)

private

Definition at line 1473 of file congen_distribution.f90.

References congen_pagecontrol::addl(), congen_data::confpf, congen_data::ncsf, congen_data::ndist, congen_data::nftw, congen_data::nitem, congen_data::nshl, congen_data::nstate, congen_data::ntyp, congen_pagecontrol::space(), congen_data::star, and congen_pagecontrol::taddl().

Referenced by cplea(), and cplem().

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◆ print4()

subroutine, private congen_distribution::print4	(	integer, intent(in)	nd,
		real(kind=wp), dimension(*), intent(in)	x,
		integer, dimension(*), intent(in)	ix
	)

private

Definition at line 1507 of file congen_distribution.f90.

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

Referenced by wfn().

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◆ print5()

subroutine, private congen_distribution::print5	(	integer, intent(in)	nd,
		integer, dimension(*), intent(in)	ndi
	)

private

Definition at line 1551 of file congen_distribution.f90.

References congen_pagecontrol::addl(), congen_data::ncsf, and congen_data::nftw.

Referenced by wfn().

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◆ state()

subroutine, private congen_distribution::state	(	integer	ns,
		real(kind=wp), dimension(*), intent(inout), target	x,
		integer, intent(in)	last,
		integer, intent(inout)	nd,
		integer, intent(in)	confpf
	)

private

Parameters

ns	Actually, this is just reference to the global congen_data::nshl (number of shells in the set of orbitals currently being processed.)
x	Real workspace (or the currently free part of it).
last	Number of available elements in the workspace.
nd	?
confpf	Print level flag.

Definition at line 1602 of file congen_distribution.f90.

References congen_data::cup, getso(), congen_data::lratio, congen_data::ne, congen_data::nisz, congen_data::nnlecg, packdet(), congen_data::qnshl, and wfcple().

Referenced by wfn().

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◆ wfcple()

subroutine congen_distribution::wfcple	(	integer, intent(in)	nam,
		integer, dimension(3,*)	iqn,
		integer, intent(in)	isz,
		integer, dimension(3,lg), intent(in)	icup,
		integer, dimension(2,nam,*), intent(inout)	iqns,
		real(kind=wp), dimension(*), intent(inout)	c,
		integer, intent(in)	last,
		integer, intent(inout)	lc2,
		integer	intpfg
	)

Definition at line 1667 of file congen_distribution.f90.

References cgcoef(), congen_data::lg, congen_data::nftw, and congen_data::root2.

Referenced by state().

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◆ wfn()

subroutine, private congen_distribution::wfn	(	integer, intent(inout)	nncsf,
		integer, intent(inout)	nadel,
		integer, intent(inout)	iidist,
		integer, intent(out)	iidis3,
		integer, dimension(*), intent(inout)	nodi,
		integer, dimension(*), intent(inout)	ndi,
		real(kind=wp), dimension(*), intent(inout)	cdi,
		integer, dimension(*), intent(in)	ndel,
		integer, dimension(*), intent(in)	pqnshl,
		real(kind=wp), dimension(*)	x,
		integer, dimension(*)	ix,
		integer	nx
	)

private

One of interesting features of this subroutine is that it can detect if the storage for determinants is about to overflow. In such a case it will automatically flush the data to the output file (not waiting for the call to congen_driver::csfout), providing space for further calculation.

Parameters

nncsf	Number of CSFs (total).
nadel	Number of processed configurations.
iidist	?
iidis3	?
nodi	Number of determinants per CSF (1 ... `noi`).
ndi	Compressed determinants (1 ... `nid`).
cdi	Determinant coefficients (1 ... `nid`).
ndel	Configurations read from input.
pqnshl	?
x	Real workspace, far enough after the chunk corresponding to `pqnshl`.
ix	Actually, the same address as `x`, so the same workspace (just cast to integer).
nx	Available elements in the real workspace.

Definition at line 1814 of file congen_distribution.f90.

References congen_data::cdimx, congen_data::confpf, congen_data::exdet, congen_data::exref, congen_data::iidis2, congen_data::lcdi, congen_data::lndi, congen_data::lratio, congen_data::megul, congen_data::ncall, congen_data::ncsf, congen_data::ndimx, congen_data::ndist, congen_data::nftw, congen_data::ni, congen_data::nid, congen_data::nndel, congen_data::nnlecg, congen_data::nodimx, congen_data::noi, congen_data::nonew, congen_data::norep, congen_data::nshl, congen_data::nsoi, congen_data::ntso, congen_data::occshl, print4(), print5(), congen_data::shlmx1, congen_data::sshlst, and state().

Referenced by cplea(), and cplem().

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Functions/Subroutines

Function/Subroutine Documentation

◆ assign()

◆ cgcoef()

◆ cplea()

◆ cplem()

◆ distrb()

◆ getsa()

◆ getsm()

◆ getso()

◆ packdet()

◆ print1()

◆ print2()

◆ print3()

◆ print4()

◆ print5()

◆ state()

◆ wfcple()

◆ wfn()