Projection on spin states. More...

Functions/Subroutines
subroutine, private	cntrct (nelt, no, ndo, cdo, thres)
	Throw away determinants with negligible contribution.
subroutine, private	dophz (nftw, nocsf, nelt, ndtrf, nconf, indo, ndo, lenndo, icdo, cdo, lencdo, iphz, leniphz, iphz0, leniphz0, nctarg, nctgt, notgt, mrkorb, mdegen, ntgsym, mcont, symtyp, npflg)
	Phase factor.
subroutine, private	dophz0 (nftw, nocsf, nelt, ndtrf, nconf, indo, ndo, lenndo, icdo, cdo, lencdo, iphz, npflg)
	Phase factor.
integer function, private	iphase (nconf, nelt)
	Sequence phase factor.
subroutine, private	mkorbs (nob, nsym, mn, mg, mm, ms, norb, nsrb_in, map, mpos, iposit, nobl, nob0l, symtyp)
	Compute the orbital table.
subroutine, private	pkwf (nod, ieltp, cdo, mdo, idopl, mdop, idcpl, mdcp, nftw, ndo, ndto, len_ndto, ithis_csf)
	Pack wave function.
subroutine, private	pmkorbs (nob, nobe, nsym, mn, mg, mm, ms, nsrb, norb, nsrbd, map, mpos, iposit, symtyp)
	?
subroutine, private	popnwf (nsrb, nsrbs, nelt, ndtrf, mopmx, mdop, mdcp, mop, mdc, mdo, ndta, nod, nda, idop, idcp, ieltp, flip, nalm)
	Get open-shell part of determinants.
subroutine, private	prjct (nelt, mxss, nodi, ndo, cdi, nodo, cdo, maxcdo, mgvn, iss, isd, thres, r, ndtr, mm, ms, maxndo, symtyp, nsrb)
	Apply Lowdin projection operator.
subroutine, public	projec (sname, megul, symtyp, mgvn, s, sz, r, pin, nocsf, byproj, idiag, npflg, thres, nelt, nsym, nob, ndtrf, nftw, iposit, nob0, nob1, nob01, iscat, ntgsym, notgt, nctgt, mcont, gucont, mrkorb, mdegen, mflag, nobe, nobp, nobv, maxtgsym)
	Project the wave function.
subroutine, private	ptpwf (nftw, nocsf, nelt, ndtrf, nodi, indi, icdi, ndi, cdi)
	Print the CSFs.
integer function, private	qsort (n, a)
	Sort integer array.
subroutine, private	rdwf (nft, k1, nodi, k2, cdi, k3, ndi)
	Read CSF.
subroutine, private	rdwf_getsize (iunit, num_csfs, num_dets, len_dets)
	Reads the size of the wavefunction.
subroutine, private	rfltn (nelt, nodi, ndi, cdi, r, mxnd, ndmxp, thres, nodo, cdo, ndtr, mm, bst)
	Add mirror-reflected spin-orbitals.
real(kind=wp) function, private	snrm2 (n, array, istep)
	Real strided vector norm.
subroutine, private	stmrg (nelt, maxcdo, maxndo, ndo, cdo, nodo, ndi, cdi, bst)
	Add determinant to a list of determinants.
subroutine, private	wfgntr (mgvn, iss, isd, thres, r, symtyp, nelt, nsyml, nob, nobl, nob0l, nobe, norb, nsrb, mn, mg, mm, ms, iposit, map, mpos, nocsf, ndtrf, nodi, ndi, cdi, indil, icdil, maxndi, maxcdi, nodo, ndo, cdo, indo, icdo, maxndo, maxcdo, lenndo, lencdo, npflg, byproj, nftw, nalm)
	Form spin eigenstates.
subroutine, private	wrnfto (sname, mgvn, s, sz, r, pin, norb, nsrb, nocsf, nelt, idiag, nsym, symtyp, nob, ndtrf, nodo, m, icdo, indo, ndo, lndi, cdo, lcdi, nfto, nobl, nx, npflg, thres, iposit, nob0, nob0l, nctarg, ntgsym, notgt, nctgt, mcont, gucont, iphz, nobe, nobp, nobv, maxtgsym)
	WRNFTO - WRite wavefunction data to unit NFTO.
subroutine, private	wrwf (nft, n1, nodo, n2, cdo, n3, ndo)
	Write wave functions using SPEEDY format.

Detailed Description

Routines in this module, most prominently the central subroutine projec, read back all CSFs generated in the previous part of CONGEN execution and recombine the determinants to satisfy spin composition rules. While doing that, several new combinations of spin-orbitals (determinants) may be added if there are any open shells where the electrons spins can be freely permuted. Also, the routines apply a threshold for final selection of contributing determinants, so the output can be even smaller than the input (though this mostly signalizes some error in setup).

Function/Subroutine Documentation

◆ cntrct()

subroutine, private congen_projection::cntrct	(	integer, intent(in)	nelt,
		integer, intent(inout)	no,
		integer, dimension(*), intent(inout)	ndo,
		real(kind=wp), dimension(*), intent(inout)	cdo,
		real(kind=wp), intent(in)	thres )

private

Scans the store of determinants, discard such whose contribution (multiplication factor) is below given tolerance, and bubbles out the vacated intervals from the storage arrays.

Definition at line 66 of file congen_projection.f90.

Referenced by prjct(), and rfltn().

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◆ dophz()

subroutine, private congen_projection::dophz	(	integer	nftw,
		integer	nocsf,
		integer	nelt,
		integer, dimension(nelt)	ndtrf,
		integer, dimension(nelt)	nconf,
		integer, dimension(nocsf)	indo,
		integer, dimension(lenndo)	ndo,
		integer	lenndo,
		integer, dimension(nocsf)	icdo,
		real(kind=wp), dimension(:), allocatable	cdo,
		integer	lencdo,
		integer, dimension(leniphz)	iphz,
		integer	leniphz,
		integer, dimension(leniphz0)	iphz0,
		integer	leniphz0,
		integer	nctarg,
		integer, dimension(ntgsym)	nctgt,
		integer, dimension(ntgsym)	notgt,
		integer, dimension(ntgsym)	mrkorb,
		integer, dimension(ntgsym)	mdegen,
		integer	ntgsym,
		integer, dimension(ntgsym)	mcont,
		integer	symtyp,
		integer	npflg )

private

Compute phase factor implied by placing continuum spin-orbital after all target spin-orbitals

Note: MAL 10/05/2011 Changes made are in order to bring dophz into line with the changes made in 'projec' in order to utilize dynamic memory

Definition at line 107 of file congen_projection.f90.

References iphase().

Referenced by projec().

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◆ dophz0()

subroutine, private congen_projection::dophz0	(	integer	nftw,
		integer	nocsf,
		integer	nelt,
		integer, dimension(nelt)	ndtrf,
		integer, dimension(nelt)	nconf,
		integer, dimension(nocsf)	indo,
		integer, dimension(lenndo)	ndo,
		integer	lenndo,
		integer, dimension(nocsf)	icdo,
		real(kind=wp), dimension(lencdo)	cdo,
		integer	lencdo,
		integer, dimension(nocsf)	iphz,
		integer	npflg )

private

Compute phase factor for target CSFs - given by reordering spin-orbitals in ascending order.

Todo: MAL 10/05/2011: Changes have been made to this subroutine to bring it into line with the changes made to 'projec' and ensure to compliance with F95 standards

Definition at line 232 of file congen_projection.f90.

References iphase().

Referenced by projec().

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◆ iphase()

integer function, private congen_projection::iphase	(	integer, dimension(nelt), intent(in)	nconf,
		integer, intent(in)	nelt )

private

Compute phase factor (if any) due to out of sequence ordering of spin-orbitals in CSF stored in nconf.

Definition at line 283 of file congen_projection.f90.

References iphase().

Referenced by dophz(), dophz0(), iphase(), and projec().

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◆ mkorbs()

subroutine, private congen_projection::mkorbs	(	integer, dimension(nsym)	nob,
		integer	nsym,
		integer, dimension(nsrb_in)	mn,
		integer, dimension(nsrb_in)	mg,
		integer, dimension(nsrb_in)	mm,
		integer, dimension(nsrb_in)	ms,
		integer	norb,
		integer	nsrb_in,
		integer, dimension(norb)	map,
		integer, dimension(nsrb_in)	mpos,
		integer	iposit,
		integer, dimension(*)	nobl,
		integer, dimension(nsym)	nob0l,
		integer	symtyp )

private

Computes the orbital table which is then used in the projection step. This is called from projec().

   !>    Input data:
   !>       ISYMTYP  Switch for C-inf-v (=0 or 1) / Abelian point group (=2
   !>           NOB  Number of orbitals per symmetry
   !>          NSYM  Number of symmetries in the orbital set
   !>         NPFLG  Flag controlling printing of computed orbital table
   !>
   !>    Output data:
   !>             MN  Orbital number associated with each spin-orbital
   !>             MG  G/U designation for each spin-orbital (C-inf-v only)
   !>                 Actually this is always zero because C-inf-v does not
   !>                 distinguish between g/u. It exists because original
   !>                 version of Alchemy tried to use it for D-inf-h too;
   !>                 all CI evauation is doen in C-inf-v now because CONGE
   !>                 converts D-inf-h to C-inf-v data.
   !>             MM  Symmetry quantum number associated with each spin-orb
   !>             MS  Spin function ( alpha or beta ) associated with each
   !>                 spin orbital
   !>
   !>    Notes:
   !>
   !>     The orbital table establishes orbital and quantum number data for
   !>    each spin orbital in the set.
   !>
   !>    e.g. C-inf-v symmetry with NSYM=2, NOB=3,1, yields ten spin
   !>         orbitals which are designated as follows by this routine:
   !>
   !>       Spin orb.     MN  MG  MM  MS     Comments
   !>           1          1   0   0   0     1 sigma spin up
   !>           2          1   0   0   1     1 sigma spin down
   !>           3          2   0   0   0     2 sigma spin up
   !>           4          2   0   0   1     2 sigma spin down
   !>           5          3   0   0   0     3 sigma spin up
   !>           6          3   0   0   1     3 sigma spin down
   !>           7          4   0   1   0     1 pi(lambda=+1) spin up
   !>           8          4   0   1   1     1 pi(lambda=+1) spin down
   !>           9          4   0  -1   0     1 pi(lambda=-1) spin up
   !>          10          4   0  -1   1     1 pi(lambda=-1) spin down
   !>

Note: MAL 11/05/2011 : Changes made here are to bring the subroutine into line with the changes that were made in 'projec' in order to utilize dynamic memory and also to comply with the F95 standard

Definition at line 372 of file congen_projection.f90.

References congen_data::nftw, congen_data::nsym, and congen_data::symtyp.

Referenced by projec().

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◆ pkwf()

subroutine, private congen_projection::pkwf	(	integer	nod,
		integer	ieltp,
		real(kind=wp), dimension(nod)	cdo,
		integer, dimension(nod*ieltp)	mdo,
		integer	idopl,
		integer, dimension(idopl)	mdop,
		integer	idcpl,
		integer, dimension(idcpl)	mdcp,
		integer	nftw,
		integer	ndo,
		integer, dimension(len_ndto)	ndto,
		integer	len_ndto,
		integer	ithis_csf )

private

Reformats (packs) the CSF expression into the style used throughout the rest of Alchemy, that is as a set of replacements from the reference determinant. Adds this to the end of the array ntdo() from location "ndo".

On entry to this routine we have the CSF defined for us as follows (from the projection step):

there are "nod" determinants
each determinant is of length "ieltp".
"cdo" contains the coefficient which multiplies each determinant. This is derived from the coupling process.
the determinants are stored in "mdo", as a list of spin orbitals - so it is of lenth nod*ieltp

The above information is complemented by the analysis in the calling routine which classifies spin orbitals in this CSF wrt the reference determinant:

"idopl" is the number of spin orbs in the reference det but not present in this CSF; "mdop()" is the list of those spin orbitals
"idcpl" is the number of spin orbs in this CSF but not present in the reference determinant; "mdcp()" is the list of those spin orbitals.

So, given all of the above information, the determinants in "mdo" are processed and each expressed in the format

number of replacements from ref determinant
list of replaced spin orbitals
list of replacing spin orbitals

The output is placed into array "ndto". The length available in "ndto" is passed into the routing in "len_ndto" and this is monitored to be sure we do not overflow it.

During the process, it may be necessary to multiply "cdo" by -1 as we order spin orbitals. cdo() holds the coefficients associated with each determinant. These were constructed earlier in the spin projection - note we only receive the relevant "piece" of the cdo(0 array in the arglist, the bit for this CSF, not all of it for all CSFs, as is the case with "ndto()". "nftw" is the logical unit for the printer

Note: MAL 11/05/2011: Changes made here are to bring the subroutine into line with the changes that were made in 'projec' in order to utilize dynamic memory and to comply with the F95 standard.

Definition at line 655 of file congen_projection.f90.

Referenced by wfgntr().

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◆ pmkorbs()

subroutine, private congen_projection::pmkorbs	(	integer, dimension(nsym)	nob,
		integer, dimension(nsym)	nobe,
		integer	nsym,
		integer, dimension(nsrb)	mn,
		integer, dimension(nsrb)	mg,
		integer, dimension(nsrb)	mm,
		integer, dimension(nsrb)	ms,
		integer	nsrb,
		integer	norb,
		integer	nsrbd,
		integer, dimension(norb)	map,
		integer, dimension(nsrb)	mpos,
		integer	iposit,
		integer	symtyp )

private

Definition at line 809 of file congen_projection.f90.

References congen_data::nftw, congen_data::nsym, and congen_data::symtyp.

Referenced by projec().

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◆ popnwf()

subroutine, private congen_projection::popnwf	(	integer	nsrb,
		integer	nsrbs,
		integer	nelt,
		integer, dimension(nelt)	ndtrf,
		integer	mopmx,
		integer, dimension(nelt)	mdop,
		integer, dimension(nelt)	mdcp,
		integer, dimension(mopmx)	mop,
		integer, dimension(nsrb)	mdc,
		integer, dimension(nsrb)	mdo,
		integer, dimension(nsrb)	ndta,
		integer	nod,
		integer, dimension(*)	nda,
		integer	idop,
		integer	idcp,
		integer	ieltp,
		logical, dimension(nod)	flip,
		integer	nalm )

private

Fills the array mop with subset of specification of every determinant for the current CSF. Only spin-orbitals that are in open shells are used, as the rest does not participate in spin composition done later in prjct. The written spin-orbitals are also immediately sorted in non-descending order. The even or odd number of swaps needed for sorting is returned (as .false. and .true., respectively) via the logical array flip, so that the sign of determinant coefficients within this CSF can be adjusted to the used order.

   !>     OUTPUT IDOP        NO OF SO IN DR BUT NOT IN DC
   !>            MDOP(NELT)        SO IN DR BUT NOT IN DC
   !>            IDCP        NO OF SO IN DC BUT NOT IN DR
   !>            MDCP(NELT)        SO IN DC BUT NOT IN DR
   !>            IELTP       NO OF SO IN OPEN SHELLS FOR A DTR
   !>            MOP(MOPMX)  SO
   !>

Note

In the original code there was a common block

   !>          /OWF/ IDOP,IDCP,IELTP
   !>

which was used to pass three integer values back to the caling routine. these have now been placed into the argument list; correspondingly the routine WFGNTR has been modified. It is the only routine whihc calls this one. the purpose of the variables is as follows:

   !>            IDOP  holds the number of entries in MDOP 
   !>            IDCP  holds the number of entries in MDCP
   !>            IELTP is the number of electrons in open shell
   !>

Definition at line 949 of file congen_projection.f90.

References qsort().

Referenced by wfgntr().

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◆ prjct()

subroutine, private congen_projection::prjct	(	integer	nelt,
		integer	mxss,
		integer	nodi,
		integer, dimension(maxndo), target	ndo,
		real(kind=wp), dimension(*)	cdi,
		integer	nodo,
		real(kind=wp), dimension(maxcdo)	cdo,
		integer	maxcdo,
		integer	mgvn,
		integer	iss,
		integer	isd,
		real(kind=wp)	thres,
		real(kind=wp)	r,
		integer, dimension(nsrb)	ndtr,
		integer, dimension(nsrb)	mm,
		integer, dimension(nsrb)	ms,
		integer	maxndo,
		integer	symtyp,
		integer	nsrb )

private

This routine applies the Lowdin projection operator. More details can be found in the literature at for example:

   !>       Nelson F Beebe and Sten Lucil, J Phys B: At Mol Phys, Vol. 8, Issue 14, 1975, p2320
   !>

This routine is called when a CSF is found to have two, or more electrons in open shells. Each pair of spin-orbitals in each determinant is examined and potentially used to create a new determinant. Thus the output expression for the CSF

   !>       nodo, cdo(), ndo()
   !>

may be much larger than the input

   !>       nodi, cdi(), ndo()                       
   !>

Note reuse of ndo() here. cdi() is used an an extendable buffer too and must have more than "nodi" elements.

The generated list of determinants is examined for any with very small coefficients (thres) and these are removed. Thus the the list may grow and shrink in this routine.

Of course the nature of the projection process is controlled by the quantum numbers input.

The routine terminates with an error message if any error conditions are found.

Definition at line 1310 of file congen_projection.f90.

References cntrct(), qsort(), rfltn(), snrm2(), and stmrg().

Referenced by wfgntr().

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◆ projec()

subroutine, public congen_projection::projec	(	character(len=80)	sname,
		integer	megul,
		integer	symtyp,
		integer	mgvn,
		real(kind=wp)	s,
		real(kind=wp)	sz,
		real(kind=wp)	r,
		real(kind=wp)	pin,
		integer	nocsf,
		integer	byproj,
		integer	idiag,
		integer, dimension(6)	npflg,
		real(kind=wp)	thres,
		integer	nelt,
		integer	nsym,
		integer, dimension(nsym)	nob,
		integer, dimension(nelt)	ndtrf,
		integer	nftw,
		integer	iposit,
		integer, dimension(nsym)	nob0,
		integer, dimension(*)	nob1,
		integer, dimension(nsym)	nob01,
		integer, intent(in)	iscat,
		integer, intent(inout)	ntgsym,
		integer, dimension(ntgsym)	notgt,
		integer, dimension(ntgsym)	nctgt,
		integer, dimension(ntgsym)	mcont,
		integer, dimension(ntgsym)	gucont,
		integer, dimension(ntgsym)	mrkorb,
		integer, dimension(ntgsym)	mdegen,
		integer, intent(in)	mflag,
		integer, dimension(nsym)	nobe,
		integer, dimension(nsym)	nobp,
		integer, dimension(nsym)	nobv,
		integer	maxtgsym )

The subroutine projec controls the projection of the wavefunctions and writes out the final wavefunctions plus header information for future use.

Note: MAL 06/05/11 PROJEC has been considerably modified to take advantage of dynamic memory allocation.

Definition at line 1646 of file congen_projection.f90.

References dophz(), dophz0(), iphase(), mkorbs(), pmkorbs(), ptpwf(), rdwf(), rdwf_getsize(), wfgntr(), wrnfto(), and wrwf().

Referenced by congen_driver::csfgen().

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◆ ptpwf()

subroutine, private congen_projection::ptpwf	(	integer, intent(in)	nftw,
		integer, intent(in)	nocsf,
		integer, intent(in)	nelt,
		integer, dimension(*), intent(in)	ndtrf,
		integer, dimension(*), intent(in)	nodi,
		integer, dimension(*), intent(in)	indi,
		integer, dimension(*), intent(in)	icdi,
		integer, dimension(*), intent(in)	ndi,
		real(kind=wp), dimension(*), intent(in)	cdi )

private

This provides a complete text dump of all CSFs in terms of their packed determinants.

Parameters

nftw	File unit for text output of the program.
nocsf	Number of wave functions (CSFs).
nelt	Number of electrons (and size of `ndtrf`).
ndtrf	Reference determinant (spinorbitals per electron).
nodi	Array with number of determinants per CSF.
indi	Array with offsets in `ndi` per CSF.
icdi	Array with offsets in `cdi` per CSF.
ndi	Packed determinants.
cdi	Deteminant coefficients.

Definition at line 2617 of file congen_projection.f90.

Referenced by projec().

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◆ qsort()

integer function, private congen_projection::qsort	(	integer, intent(in)	n,
		integer, dimension(n), intent(inout)	a )

private

Authors: J Benda

Date: 2018

Sort array in-place in non-descending order. Currently implemented as a stable insertion sort. This algorithm is advantageous for short and almost sorted arrays, which is the case for augmented open-shell-only subsets of determinants in CONGEN, typically resulting in asymptotic complexity of O(n).

Parameters

n	Length of the array to sort.
a	Integer array to sort.

Returns: Number of swaps done. This is needed elsewhere to update determinant signs.

Definition at line 2660 of file congen_projection.f90.

Referenced by popnwf(), prjct(), and rfltn().

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◆ rdwf()

subroutine, private congen_projection::rdwf	(	integer	nft,
		integer	k1,
		integer, dimension(*)	nodi,
		integer	k2,
		real(kind=wp), dimension(*)	cdi,
		integer	k3,
		integer, dimension(*)	ndi )

private

Routine congen_distribution::wfn stores the CSF data in buffers of fixed size.

When the buffers are full, they are emptied to disk and reused. This is why we can have several sets to read here.

Definition at line 2702 of file congen_projection.f90.

Referenced by projec().

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◆ rdwf_getsize()

subroutine, private congen_projection::rdwf_getsize	(	integer	iunit,
		integer	num_csfs,
		integer	num_dets,
		integer	len_dets )

private

Reads the information giving the size of the data used for the wavefunction, for example the number of determinants, but does not read the actual data, such as the determinants.

This is really just a stripped down version of the routine rdwf which reads the full data.

Parameters

iunit	The logical unit on which the wavefucntion data is located.
num_csfs	On return, number of CSFs stored in the file.
num_dets	On return, number of determinants summed over all CSFs in the file.
len_dets	On return, total summed length of all arrays of packed determinants in the file.

Note: MAL 10/05/2011: This subroutine is new to congen and is included to bring congen into line with the changes that were made in projec in order to utilize dynamic memory

Definition at line 2751 of file congen_projection.f90.

Referenced by projec().

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◆ rfltn()

subroutine, private congen_projection::rfltn	(	integer	nelt,
		integer, intent(in)	nodi,
		integer, dimension(*)	ndi,
		real(kind=wp), dimension(*), intent(in)	cdi,
		real(kind=wp), intent(in)	r,
		integer	mxnd,
		integer	ndmxp,
		real(kind=wp)	thres,
		integer, intent(inout)	nodo,
		real(kind=wp), dimension(*)	cdo,
		integer, dimension(*)	ndtr,
		integer, dimension(*), intent(in)	mm,
		type(det_tree), intent(inout)	bst )

private

Used only for C_infv and D_infh.

Definition at line 2797 of file congen_projection.f90.

References cntrct(), qsort(), and stmrg().

Referenced by prjct().

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◆ snrm2()

real(kind=wp) function, private congen_projection::snrm2	(	integer, intent(in)	n,
		real(kind=wp), dimension(*), intent(in)	array,
		integer, intent(in)	istep )

private

This is actually an in-house version of the BLAS level 1 routine of the same name, included here to avoid dependency on BLAS library.

Parameters

n	Length of the vector
array	Vector of real numbers
istep	Stride

Returns: Square of L2 norm of the vector.

Definition at line 2847 of file congen_projection.f90.

References snrm2().

Referenced by prjct(), snrm2(), and wfgntr().

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◆ stmrg()

subroutine, private congen_projection::stmrg	(	integer	nelt,
		integer	maxcdo,
		integer	maxndo,
		integer, dimension(maxndo)	ndo,
		real(kind=wp), dimension(maxcdo)	cdo,
		integer	nodo,
		integer, dimension(nelt)	ndi,
		real(kind=wp)	cdi,
		type(det_tree)	bst )

private

Given an existing list of determinants in cdo()/ndo() and a new single determinant cdi/ndi(), the new determinant is merged into the list and the list extended if necessary.

This operation is used during spin-projection of a CSF.

Note: MAL 16/05/11 : Modified to bring the subroutine into line with the changes made to projec

Parameters

nelt	Number of electrons in each det.
maxcdo	Dimension of cdo.
maxndo	Dimension of ndo.
ndo	List of determinants each with "nelt" spin-orbitals.
cdo	Coefficient for each det in ndo.
nodo	On input is the number of determinants in cdo/ndo. Will be updated for output if the data in cdi/ndi new entry.
ndi	A single det of "nelt" spin orbs which has to be merged into ndo.
cdi	Single coefficient going with the single determinant defined in ndi.
bst	Binary search tree used for fast localization of determinants.

Definition at line 2891 of file congen_projection.f90.

Referenced by prjct(), and rfltn().

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◆ wfgntr()

subroutine, private congen_projection::wfgntr	(	integer	mgvn,
		integer	iss,
		integer	isd,
		real(kind=wp)	thres,
		real(kind=wp)	r,
		integer	symtyp,
		integer	nelt,
		integer	nsyml,
		integer, dimension(nsyml)	nob,
		integer, dimension(nsyml)	nobl,
		integer, dimension(nsyml)	nob0l,
		integer, dimension(nsyml)	nobe,
		integer	norb,
		integer	nsrb,
		integer, dimension(nsrb)	mn,
		integer, dimension(nsrb)	mg,
		integer, dimension(nsrb)	mm,
		integer, dimension(nsrb)	ms,
		integer	iposit,
		integer, dimension(nsrb)	map,
		integer, dimension(nsrb)	mpos,
		integer	nocsf,
		integer, dimension(nelt)	ndtrf,
		integer, dimension(nocsf)	nodi,
		integer, dimension(maxndi)	ndi,
		real(kind=wp), dimension(maxcdi)	cdi,
		integer, dimension(nocsf+1)	indil,
		integer, dimension(nocsf+1)	icdil,
		integer	maxndi,
		integer	maxcdi,
		integer, dimension(nocsf)	nodo,
		integer, dimension(maxndi)	ndo,
		real(kind=wp), dimension(maxcdi)	cdo,
		integer, dimension(nocsf+1)	indo,
		integer, dimension(nocsf+1)	icdo,
		integer	maxndo,
		integer	maxcdo,
		integer	lenndo,
		integer	lencdo,
		integer, dimension(6)	npflg,
		integer	byproj,
		integer	nftw,
		integer	nalm )

private

Takes the wavefunction generated by CSFGEN and transforms it to be fully in accord with the spin quantum numbers of the system.

Note: MAL 10/05/2011: The changes made to wfgntr have made so as to make the subroutine compatible with the changes made to its calling subroutine, projec.

Definition at line 3006 of file congen_projection.f90.

References pkwf(), popnwf(), prjct(), and snrm2().

Referenced by projec().

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◆ wrnfto()

subroutine, private congen_projection::wrnfto	(	character(80)	sname,
		integer	mgvn,
		real(kind=wp)	s,
		real(kind=wp)	sz,
		real(kind=wp)	r,
		real(kind=wp)	pin,
		integer	norb,
		integer	nsrb,
		integer	nocsf,
		integer	nelt,
		integer	idiag,
		integer	nsym,
		integer	symtyp,
		integer, dimension(nsym)	nob,
		integer, dimension(nelt)	ndtrf,
		integer, dimension(nocsf)	nodo,
		integer	m,
		integer, dimension(m)	icdo,
		integer, dimension(m)	indo,
		integer, dimension(lndi)	ndo,
		integer	lndi,
		real(kind=wp), dimension(lcdi)	cdo,
		integer	lcdi,
		integer	nfto,
		integer, dimension(nx)	nobl,
		integer	nx,
		integer, dimension(6)	npflg,
		real(kind=wp)	thres,
		integer	iposit,
		integer, dimension(nsym)	nob0,
		integer, dimension(nx)	nob0l,
		integer	nctarg,
		integer	ntgsym,
		integer, dimension(ntgsym)	notgt,
		integer, dimension(ntgsym)	nctgt,
		integer, dimension(ntgsym)	mcont,
		integer, dimension(ntgsym)	gucont,
		integer, dimension(nctarg)	iphz,
		integer, dimension(nsym)	nobe,
		integer, dimension(nsym)	nobp,
		integer, dimension(nsym)	nobv,
		integer	maxtgsym )

private

Note: MAL 10/05/2011 : This subroutine has been changed to bring it into line with the changes that have been made to 'projec' in order to utilize dynamic memory. 'wrnfto' has also been modified in order to comply to the F95 standard

Definition at line 3618 of file congen_projection.f90.

Referenced by projec().

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◆ wrwf()

subroutine, private congen_projection::wrwf	(	integer, intent(in)	nft,
		integer, intent(in)	n1,
		integer, dimension(n1), intent(in)	nodo,
		integer, intent(in)	n2,
		real(kind=wp), dimension(n2), intent(in)	cdo,
		integer, intent(in)	n3,
		integer, dimension(n3), intent(in)	ndo )

private

This subroutine writes all determinants in the current CSF to a binary file that has the following format:

   !>    [WP] n1, [INTEGER] nodo(1:n1)
   !>    [WP] n2, [WP]      cdo(1:n2)
   !>    [WP] n3, [INTEGER] ndo(1:n3)
   !>

On entry, the file will be rewindws to its beginning. On return, the output file is rewinded to its beginning, again.

Parameters

nft	An open binary file for output.
n1	Length of `nodo` (number of determinants).
nodo	Determinant sizes.
n2	Length of `cdo` (number of determinants).
cdo	Determinant factors within the CSF.
n3	Length of `ndo` (number of integers defining the determinants).
ndo	Packed determinants.

Definition at line 3742 of file congen_projection.f90.

Referenced by projec().

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ cntrct()

◆ dophz()

◆ dophz0()

◆ iphase()

◆ mkorbs()

◆ pkwf()

◆ pmkorbs()

◆ popnwf()

◆ prjct()

◆ projec()

◆ ptpwf()

◆ qsort()

◆ rdwf()

◆ rdwf_getsize()

◆ rfltn()

◆ snrm2()

◆ stmrg()

◆ wfgntr()

◆ wrnfto()

◆ wrwf()