congen_projection.f90 File Reference

Go to the source code of this file.

Modules
module	congen_projection
	Projection on spin states.

Functions/Subroutines
subroutine, private	congen_projection::cntrct (nelt, no, ndo, cdo, thres)
	Throw away determinants with negligible contribution. More...
subroutine, private	congen_projection::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. More...
subroutine, private	congen_projection::dophz0 (nftw, nocsf, nelt, ndtrf, nconf, indo, ndo, lenndo, icdo, cdo, lencdo, iphz, npflg)
	Phase factor. More...
integer function, private	congen_projection::iphase (nconf, nelt)
	Sequence phase factor. More...
subroutine, private	congen_projection::mkorbs (nob, nsym, mn, mg, mm, ms, norb, nsrb_in, map, mpos, iposit, nobl, nob0l, symtyp)
	Compute the orbital table. More...
subroutine, private	congen_projection::pkwf (nod, ieltp, cdo, mdo, idopl, mdop, idcpl, mdcp, nftw, ndo, ndto, len_ndto, ithis_csf)
	Pack wave function. More...
subroutine, private	congen_projection::pmkorbs (nob, nobe, nsym, mn, mg, mm, ms, nsrb, norb, nsrbd, map, mpos, iposit, symtyp)
	? More...
subroutine, private	congen_projection::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. More...
subroutine, private	congen_projection::prjct (nelt, mxss, nodi, ndo, cdi, nodo, cdo, maxcdo, mgvn, iss, isd, thres, r, ndtr, mm, ms, maxndo, symtyp, nsrb)
	Apply Lowdin projection operator. More...
subroutine, public	congen_projection::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. More...
subroutine, private	congen_projection::ptpwf (nftw, nocsf, nelt, ndtrf, nodi, indi, icdi, ndi, cdi)
	Print the CSFs. More...
integer function, private	congen_projection::qsort (n, a)
	Sort integer array. More...
subroutine, private	congen_projection::rdwf (nft, k1, nodi, k2, cdi, k3, ndi)
	Read CSF. More...
subroutine, private	congen_projection::rdwf_getsize (iunit, num_csfs, num_dets, len_dets)
	Reads the size of the wavefunction. More...
subroutine, private	congen_projection::rfltn (nelt, nodi, ndi, cdi, r, mxnd, ndmxp, thres, nodo, cdo, ndtr, mm, bst)
	Add mirror-reflected spin-orbitals. More...
real(kind=wp) function, private	congen_projection::snrm2 (n, array, istep)
	Real strided vector norm. More...
subroutine, private	congen_projection::stmrg (nelt, maxcdo, maxndo, ndo, cdo, nodo, ndi, cdi, bst)
	Add determinant to a list of determinants. More...
subroutine, private	congen_projection::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. More...
subroutine, private	congen_projection::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. More...
subroutine, private	congen_projection::wrwf (nft, n1, nodo, n2, cdo, n3, ndo)
	Write wave functions using SPEEDY format. More...