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replaced selci_output with util/output that no longer has hollerith bits https://github.com/nwchemgit/nwchem/issues/237
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5 changed files with 8 additions and 76 deletions
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@ -1,4 +1,4 @@
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#
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# $Id$
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#
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@ -10,7 +10,7 @@ BLAS = mxma.o
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UOBJ = \
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iprtri.o prtri.o \
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selci_icopy.o selci_output.o selci_yacobi.o \
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selci_icopy.o selci_yacobi.o \
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tred1.o tqlrat.o loadw.o rdhint.o rdhcon.o \
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rdhwmt.o rdconf.o upkcon.o prtcon.o wrtcon.o \
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iodiff.o bserch.o readh.o \
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@ -173,7 +173,7 @@ c write(6,*)
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c call selci_analci(si(1,ir,nvec),indxci,ioconf,nci,noconf,
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c $ norbs,nintpo,nbitpi,0)
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c 41 continue
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c call selci_output(si(1,1,nvec),1,nci,1,nroot,nci,nroot,1)
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c call output(si(1,1,nvec),1,nci,1,nroot,nci,nroot,1)
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if (me.eq.0) then
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call selci_davidd(iter,itermx,nvec,maxvec,nci,nroot,ci,si,hd,
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& alpha,redh,work,roots,conv,de,.true.)
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@ -353,10 +353,10 @@ c
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call selci_yacobi(work(iredh),alpha,nroot*nvec,
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$ work(ibig),work(iibig))
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* write(6,*) ' reduced h e-vectors'
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* call selci_output(alpha,1,nroot*nvec,1,nroot*nvec,nroot*nvec,
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* call output(alpha,1,nroot*nvec,1,nroot*nvec,nroot*nvec,
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* $ nroot*nvec,1)
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* write(6,*) ' reduced h evals '
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* call selci_output(work(ibig),1,nroot*nvec,1,1,nroot*nvec,1,1)
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* call output(work(ibig),1,nroot*nvec,1,1,nroot*nvec,1,1)
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do 25 iroot = 1,nroot
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rnew = work(ibig-1 + iroot)
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if (nvec.eq.nnvec) then
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@ -106,7 +106,7 @@ c write(6,*)' e = ',e,' c**2 = ',csq
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c
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write(6,1)
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1 format(/' moller-plesset reference energies '/)
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call selci_output(erefmp, 1, nroot, 1, 1, nroot, 1, 1)
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call output(erefmp, 1, nroot, 1, 1, nroot, 1, 1)
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c
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end
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C>
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@ -19,13 +19,13 @@ c
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c write(6,*) ' w1 '
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c do 10 i = 1,nsmax
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c write(6,*) i
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c call selci_output(w1(1,1,i),1,nfmax,1,nfmax,nfmax,nfmax,1)
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c call output(w1(1,1,i),1,nfmax,1,nfmax,nfmax,nfmax,1)
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c 10 continue
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c
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c write(6,*) ' w2 '
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c do 20 i = 1,nsmax-1
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c write(6,*) i
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c call selci_output(w2(1,1,i),1,nfmax2,1,nfmax,nfmax2,nfmax,1)
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c call output(w2(1,1,i),1,nfmax2,1,nfmax,nfmax2,nfmax,1)
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c 20 continue
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c
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end
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@ -1,68 +0,0 @@
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C> \ingroup selci
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C> @{
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C>
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subroutine selci_output(z,rowlow,rowhi,collow,colhi,rowdim,coldim,
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$ nctl)
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*
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* $Id$
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*
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c.......................................................................
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c output prints a real*8 matrix in formatted form with numbered rows
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c and columns. the input is as follows;
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c matrix(*,*).........matrix to be output
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c rowlow..............row number at which output is to begin
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c rowhi...............row number at which output is to end
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c collow..............column number at which output is to begin
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c colhi...............column number at which output is to end
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c rowdim..............row dimension of matrix(*,*)
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c coldim..............column dimension of matrix(*,*)
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c nctl................carriage control flag; 1 for single space
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c 2 for double space
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c 3 for triple space
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c the parameters that follow matrix are all of type integer*4. the
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c program is set up to handle 5 columns/page with a 1p5d24.15 format for
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c the columns. if a different number of columns is required, change
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c formats 1000 and 2000, and initialize kcol with the new number of
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c columns.
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c author; nelson h.f. beebe, quantum theory project, university of
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c florida, gainesville
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c.......................................................................
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implicit double precision (a-h,o-z)
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integer rowlow,rowhi,collow,colhi,rowdim,coldim,begin,kcol
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dimension z(rowdim,coldim)
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dimension asa(3)
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data column/8hcolumn /,asa/8h ,8h00000000 ,
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1 8h-------- /,blank/8h /
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data kcol/4/
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data zero/0.d00/
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do 11 i=rowlow,rowhi
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do 10 j=collow,colhi
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if (z(i,j).ne.zero) go to 15
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10 continue
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11 continue
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write (6,3000)
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3000 format (/' zero matrix'/)
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go to 3
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15 continue
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ctl = blank
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if ((nctl.le.3).and.(nctl.gt.0)) ctl = asa(nctl)
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if (rowhi.lt.rowlow) go to 3
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if (colhi.lt.collow) go to 3
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last = min0(colhi,collow+kcol-1)
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do 2 begin = collow,colhi,kcol
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write (6,1000) (column,i,i = begin,last)
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do 1 k = rowlow,rowhi
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do 4 i=begin,last
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if (z(k,i).ne.zero) go to 5
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4 continue
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go to 1
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5 write (6,2000) ctl,k,(z(k,i), i = begin,last)
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1 continue
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last = min0(last+kcol,colhi)
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2 continue
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3 return
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1000 format (/1h ,16x,3(a6,i4,7x),(a6,i4))
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2000 format (a1,3hrow,i4,2x,4f17.11)
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end
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C>
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C> @}
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