replaced selci_output with util/output that no longer has hollerith bits https://github.com/nwchemgit/nwchem/issues/237

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edoapra 2020-07-25 17:00:58 -07:00
parent f45ab4e569
commit 3b7bdfc939
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5 changed files with 8 additions and 76 deletions

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@ -1,4 +1,4 @@
#
# $Id$
#
@ -10,7 +10,7 @@ BLAS = mxma.o
UOBJ = \
iprtri.o prtri.o \
selci_icopy.o selci_output.o selci_yacobi.o \
selci_icopy.o selci_yacobi.o \
tred1.o tqlrat.o loadw.o rdhint.o rdhcon.o \
rdhwmt.o rdconf.o upkcon.o prtcon.o wrtcon.o \
iodiff.o bserch.o readh.o \

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@ -173,7 +173,7 @@ c write(6,*)
c call selci_analci(si(1,ir,nvec),indxci,ioconf,nci,noconf,
c $ norbs,nintpo,nbitpi,0)
c 41 continue
c call selci_output(si(1,1,nvec),1,nci,1,nroot,nci,nroot,1)
c call output(si(1,1,nvec),1,nci,1,nroot,nci,nroot,1)
if (me.eq.0) then
call selci_davidd(iter,itermx,nvec,maxvec,nci,nroot,ci,si,hd,
& alpha,redh,work,roots,conv,de,.true.)
@ -353,10 +353,10 @@ c
call selci_yacobi(work(iredh),alpha,nroot*nvec,
$ work(ibig),work(iibig))
* write(6,*) ' reduced h e-vectors'
* call selci_output(alpha,1,nroot*nvec,1,nroot*nvec,nroot*nvec,
* call output(alpha,1,nroot*nvec,1,nroot*nvec,nroot*nvec,
* $ nroot*nvec,1)
* write(6,*) ' reduced h evals '
* call selci_output(work(ibig),1,nroot*nvec,1,1,nroot*nvec,1,1)
* call output(work(ibig),1,nroot*nvec,1,1,nroot*nvec,1,1)
do 25 iroot = 1,nroot
rnew = work(ibig-1 + iroot)
if (nvec.eq.nnvec) then

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@ -106,7 +106,7 @@ c write(6,*)' e = ',e,' c**2 = ',csq
c
write(6,1)
1 format(/' moller-plesset reference energies '/)
call selci_output(erefmp, 1, nroot, 1, 1, nroot, 1, 1)
call output(erefmp, 1, nroot, 1, 1, nroot, 1, 1)
c
end
C>

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@ -19,13 +19,13 @@ c
c write(6,*) ' w1 '
c do 10 i = 1,nsmax
c write(6,*) i
c call selci_output(w1(1,1,i),1,nfmax,1,nfmax,nfmax,nfmax,1)
c call output(w1(1,1,i),1,nfmax,1,nfmax,nfmax,nfmax,1)
c 10 continue
c
c write(6,*) ' w2 '
c do 20 i = 1,nsmax-1
c write(6,*) i
c call selci_output(w2(1,1,i),1,nfmax2,1,nfmax,nfmax2,nfmax,1)
c call output(w2(1,1,i),1,nfmax2,1,nfmax,nfmax2,nfmax,1)
c 20 continue
c
end

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@ -1,68 +0,0 @@
C> \ingroup selci
C> @{
C>
subroutine selci_output(z,rowlow,rowhi,collow,colhi,rowdim,coldim,
$ nctl)
*
* $Id$
*
c.......................................................................
c output prints a real*8 matrix in formatted form with numbered rows
c and columns. the input is as follows;
c matrix(*,*).........matrix to be output
c rowlow..............row number at which output is to begin
c rowhi...............row number at which output is to end
c collow..............column number at which output is to begin
c colhi...............column number at which output is to end
c rowdim..............row dimension of matrix(*,*)
c coldim..............column dimension of matrix(*,*)
c nctl................carriage control flag; 1 for single space
c 2 for double space
c 3 for triple space
c the parameters that follow matrix are all of type integer*4. the
c program is set up to handle 5 columns/page with a 1p5d24.15 format for
c the columns. if a different number of columns is required, change
c formats 1000 and 2000, and initialize kcol with the new number of
c columns.
c author; nelson h.f. beebe, quantum theory project, university of
c florida, gainesville
c.......................................................................
implicit double precision (a-h,o-z)
integer rowlow,rowhi,collow,colhi,rowdim,coldim,begin,kcol
dimension z(rowdim,coldim)
dimension asa(3)
data column/8hcolumn /,asa/8h ,8h00000000 ,
1 8h-------- /,blank/8h /
data kcol/4/
data zero/0.d00/
do 11 i=rowlow,rowhi
do 10 j=collow,colhi
if (z(i,j).ne.zero) go to 15
10 continue
11 continue
write (6,3000)
3000 format (/' zero matrix'/)
go to 3
15 continue
ctl = blank
if ((nctl.le.3).and.(nctl.gt.0)) ctl = asa(nctl)
if (rowhi.lt.rowlow) go to 3
if (colhi.lt.collow) go to 3
last = min0(colhi,collow+kcol-1)
do 2 begin = collow,colhi,kcol
write (6,1000) (column,i,i = begin,last)
do 1 k = rowlow,rowhi
do 4 i=begin,last
if (z(k,i).ne.zero) go to 5
4 continue
go to 1
5 write (6,2000) ctl,k,(z(k,i), i = begin,last)
1 continue
last = min0(last+kcol,colhi)
2 continue
3 return
1000 format (/1h ,16x,3(a6,i4,7x),(a6,i4))
2000 format (a1,3hrow,i4,2x,4f17.11)
end
C>
C> @}