diff --git a/src/selci/GNUmakefile b/src/selci/GNUmakefile index c0dea44739..a2ae9b43ce 100644 --- a/src/selci/GNUmakefile +++ b/src/selci/GNUmakefile @@ -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 \ diff --git a/src/selci/davids.F b/src/selci/davids.F index a6e7dcfad2..a61f08181c 100644 --- a/src/selci/davids.F +++ b/src/selci/davids.F @@ -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 diff --git a/src/selci/e0mp2.F b/src/selci/e0mp2.F index e873b7c739..f564f9307b 100644 --- a/src/selci/e0mp2.F +++ b/src/selci/e0mp2.F @@ -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> diff --git a/src/selci/loadw.F b/src/selci/loadw.F index b797e2636d..13a180a6b4 100644 --- a/src/selci/loadw.F +++ b/src/selci/loadw.F @@ -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 diff --git a/src/selci/selci_output.f b/src/selci/selci_output.f deleted file mode 100644 index 7e2f7a587a..0000000000 --- a/src/selci/selci_output.f +++ /dev/null @@ -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> @}