Merge pull request #7 from grimme-lab/integer_overflow_fixed

[Integer overflow with lin function (integer*4) when declares as inte…

apbtrafo.f

@@ -32,7 +32,7 @@ subroutine apbtrafo(n,nroot,x,e,xl,yl,zl,xv,yv,zv,xm,ym,zm,xmss
       real*8 , intent( out ) :: rvpout(nroot)
 
       integer i,j,k,l,io,iv
-      integer*8 lin,ij
+      integer*8 lin8,ij
       real*8 de,ef,ak,xp,xlp,ylp,zlp,xvp,yvp,zvp,xmp,ymp,zmp
       real*8 xvp2,yvp2,zvp2,xmp2,ymp2,zmp2,efmod
       real*8 flp,fvp,rlp,rvp,p23,fact,unew,uold,hilf !,enew(nroot)
@@ -216,7 +216,7 @@ subroutine apbtrafo(n,nroot,x,e,xl,yl,zl,xv,yv,zv,xm,ym,zm,xmss
            iv=iconf(j,2)
            unew=dble(xnew(j,i))
            uold=dble(x(j,i))
-           ij=lin(io,iv)
+           ij=lin8(io,iv)
 ! A+B transformed stuff 
            xlp=xlp+xl(ij)*uold
            ylp=ylp+yl(ij)*uold
@@ -332,7 +332,7 @@ subroutine apbtrafo_uks(n,na,nb,nroot,x,e,xla,yla,zla,xva,yva,zva,
       real*8, intent( out ) :: rvpout(nroot)
 
       integer i,j,k,l,io,iv
-      integer*8 ij,lin
+      integer*8 ij,lin8
       real*8 de,ef,xp,xlp,ylp,zlp,xvp,yvp,zvp,xmp,ymp,zmp
       real*8 xvp2,yvp2,zvp2,xmp2,ymp2,zmp2,hilf,efmod
       real*8 flp,fvp,rlp,rvp,p23,fact,unew,uold !,enew(nroot)
@@ -468,7 +468,7 @@ subroutine apbtrafo_uks(n,na,nb,nroot,x,e,xla,yla,zla,xva,yva,zva,
            iv=iconfa(j,2)
            unew=dble(xnew(j,i))
            uold=dble(x(j,i))
-           ij=lin(io,iv)
+           ij=lin8(io,iv)
 ! A+B transformed stuff 
            xlp=xlp+xla(ij)*uold
            ylp=ylp+yla(ij)*uold
@@ -493,7 +493,7 @@ subroutine apbtrafo_uks(n,na,nb,nroot,x,e,xla,yla,zla,xva,yva,zva,
            iv=iconfb(j,2)
            unew=dble(xnew(k,i))
            uold=dble(x(k,i))
-           ij=lin(io,iv)
+           ij=lin8(io,iv)
 ! A+B transformed stuff 
            xlp=xlp+xlb(ij)*uold
            ylp=ylp+ylb(ij)*uold
@@ -587,7 +587,7 @@ subroutine rtdacorr(nci,ncent,no,nv,mxcnf,iconf,dak,dax
       real*8, intent(in)  :: dak,dax,ed(mxcnf)
       real*4, allocatable :: qj(:),qk(:),bmat(:)
       integer i,j,io,iv,jo,jv,ierr,iiv,jjv,iwrk,jwrk
-      integer*8 ij,lin
+      integer*8 ij,lin8
       real*4 ek,ej,sdot,ak,ax,de,fact
       ij=nci
       ij=ij*(ij+1)/2
@@ -609,7 +609,7 @@ subroutine rtdacorr(nci,ncent,no,nv,mxcnf,iconf,dak,dax
            iwrk=(io-1)*nv + iiv
            qk(1:ncent)=pia(1:ncent,iwrk)
            do j=1,i-1
-              ij=lin(i,j)
+              ij=lin8(i,j)
               jo=iconf(j,1)
               jv=iconf(j,2)
               jjv=jv-no
@@ -622,7 +622,7 @@ subroutine rtdacorr(nci,ncent,no,nv,mxcnf,iconf,dak,dax
               ek=sdot(ncent,qj,1,qia(1,jwrk),1) ! now ek = (ib|aj), results from Fock-exchange, thus we scale by ax
               bmat(ij)=bmat(ij)-fact*ax*ek ! scaled by ax
            enddo
-           ij=lin(i,i)
+           ij=lin8(i,i)
            ek=sdot(ncent,qk,1,qia(1,iwrk),1) 
            bmat(ij)=fact*(ak*ek-ax*ek) ! diagonal element of 0.5*B
       enddo
@@ -657,7 +657,7 @@ subroutine utdacorr(nexa,nexb,ncent,noa,nva,nob,nvb,mxcnfa,
       real*8, intent(in)  :: dax
       real*4, allocatable :: qj(:),qk(:),bmat(:)
       integer i,j,io,iv,jo,jv,ierr,nex,iiv,jjv,iwrk,jwrk
-      integer*8 lin,ij
+      integer*8 lin8,ij
       real*4 ek,ej,sdot,ax,de,fact
       nex=nexa+nexb
       ij=nex
@@ -680,7 +680,7 @@ subroutine utdacorr(nexa,nexb,ncent,noa,nva,nob,nvb,mxcnfa,
          iwrk=(io-1)*nva + iiv
          qk(1:ncent)=piaa(1:ncent,iwrk)
          do j=1,i-1
-            ij=lin(i,j)
+            ij=lin8(i,j)
             jo=iconfa(j,1)
             jv=iconfa(j,2)
             jjv=jv-noa
@@ -693,7 +693,7 @@ subroutine utdacorr(nexa,nexb,ncent,noa,nva,nob,nvb,mxcnfa,
             ek=sdot(ncent,qj,1,qiaa(1,jwrk),1) ! now ek = (ib|aj), results from Fock-exchange, thus we scale by ax
             bmat(ij)=bmat(ij)-fact*ax*ek 
          enddo
-         ij=lin(i,i)
+         ij=lin8(i,i)
          ek=sdot(ncent,qk,1,qiaa(1,iwrk),1)
          bmat(ij)=fact*(ek-ax*ek) ! diagonal element of 0.5*B
       enddo
@@ -711,7 +711,7 @@ subroutine utdacorr(nexa,nexb,ncent,noa,nva,nob,nvb,mxcnfa,
          qk(1:ncent)=piab(1:ncent,iwrk)
 ! ...alpha block
          do j = 1,nexa
-            ij=lin(i,j)
+            ij=lin8(i,j)
             jo=iconfa(j,1)
             jv=iconfa(j,2)
             jjv=jv-noa
@@ -721,7 +721,7 @@ subroutine utdacorr(nexa,nexb,ncent,noa,nva,nob,nvb,mxcnfa,
          enddo
 ! ...beta block
          do j = nexa+1,i-1
-            ij=lin(i,j)
+            ij=lin8(i,j)
             jo=iconfb(j-nexa,1)
             jv=iconfb(j-nexa,2)
             jjv=jv-nob
@@ -734,7 +734,7 @@ subroutine utdacorr(nexa,nexb,ncent,noa,nva,nob,nvb,mxcnfa,
             ek=sdot(ncent,qj,1,qiab(1,jwrk),1) ! now ek = (ib|aj), results from Fock-exchange, thus we scale by ax
             bmat(ij)=bmat(ij)-fact*ax*ek
          enddo
-         ij=lin(i,i)
+         ij=lin8(i,i)
          ek=sdot(ncent,qk,1,qiab(1,iwrk),1)
          bmat(ij)=fact*(ek-ax*ek) ! diagonal element of 0.5*B
       enddo

intslvm.f

@@ -32,7 +32,7 @@ subroutine intslvm(ncent,nmo,nbf,nprims)
       real*8, allocatable ::r7(:)
       real*8, allocatable ::r8(:)
       real*8, allocatable ::r9(:)
-      integer*8 memneed,mp,nrecordlen,k,i1,lin
+      integer*8 memneed,mp,nrecordlen,k,i1,lin8
       common/ prptyp / mprp 
       common /cema   / cen(3),xmolw
       common /amass  / ams(107)
@@ -169,7 +169,7 @@ subroutine intslvm(ncent,nmo,nbf,nprims)
       ij=0
       do i=1,nao
          do j=1,i-1
-            ij=lin(i,j)
+            ij=lin8(i,j)
             r0(ij)=r0(ij)*0.50d0 
             r1(ij)=r1(ij)*0.50d0
             r2(ij)=r2(ij)*0.50d0

linear_response.f

@@ -28,7 +28,7 @@ SUBROUTINE lresp(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci,no,nv)
       integer ::io1,io2,iv1,iv2,iwrk,jwrk
       integer ::maxconf,moci,no,nv
       integer ::iconf(maxconf,2)
-      integer*8 ::lin
+      integer*8 ::lin8
 
       real*8 ::xl(moci*(moci+1)/2)
       real*8 ::yl(moci*(moci+1)/2)
@@ -111,7 +111,7 @@ SUBROUTINE lresp(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci,no,nv)
 !$omp do
       Do i=1, nci
         Do j=1, nci
-            jk=lin(i,j)
+            jk=lin8(i,j)
             io=iconf(j,1)
             iv=iconf(j,2)
             idum1=max(io,iv)
@@ -186,7 +186,7 @@ SUBROUTINE lresp1(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci,no,nv)
       integer ::counter_A
       integer, allocatable :: B_list(:,:)
       integer ::counter_B
-      integer*8 ::lin
+      integer*8 ::lin8
 
       real*8 ::xl(moci*(moci+1)/2)
       real*8 ::yl(moci*(moci+1)/2)
@@ -285,7 +285,7 @@ SUBROUTINE lresp1(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci,no,nv)
 !$omp do
       Do i=1, nci
         Do j=1, nci
-            jk=lin(i,j)
+            jk=lin8(i,j)
             io=iconf(j,1)
             iv=iconf(j,2)
             idum1=max(io,iv)
@@ -351,7 +351,7 @@ SUBROUTINE lresp1(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci,no,nv)
 !$omp do
       Do i=1,nci
         Do j=1,nci
-        ij=lin(i,j)
+        ij=lin8(i,j)
         Do ix=1,3
         XmY(i,ii,jj,ix)=XmY(i,ii,jj,ix)+ dble(omega)
      .               *dble(inv_amb(ij))*XpY(j,ii,jj,ix)
@@ -1379,7 +1379,7 @@ Subroutine A_beta1(ix,iy,iz,wx,wy,wz,X,Y,
       real*8 ::X(nci,num_freq+1,2,3)
       real*8 ::Y(nci,num_freq+1,2,3)
       integer ::i,j,k,ij,ii,kk,io1,io2,idum1,idum2
-      integer*8 ::lin
+      integer*8 ::lin8
       integer ::jwrk
       logical ::check
 
@@ -1424,7 +1424,7 @@ Subroutine B_beta1(ix,iy,iz,wx,wy,wz,X,Y,
       real*8 ::X(nci,num_freq+1,2,3)
       real*8 ::Y(nci,num_freq+1,2,3)
       integer ::i,j,k,ab,ii,kk,iv1,iv2,idum1,idum2
-      integer*8 ::lin
+      integer*8 ::lin8
       integer ::jwrk
       logical ::check
 
@@ -1669,7 +1669,7 @@ SUBROUTINE lresp_2PA(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci,
       integer ::counter_A
       integer, allocatable :: B_list(:,:)
       integer ::counter_B      
-      integer*8 ::lin
+      integer*8 ::lin8
 
       real*8 ::xl(moci*(moci+1)/2)
       real*8 ::yl(moci*(moci+1)/2)
@@ -1754,7 +1754,7 @@ SUBROUTINE lresp_2PA(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci,
 !$omp do
       Do i=1, nci
         Do j=1, nci
-            jk=lin(i,j)
+            jk=lin8(i,j)
             io=iconf(j,1)
             iv=iconf(j,2)
             idum1=max(io,iv)
@@ -1819,7 +1819,7 @@ SUBROUTINE lresp_2PA(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci,
 !$omp do
       Do i=1,nci
         Do j=1,nci
-        ij=lin(i,j)
+        ij=lin8(i,j)
         Do ix=1,3
         XmY(i,ix)=XmY(i,ix)+ dble(omega)
      .               *dble(inv_amb(ij))*XpY(j,ix)
@@ -2351,7 +2351,7 @@ Subroutine A_2PA_1(ix,iy,X,Y,Xci,Yci,nroot,
       real*8 ::Y(nci,3)
       real*4 ::Xci(nci,nroot), Yci(nci,nroot)
       integer ::i,j,k,ij,ii,kk,io1,io2,idum1,idum2
-      integer*8 ::lin
+      integer*8 ::lin8
       integer ::jwrk
       logical ::check
 
@@ -2397,7 +2397,7 @@ Subroutine A_2PA_2(ix,iy,X,Y,Xci,Yci,nroot,
       real*8 ::Y(nci,3)
       real*4 ::Xci(nci,nroot), Yci(nci,nroot)
       integer ::i,j,k,ij,ii,kk,io1,io2,idum1,idum2
-      integer*8 ::lin
+      integer*8 ::lin8
       integer ::jwrk
       logical ::check
 
@@ -2443,7 +2443,7 @@ Subroutine B_2PA_1(ix,iy,X,Y,Xci,Yci,nroot,
       real*8 ::Y(nci,3)
       real*4 ::Xci(nci,nroot), Yci(nci,nroot)
       integer ::i,j,k,ab,ii,kk,iv1,iv2,idum1,idum2
-      integer*8 ::lin
+      integer*8 ::lin8
       integer ::jwrk
       logical ::check
 
@@ -2489,7 +2489,7 @@ Subroutine B_2PA_2(ix,iy,X,Y,Xci,Yci,nroot,
       real*8 ::Y(nci,3)
       real*4 ::Xci(nci,nroot), Yci(nci,nroot)
       integer ::i,j,k,ab,ii,kk,iv1,iv2,idum1,idum2
-      integer*8 ::lin
+      integer*8 ::lin8
       integer ::jwrk
       logical ::check
 
@@ -2531,7 +2531,7 @@ subroutine pol_sos(nroot,nci,eci,Xci,Yci,xl,yl,zl,moci,
       integer ::io1,io2,iv1,iv2,iwrk,jwrk,nroot
       integer ::maxconf,moci
       integer ::iconf(maxconf,2)
-      integer*8 ::lin
+      integer*8 ::lin8
 
       real*8 ::xl(moci*(moci+1)/2)
       real*8 ::yl(moci*(moci+1)/2)
@@ -2644,7 +2644,7 @@ subroutine lresp_ESA(nci,iconf,maxconf,xl,yl,zl,moci,
       integer ::counter_A
       integer, allocatable :: B_list(:,:)
       integer ::counter_B      
-      integer*8 ::lin
+      integer*8 ::lin8
 
       real*8 ::xmolw
 
@@ -2812,7 +2812,7 @@ subroutine lresp_ESAbis(nci,iconf,maxconf,xl,yl,zl,moci,
       integer ::counter_A
       integer, allocatable :: B_list(:,:)
       integer ::counter_B      
-      integer*8 ::lin
+      integer*8 ::lin8
 
       real*8 ::xl(moci*(moci+1)/2)
       real*8 ::yl(moci*(moci+1)/2)
@@ -2974,7 +2974,7 @@ subroutine hyperpol_sos(nroot,nci,eci,Xci,Yci,xl,yl,zl,moci,
       integer ::ix,iy,iz,iroot
       integer ::maxconf,moci
       integer ::iconf(maxconf,2)
-      integer*8 ::lin
+      integer*8 ::lin8
 
       real*8 ::xl(moci*(moci+1)/2)
       real*8 ::yl(moci*(moci+1)/2)
@@ -3088,7 +3088,7 @@ subroutine tpa_sos(nroot,nci,eci,Xci,Yci,xl,yl,zl,moci,
       integer ::ix,iy,iz,iroot
       integer ::maxconf,moci
       integer ::iconf(maxconf,2)
-      integer*8 ::lin
+      integer*8 ::lin8
 
       real*8 ::xl(moci*(moci+1)/2)
       real*8 ::yl(moci*(moci+1)/2)
@@ -3168,7 +3168,7 @@ subroutine lresp_ESA_tda(nci,iconf,maxconf,xl,yl,zl,moci,
       integer ::counter_A
       integer, allocatable :: B_list(:,:)
       integer ::counter_B      
-      integer*8 ::lin
+      integer*8 ::lin8
 
       real*8 ::xmolw
 
@@ -3337,7 +3337,7 @@ subroutine ulresp_ESA(nexa,nexb,nci,iconfa,iconfb,maxconfa,
       integer ::counter_Ab
       integer, allocatable :: B_listb(:,:)
       integer ::counter_Bb  
-      integer*8 ::lin
+      integer*8 ::lin8
 
       real*8 ::xmolw,ak
 
@@ -3609,7 +3609,7 @@ subroutine ulresp_ESA_tda(nexa,nexb,nci,iconfa,iconfb,
       integer ::counter_Ab
       integer, allocatable :: B_listb(:,:)
       integer ::counter_Bb  
-      integer*8 ::lin
+      integer*8 ::lin8
 
       real*8 ::xmolw,ak
 
@@ -3859,7 +3859,7 @@ subroutine sf_lresp_ESA(nci,iconf,maxconf,xla,yla,zla,mocia,
       integer ::counter_A
       integer, allocatable :: B_list(:,:)
       integer ::counter_B      
-      integer*8 ::lin
+      integer*8 ::lin8
 
       real*8 ::xmolw
 

stda-rw.f

@@ -1879,7 +1879,7 @@ subroutine rtdacorr_rw(nci,ncent,no,nv,mxcnf,iconf,dak,dax
       real*8, intent(in)  :: dak,dax,ed(mxcnf)
       real*4, allocatable :: q1(:),q2(:),q3(:),bmat(:)
       integer i,j,io,iv,jo,jv,ierr,iiv,jjv,iwrk,jwrk,l,k,moci
-      integer*8 ij,lin
+      integer*8 ij,lin8
       real*4 ek,ej,sdot,ak,ax,de,fact,integral
       ij=nci
       ij=ij*(ij+1)/2
@@ -1898,7 +1898,7 @@ subroutine rtdacorr_rw(nci,ncent,no,nv,mxcnf,iconf,dak,dax
       open(unit=740,file='pia',form='unformatted',status='old')
       Do i=1, no
       Do j=1, i
-      ij=lin(i,j)
+      ij=lin8(i,j)
       read(710)pij(1:ncent,ij)
       enddo    
       enddo
@@ -1907,10 +1907,10 @@ subroutine rtdacorr_rw(nci,ncent,no,nv,mxcnf,iconf,dak,dax
       k=i-no
       Do j=no+1, i-1
       l=j-no
-      ij=lin(k,l)
+      ij=lin8(k,l)
       read(73)qab(1:ncent,ij)
       enddo
-      ij=lin(k,k)
+      ij=lin8(k,k)
       read(72)qab(1:ncent,ij)    
       enddo
       close(72)
@@ -1941,7 +1941,7 @@ subroutine rtdacorr_rw(nci,ncent,no,nv,mxcnf,iconf,dak,dax
            iwrk=(io-1)*nv + iiv
            q1(1:ncent)=pia(1:ncent,iwrk)
            do j=1,i-1
-              ij=lin(i,j)
+              ij=lin8(i,j)
               jo=iconf(j,1)
               jv=iconf(j,2)
               jjv=jv-no
@@ -1956,7 +1956,7 @@ subroutine rtdacorr_rw(nci,ncent,no,nv,mxcnf,iconf,dak,dax
               ek=sdot(ncent,q2,1,q3,1) ! now ek = (ib|aj), results from Fock-exchange, thus we scale by ax
               bmat(ij)=bmat(ij)-fact*ax*ek ! scaled by ax
            enddo
-           ij=lin(i,i)
+           ij=lin8(i,i)
            q2(1:ncent)=qia(1:ncent,iwrk)
            ek=sdot(ncent,q1,1,q2,1)
            bmat(ij)=fact*(ak*ek-ax*ek) ! diagonal element of 0.5*B