NTOs bug with dual threshold fixed

grimme-lab · Jun 12, 2023 · 0b95209 · 0b95209
1 parent 4af6c84
commit 0b95209
Show file tree

Hide file tree

Showing 2 changed files with 40 additions and 20 deletions.
diff --git a/print_nto.f b/print_nto.f
@@ -37,6 +37,7 @@ subroutine print_nto(Xci,ca,moci,nci,nroot,nao,iconf,maxconf,
      .                     no,nv)
       use stdacommon
       use commonresp
+      use commonlogicals
       implicit none
       integer:: moci,nci,nroot,nao,maxconf,no,nv
       real*4:: Xci(nci,nroot),X(no,nv),MO(nao)
@@ -72,7 +73,11 @@ subroutine print_nto(Xci,ca,moci,nci,nroot,nao,iconf,maxconf,
       enddo
       close(12,status='delete')
       open(unit=11,file='NTOao')
+      if(rw_dual)then
+      allocate(ipty(nprims),info(nprims))
+      else
       allocate(ipat(nprims),ipty(nprims),ipao(nprims),info(nprims))
+      endif
       allocate(atnam(ncent),exip(nprims),cxip(nprims),co(ncent,4))
       allocate(f_info(nbf))
       Do i=1, nprims
@@ -359,6 +364,7 @@ subroutine Uprint_nto(Xci,cca,mocia,nexa,nci,nroot,nao,iconfa,
      .                   maxconfb,nob,nvb)
       use stdacommon
       use commonresp
+      use commonlogicals
       implicit none
       integer:: mocia,nci,nroot,nao,maxconfa,noa,nva
       real*4:: Xci(nci,nroot),Xa(noa,nva),MO(nao)
@@ -400,7 +406,11 @@ subroutine Uprint_nto(Xci,cca,mocia,nexa,nci,nroot,nao,iconfa,
       enddo
       close(12,status='delete')
       open(unit=11,file='NTOao')
+      if(rw_dual)then
+      allocate(ipty(nprims),info(nprims))
+      else
       allocate(ipat(nprims),ipty(nprims),ipao(nprims),info(nprims))
+      endif
       allocate(atnam(ncent),exip(nprims),cxip(nprims),co(ncent,4))
       allocate(f_info(nbf))
       Do i=1, nprims
@@ -783,6 +793,7 @@ subroutine SFprint_nto(Xci,cca,mocia,nci,nroot,nao,
      .                   maxconfb,nob,nvb)
       use stdacommon
       use commonresp
+      use commonlogicals
       implicit none
       integer:: mocia,nci,nroot,nao,noa,nva
       real*4:: Xci(nci,nroot),Xa(noa,noa),MO(nao),X(noa,nvb)
@@ -827,7 +838,11 @@ subroutine SFprint_nto(Xci,cca,mocia,nci,nroot,nao,
       enddo
       close(12,status='delete')
       open(unit=11,file='NTOao')
+      if(rw_dual)then
+      allocate(ipty(nprims),info(nprims))
+      else
       allocate(ipat(nprims),ipty(nprims),ipao(nprims),info(nprims))
+      endif
       allocate(atnam(ncent),exip(nprims),cxip(nprims),co(ncent,4))
       allocate(f_info(nbf))
       Do i=1, nprims
@@ -1713,6 +1728,7 @@ subroutine print_nto_resp(Xci,ca,moci,nci,nroot,nao,iconf,
      .                    maxconf,no,nv,axe,mu_x,mu_y,mu_z,flag3)
       use stdacommon
       use commonresp
+      use commonlogicals
       implicit none
       integer:: moci,nci,nroot,nao,maxconf,no,nv
       real*4:: Xci(nci,nroot),X(no,nv),MO(nao)
@@ -1767,7 +1783,11 @@ subroutine print_nto_resp(Xci,ca,moci,nci,nroot,nao,iconf,
       close(12)
       endif
       open(unit=11,file='NTOao')
+      if(rw_dual)then
+      allocate(ipty(nprims),info(nprims))
+      else
       allocate(ipat(nprims),ipty(nprims),ipao(nprims),info(nprims))
+      endif
       allocate(atnam(ncent),exip(nprims),cxip(nprims),co(ncent,4))
       allocate(f_info(nbf))
       Do i=1, nprims
@@ -2185,6 +2205,7 @@ subroutine print_nto_resp_new(Xci,ca,moci,nci,nroot,nao,iconf,
      .                    maxconf,no,nv,axe,mu_x,mu_y,mu_z,flag3)
       use stdacommon
       use commonresp
+      use commonlogicals
       implicit none
       integer:: moci,nci,nroot,nao,maxconf,no,nv
       real*4:: Xci(nci,nroot),X(no,nv),MO(nao)
@@ -2254,7 +2275,11 @@ subroutine print_nto_resp_new(Xci,ca,moci,nci,nroot,nao,iconf,
       close(12)
       endif
       open(unit=11,file='NTOao')
+      if(rw_dual)then
+      allocate(ipty(nprims),info(nprims))
+      else
       allocate(ipat(nprims),ipty(nprims),ipao(nprims),info(nprims))
+      endif
       allocate(atnam(ncent),exip(nprims),cxip(nprims),co(ncent,4))
       allocate(f_info(nbf))
       Do i=1, nprims

diff --git a/stda-rw_dual.f b/stda-rw_dual.f
@@ -498,7 +498,7 @@ SUBROUTINE stda_rw_dual(ncent,nmo,nao,xyz,c,eps,occ,iaoat,thr,
       write(740)pia(1:ncent,i)
       enddo
       close(740)
-      
+
 
       write(*,'(/'' SCF atom population (using active MOs):'')')
       write(*,'(10F7.3)')q2(1:ncent)*2.0
@@ -533,7 +533,7 @@ SUBROUTINE stda_rw_dual(ncent,nmo,nao,xyz,c,eps,occ,iaoat,thr,
       deallocate(pij)
 
       allocate(q3(1:ncent))
-      
+
 c DUAL parameter selection threshold
        write(*,*)'***Dual thresholds Method***'
        write(*,*)
@@ -545,14 +545,14 @@ SUBROUTINE stda_rw_dual(ncent,nmo,nao,xyz,c,eps,occ,iaoat,thr,
        Do i=1,num_atoms
        read(15,*)atom_list(i)
        enddo
-       write(*,'(a,f6.2,a)') 'Atoms in the chromophore considered with 
-     .a threshold of ',thresh(1),' eV'    
+       write(*,'(a,f6.2,a)') 'Atoms in the chromophore considered with
+     .a threshold of ',thresh(1),' eV'
        write(*,*)  atom_list(:)
        write(*,'(a,f6.2,a)') 'The rest uses a threshold of ',
      .       thresh(2),' eV'
-       
+
 c Identify important occupied MOs for the atom list
-       
+
        allocate(mo_list(no))
        n_MO=0
        Do i=1,no
@@ -596,7 +596,7 @@ SUBROUTINE stda_rw_dual(ncent,nmo,nao,xyz,c,eps,occ,iaoat,thr,
        write(*,'(a,f6.2,a,i)')' num. of occ. MOs with a
      . threshold of',thresh(2),' eV :',n_MO(2)
        thresh=thresh/27.211385050d0
-      
+
 c determine singles which are lower than thr
       k=0
       j=0
@@ -637,26 +637,26 @@ SUBROUTINE stda_rw_dual(ncent,nmo,nao,xyz,c,eps,occ,iaoat,thr,
 
          enddo ! virt loop
       enddo ! occ loop
-      
+
       nci=nex
       nex=k
       nexpt=j
 
       write(*,*)
       write(*,*)nex,'CSF included by energy with 1st threshold'
       write(*,*)nexpt,'considered in PT2.'
-      
+
       !Second threshold
       write(*,*)
       write(*,*)' Second threshold '
       write(*,*)
-      ! Because MOs were included by the first threshold below vthr, we need to restrain this range 
+      ! Because MOs were included by the first threshold below vthr, we need to restrain this range
       ! for the lower threshold. Thus, fthr is limited now to a resonable value:
       fthr=((1.+0.8*ax)*thresh(2))*2.0 ! The orbital energy window with the second threshold.
       write(*,'(2x,a,f6.2,a)')'Limiting the range for PT2 to ',
      .fthr*27.211385050d0,' eV'
-      
-      
+
+
       do io=1,n_MO(2) ! occ loop
          q1(1:ncent)=qij(1:ncent,mocc_2(io)) !qii
          do iv=no+1,moci ! virt loop
@@ -691,9 +691,9 @@ SUBROUTINE stda_rw_dual(ncent,nmo,nao,xyz,c,eps,occ,iaoat,thr,
             endif
 
          enddo ! virt loop
-      enddo ! occ loop      
-      
-      
+      enddo ! occ loop
+
+
       deallocate(qij,qab,qia,pia,uci)
 
       nci=nex
@@ -1557,8 +1557,3 @@ SUBROUTINE stda_rw_dual(ncent,nmo,nao,xyz,c,eps,occ,iaoat,thr,
       close(28)
 
       end
-
-
-
-
-