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print_nto.f
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! This file is part of std2.
!
! Copyright (C) 2013-2025 Stefan Grimme and Marc de Wergifosse
!
! std2 is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
! std2 is distributed in the hope that it will be useful,
! but WITHOUT ANY WARRANTY; without even the implied warranty of
! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
! GNU Lesser General Public License for more details.
!
! You should have received a copy of the GNU Lesser General Public License
! along with std2. If not, see <https://www.gnu.org/licenses/>.
!
!! ------------------------------------------------------------------------
! written by Marc de Wegifosse 2019
! need a cleanup ...
subroutine print_nto_rpa(uci,hci,ca,moci,nci,nroot,nao,iconf,
. maxconf,no,nv)
implicit none
integer:: moci,nci,nroot,nao,maxconf,no,nv
real*4:: uci(nci,nroot),hci(nci,nroot)
real*4:: newuci(nci,nroot)
real*8:: ca(nao*moci)
integer ::iconf(maxconf,2)
newuci=uci+hci
call print_nto(newuci,ca,moci,nci,nroot,nao,iconf,maxconf,no,nv)
end
subroutine print_nto(Xci,ca,moci,nci,nroot,nao,iconf,maxconf,
. no,nv)
use stdacommon
use commonresp
implicit none
integer:: moci,nci,nroot,nao,maxconf,no,nv
real*4:: Xci(nci,nroot),X(no,nv),MO(nao)
real*8:: ca(nao*moci)
integer:: iconf(maxconf,2)
integer:: i,j,k,l
real*4:: SIGMA(no),U(no,no),V(nv,nv)
integer:: iwork(8*no), infoo, lwork
real*4,allocatable :: work(:)
real*4:: PR_nto
character(len=14):: fname
integer:: ncent,nprims,nmo,nbf,imethod,icdim
real*8,allocatable:: norm(:)
integer:: prim,at
integer,allocatable:: info(:),f_info(:)
integer:: counter_BF
integer:: flag,flag2,counter
open(unit=11,file='NTOvar')
read(11,*)ncent,nprims,nmo,icdim,nbf
close(11,status='delete')
allocate(norm(nprims))
open(unit=12,file='fnorm')
! read normalization
Do i=1,nprims
read(12,*)norm(i)
enddo
close(12,status='delete')
open(unit=11,file='NTOao')
allocate(ipty(nprims),info(nprims))
allocate(atnam(ncent),exip(nprims),cxip(nprims),co(ncent,4))
allocate(f_info(nbf))
Do i=1, nprims
read(11,121)ipat(i),ipty(i),ipao(i),exip(i),cxip(i)
enddo
close(11,status='delete')
open(unit=11,file='NTOat')
Do i=1,ncent
read(11,*)atnam(i),co(i,1:4)
enddo
close(11,status='delete')
121 format(3i10,3x,2f24.9)
write(*,*)
write(*,*)'====================================================
.=================='
write(*,*)' Welcome in print NTOs
. program'
write(*,*)'====================================================
.=================='
write(*,*)
open(unit=14,file='jmol.spt')
open(unit=15,file='NTOs.html')
write(15,'(a)')'<html>'
write(15,'(a)')'<head>'
write(15,'(a)')'<title>Natural transition orbitals</title>'
write(15,'(a)')'</head>'
write(15,'(a)')'<body>'
write(15,'(a)')'</tr>'
Do k=1, Nnto
! SVD of Xci(ia,k) => X(i,a)
! X = U SIGMA V
X=0.0
Do i=1, nci
X(iconf(i,1),iconf(i,2)-no)=Xci(i,k)
enddo
SIGMA=0.0
U=0.0
V=0.0
! dimension of work
allocate(work(1))
lwork=-1
call SGESDD('A',no,nv,X,no,SIGMA,U,no,V,nv,work,lwork,iwork,
.infoo)
lwork=work(1)
deallocate(work)
! SVD
allocate(work(lwork))
call SGESDD('A',no,nv,X,no,SIGMA,U,no,V,nv,work,lwork,iwork,
.infoo)
deallocate(work)
! Compute the participation ratio
PR_nto=sum(SIGMA**2.0)**2.0/sum(SIGMA**4.0)
if(k==1) write(*,*)'#state PR_NTOs'
write(*,*)k,PR_nto
write(fname,'(a,i3.3,a)')'nto',k,'.molden'
write(14,*)'load ',fname
write(15,'(a,i7,a)')'<h2>NTO ',k,'</h2>'
write(15,'(a)')'<table>'
open(unit=13,file=fname)
write(13,*) '[Molden Format]'
write(13,*) '[Atoms] Angs'
Do i=1, ncent
write(13,21) atnam(i),i,int(co(i,4)),co(i,1:3)*0.52917721092
enddo
! Counting the number of prim in each contraction
prim=1
info=1
Do i=2,nprims
if(prim/=i)then
if(ipao(i)==ipao(i-1))then
info(prim)=info(prim)+1
info(i)=0
else
prim=i
endif
endif
enddo
write(13,*) '[GTO]'
at=0
counter_BF=0
f_info=0
flag=0
flag2=0
Do i=1,nprims
if(at/=ipat(i)) write(13,22) ipat(i),'0'
if(info(i)/=0)then
counter_BF=counter_BF+1
if(ipty(i)==1.and.exip(i)==exip(i+1).and.info(i)==1.and.
. ipty(i+1)==2)then
flag=1
flag2=i
write(13,23)'sp',info(i),'1.000000'
endif
if(ipty(i)==1.and.exip(i)==exip(i+info(i)).and.info(i)>1.and.
. ipty(i+info(i))==2)then
flag=1
flag2=i
write(13,23)'sp',info(i),'1.000000'
endif
if(ipty(i)==1.and.flag==0) write(13,23)'s',info(i),'1.000000'
if(ipty(i)==2.and.flag==0) write(13,23)'p',info(i),'1.000000'
if(ipty(i)==5) write(13,23)'d',info(i),'1.000000'
if(ipty(i)==11) write(13,23)'f',info(i),'1.000000'
if(ipty(i)==14.or.ipty(i)==15.or.ipty(i)==16.or.
. ipty(i)==17.or.ipty(i)==18.or.ipty(i)==19) then
f_info(counter_BF)=ipty(i)
endif
endif
!
! Contractactions are normalized
!
if(ipty(i)==1.and.flag==1)then
write(13,25)exip(i),
. cxip(i)*dsqrt(5.5683279968317
. /(2.0*exip(i)*dsqrt(2.0*exip(i))))/norm(i),
. cxip(i+info(flag2))*dsqrt(5.5683279968317*0.5
. /((2.0*exip(i+info(flag2)))**2.0
. *dsqrt(2.0*exip(i+info(flag2)))))/norm(i+info(flag2))
endif
if(ipty(i)==1.and.flag==0) write(13,24)exip(i),
. cxip(i)*dsqrt(5.5683279968317
. /(2.0*exip(i)*dsqrt(2.0*exip(i))))/norm(i)
if(ipty(i)==2.and.flag==0) write(13,24)exip(i),
. cxip(i)*dsqrt(5.5683279968317*0.5
. /((2.0*exip(i))**2.0*dsqrt(2.0*exip(i))))/norm(i)
if(ipty(i)==5) write(13,24)exip(i),
. cxip(i)*dsqrt(5.5683279968317*0.75
. /((2.0*exip(i))**3.0*dsqrt(2.0*exip(i))))/norm(i)
if(ipty(i)==11) write(13,24)exip(i),
. cxip(i)*dsqrt(5.5683279968317*1.875
. /((2.0*exip(i))**4.0*dsqrt(2.0*exip(i))))/norm(i)
at=ipat(i)
if(at/=ipat(i+1)) write(13,*)
if(flag==1.and.ipty(i)==4)then
flag=0
flag2=0
endif
enddo
counter=0
write(13,*) '[MO]'
Do i=1,no
if(SIGMA(i)**2.0>=0.05)then ! Print significative NTOs
counter=counter+1
write(14,*)'mo ',counter
write(14,*)'background white'
write(14,*)'mo titleformat ""'
write(14,*)'mo resolution 10'
write(14,*)'mo nomesh'
write(14,*)'mo fill'
write(14,*)'mo cutoff 0.04'
write(14,26)'write image png "NTO_',k,'_',counter,'.png"'
write(15,'(a)')'<tr>'
write(15,27)'<td><img src="NTO_',k,'_',counter,
.'.png" border="1" width="400"><br>',SIGMA(i)**2.0,'</td>'
! hole MO
MO=0.0
Do j=1,nao
Do l=1,no
MO(j)=MO(j)+ca(j+(l-1)*nao)*U(l,i)
enddo
enddo
write(13,*) 'Sym= Hole'
write(13,*) 'Ene=',-SIGMA(i)**2.0
write(13,*) 'Spin= Alpha'
write(13,*) 'Occup= 0'
Do j=1,nao
! f molden order
if(f_info(j)==14.or.f_info(j)==15.or.f_info(j)==16.or.
. f_info(j)==17.or.f_info(j)==18.or.f_info(j)==19) then
if(f_info(j)==14)write(13,*) j, MO(j+2) ! 16
if(f_info(j)==15)write(13,*) j, MO(j-1) ! 14
if(f_info(j)==16)write(13,*) j, MO(j-1) ! 15
if(f_info(j)==17)write(13,*) j, MO(j+1) ! 18
if(f_info(j)==18)write(13,*) j, MO(j+1) ! 19
if(f_info(j)==19)write(13,*) j, MO(j-2) ! 17
else
write(13,*) j, MO(j)
endif
enddo
counter=counter+1
! electron MO
write(14,*)'mo ',counter
write(14,*)'background white'
write(14,*)'mo titleformat ""'
write(14,*)'mo resolution 10'
write(14,*)'mo nomesh'
write(14,*)'mo fill'
write(14,*)'mo cutoff 0.04'
write(14,26)'write image png "NTO_',k,'_',counter,'.png"'
write(15,27)'<td><img src="NTO_',k,'_',counter,
.'.png" border="1" width="400"><br>',SIGMA(i)**2.0,'</td>'
write(15,'(a)')'<tr>'
MO=0.0
Do j=1,nao
Do l=1,nv
MO(j)=MO(j)+ca(j+(l+no-1)*nao)*V(i,l)
enddo
enddo
write(13,*) 'Sym= Particle'
write(13,*) 'Ene=',-SIGMA(i)**2.0
write(13,*) 'Spin= Alpha'
write(13,*) 'Occup= 2'
Do j=1,nao
! f molden order
if(f_info(j)==14.or.f_info(j)==15.or.f_info(j)==16.or.
. f_info(j)==17.or.f_info(j)==18.or.f_info(j)==19) then
if(f_info(j)==14)write(13,*) j, MO(j+2) ! 16
if(f_info(j)==15)write(13,*) j, MO(j-1) ! 14
if(f_info(j)==16)write(13,*) j, MO(j-1) ! 15
if(f_info(j)==17)write(13,*) j, MO(j+1) ! 18
if(f_info(j)==18)write(13,*) j, MO(j+1) ! 19
if(f_info(j)==19)write(13,*) j, MO(j-2) ! 17
else
write(13,*) j, MO(j)
endif
enddo
endif
enddo
write(15,*)'</table>'
close(13)
enddo
write(15,'(a)')'</body>'
write(15,'(a)')'</html>'
write(*,*)'NTOs written'
21 format(a,2i7,3f16.8)
22 format(i7,3x,a)
23 format(a,3x,i7,3x,a)
24 format(2f16.8)
25 format(3f16.8)
26 format(a,i5.5,a,i5.5,a)
27 format(a,i5.5,a,i5.5,a,f5.3,a)
end
subroutine Uprint_nto_rpa(uci,hci,cca,mocia,nexa,nci,nroot,nao,
. iconfa,
. maxconfa,noa,nva,ccb,mocib,nexb,iconfb,
. maxconfb,nob,nvb)
implicit none
integer:: mocia,nci,nroot,nao,maxconfa,noa,nva
integer:: nexa
real*4:: uci(nci,nroot),hci(nci,nroot)
real*4:: newuci(nci,nroot)
real*8:: cca(nao*mocia)
integer ::iconfa(maxconfa,2)
integer:: mocib,maxconfb,nob,nvb
integer:: nexb
real*8:: ccb(nao*mocib)
integer ::iconfb(maxconfb,2)
newuci=uci+hci
call Uprint_nto(uci,cca,mocia,nexa,nci,nroot,nao,iconfa,
. maxconfa,noa,nva,ccb,mocib,nexb,iconfb,
. maxconfb,nob,nvb)
end
subroutine Uprint_nto(Xci,cca,mocia,nexa,nci,nroot,nao,iconfa,
. maxconfa,noa,nva,ccb,mocib,nexb,iconfb,
. maxconfb,nob,nvb)
use stdacommon
use commonresp
implicit none
integer:: mocia,nci,nroot,nao,maxconfa,noa,nva
real*4:: Xci(nci,nroot),Xa(noa,nva),MO(nao)
real*8:: cca(nao*mocia)
integer:: iconfa(maxconfa,2),nexa
integer:: mocib,maxconfb,nob,nvb
real*4:: Xb(nob,nvb)
real*8:: ccb(nao*mocib)
integer:: iconfb(maxconfb,2),nexb
integer:: i,j,k,l
real*4:: SIGMAa(noa),Ua(noa,noa),Va(nva,nva)
real*4:: SIGMAb(nob),Ub(nob,nob),Vb(nvb,nvb)
integer:: iworka(8*noa), infoo, lwork, iworkb(8*nob)
real*4,allocatable :: work(:)
real*4:: PR_ntoa, PR_ntob
character(len=14):: fname
integer:: ncent,nprims,nmo,nbf,imethod,icdim
real*8,allocatable:: norm(:)
integer:: prim,at
integer,allocatable:: info(:),f_info(:)
integer:: counter_BF
integer:: flag,flag2,counter
open(unit=11,file='NTOvar')
read(11,*)ncent,nprims,nmo,icdim,nbf
close(11,status='delete')
allocate(norm(nprims))
open(unit=12,file='fnorm')
! read normalization
Do i=1,nprims
read(12,*)norm(i)
enddo
close(12,status='delete')
open(unit=11,file='NTOao')
allocate(ipty(nprims),info(nprims))
allocate(atnam(ncent),exip(nprims),cxip(nprims),co(ncent,4))
allocate(f_info(nbf))
Do i=1, nprims
read(11,121)ipat(i),ipty(i),ipao(i),exip(i),cxip(i)
enddo
close(11,status='delete')
open(unit=11,file='NTOat')
Do i=1,ncent
read(11,*)atnam(i),co(i,1:4)
enddo
close(11,status='delete')
121 format(3i10,3x,2f24.9)
write(*,*)
write(*,*)'====================================================
.=================='
write(*,*)' Welcome in print NTOs
. program'
write(*,*)'====================================================
.=================='
write(*,*)
open(unit=14,file='jmol.spt')
open(unit=15,file='NTOs.html')
write(15,'(a)')'<html>'
write(15,'(a)')'<head>'
write(15,'(a)')'<title>Natural transition orbitals</title>'
write(15,'(a)')'</head>'
write(15,'(a)')'<body>'
write(15,'(a)')'</tr>'
Do k=1, Nnto
! alpha block
! SVD of Xci(ia,k) => X(i,a)
! X = U SIGMA V
Xa=0.0
Do i=1, nexa
Xa(iconfa(i,1),iconfa(i,2)-noa)=Xci(i,k)
enddo
SIGMAa=0.0
Ua=0.0
Va=0.0
! dimension of work
allocate(work(1))
lwork=-1
call SGESDD('A',noa,nva,Xa,noa,SIGMAa,Ua,noa,Va,nva,work,
.lwork,iworka,infoo)
lwork=work(1)
deallocate(work)
! SVD
allocate(work(lwork))
call SGESDD('A',noa,nva,Xa,noa,SIGMAa,Ua,noa,Va,nva,work,
.lwork,iworka,infoo)
deallocate(work)
! beta block
Xb=0.0
Do i=1, nexb
Xb(iconfb(i,1),iconfb(i,2)-nob)=Xci(i+nexa,k)
enddo
SIGMAb=0.0
Ub=0.0
Vb=0.0
! dimension of work
allocate(work(1))
lwork=-1
call SGESDD('A',nob,nvb,Xb,nob,SIGMAb,Ub,nob,Vb,nvb,work,
.lwork,iworkb,infoo)
lwork=work(1)
deallocate(work)
! SVD
allocate(work(lwork))
call SGESDD('A',nob,nvb,Xb,nob,SIGMAb,Ub,nob,Vb,nvb,work,
.lwork,iworkb,infoo)
deallocate(work)
! Compute the participation ratio
! Compute the participation ratio
PR_ntoa=(sum(SIGMAa**2.0)+sum(SIGMAb**2.0))**2.0
./(sum(SIGMAa**4.0)+sum(SIGMAb**4.0))
if(k==1) write(*,*)'#state PR_NTOs'
write(*,*)k,PR_ntoa
write(fname,'(a,i3.3,a)')'nto',k,'.molden'
write(14,*)'load ',fname
write(15,'(a,i7,a)')'<h2>NTO ',k,'</h2>'
write(15,'(a)')'<table>'
open(unit=13,file=fname)
write(13,*) '[Molden Format]'
write(13,*) '[Atoms] Angs'
Do i=1, ncent
write(13,21) atnam(i),i,int(co(i,4)),co(i,1:3)*0.52917721092
enddo
! Counting the number of prim in each contraction
prim=1
info=1
Do i=2,nprims
if(prim/=i)then
if(ipao(i)==ipao(i-1))then
info(prim)=info(prim)+1
info(i)=0
else
prim=i
endif
endif
enddo
write(13,*) '[GTO]'
at=0
counter_BF=0
f_info=0
flag=0
flag2=0
Do i=1,nprims
if(at/=ipat(i)) write(13,22) ipat(i),'0'
if(info(i)/=0)then
counter_BF=counter_BF+1
if(ipty(i)==1.and.exip(i)==exip(i+1).and.info(i)==1.and.
. ipty(i+1)==2)then
flag=1
flag2=i
write(13,23)'sp',info(i),'1.000000'
endif
if(ipty(i)==1.and.exip(i)==exip(i+info(i)).and.info(i)>1.and.
. ipty(i+info(i))==2)then
flag=1
flag2=i
write(13,23)'sp',info(i),'1.000000'
endif
if(ipty(i)==1.and.flag==0) write(13,23)'s',info(i),'1.000000'
if(ipty(i)==2.and.flag==0) write(13,23)'p',info(i),'1.000000'
if(ipty(i)==5) write(13,23)'d',info(i),'1.000000'
if(ipty(i)==11) write(13,23)'f',info(i),'1.000000'
if(ipty(i)==14.or.ipty(i)==15.or.ipty(i)==16.or.
. ipty(i)==17.or.ipty(i)==18.or.ipty(i)==19) then
f_info(counter_BF)=ipty(i)
endif
endif
!
! Contractactions are normalized
!
if(ipty(i)==1.and.flag==1)then
write(13,25)exip(i),
. cxip(i)*dsqrt(5.5683279968317
. /(2.0*exip(i)*dsqrt(2.0*exip(i))))/norm(i),
. cxip(i+info(flag2))*dsqrt(5.5683279968317*0.5
. /((2.0*exip(i+info(flag2)))**2.0
. *dsqrt(2.0*exip(i+info(flag2)))))/norm(i+info(flag2))
endif
if(ipty(i)==1.and.flag==0) write(13,24)exip(i),
. cxip(i)*dsqrt(5.5683279968317
. /(2.0*exip(i)*dsqrt(2.0*exip(i))))/norm(i)
if(ipty(i)==2.and.flag==0) write(13,24)exip(i),
. cxip(i)*dsqrt(5.5683279968317*0.5
. /((2.0*exip(i))**2.0*dsqrt(2.0*exip(i))))/norm(i)
if(ipty(i)==5) write(13,24)exip(i),
. cxip(i)*dsqrt(5.5683279968317*0.75
. /((2.0*exip(i))**3.0*dsqrt(2.0*exip(i))))/norm(i)
if(ipty(i)==11) write(13,24)exip(i),
. cxip(i)*dsqrt(5.5683279968317*1.875
. /((2.0*exip(i))**4.0*dsqrt(2.0*exip(i))))/norm(i)
at=ipat(i)
if(at/=ipat(i+1)) write(13,*)
if(flag==1.and.ipty(i)==4)then
flag=0
flag2=0
endif
enddo
counter=0
write(13,*) '[MO]'
Do i=1,noa
if(SIGMAa(i)**2.0>=0.05)then ! Print significative NTOs
counter=counter+1
write(14,*)'mo ',counter
write(14,*)'background white'
write(14,*)'mo titleformat ""'
write(14,*)'mo resolution 10'
write(14,*)'mo nomesh'
write(14,*)'mo fill'
write(14,*)'mo cutoff 0.04'
write(14,26)'write image png "NTO_',k,'_',counter,'.png"'
write(15,'(a)')'<tr>'
write(15,27)'<td><img src="NTO_',k,'_',counter,
.'.png" border="1" width="400"><br>',SIGMAa(i)**2.0,' alpha </td>'
! hole MO
MO=0.0
Do j=1,nao
Do l=1,noa
MO(j)=MO(j)+cca(j+(l-1)*nao)*Ua(l,i)
enddo
enddo
write(13,*) 'Sym= Hole',SIGMAa(i)**2.0
write(13,*) 'Ene=',counter
write(13,*) 'Spin= Alpha'
write(13,*) 'Occup= 0'
Do j=1,nao
! f molden order
if(f_info(j)==14.or.f_info(j)==15.or.f_info(j)==16.or.
. f_info(j)==17.or.f_info(j)==18.or.f_info(j)==19) then
if(f_info(j)==14)write(13,*) j, MO(j+2) ! 16
if(f_info(j)==15)write(13,*) j, MO(j-1) ! 14
if(f_info(j)==16)write(13,*) j, MO(j-1) ! 15
if(f_info(j)==17)write(13,*) j, MO(j+1) ! 18
if(f_info(j)==18)write(13,*) j, MO(j+1) ! 19
if(f_info(j)==19)write(13,*) j, MO(j-2) ! 17
else
write(13,*) j, MO(j)
endif
enddo
counter=counter+1
! electron MO
write(14,*)'mo ',counter
write(14,*)'background white'
write(14,*)'mo titleformat ""'
write(14,*)'mo resolution 10'
write(14,*)'mo nomesh'
write(14,*)'mo fill'
write(14,*)'mo cutoff 0.04'
write(14,26)'write image png "NTO_',k,'_',counter,'.png"'
write(15,27)'<td><img src="NTO_',k,'_',counter,
.'.png" border="1" width="400"><br>',SIGMAa(i)**2.0,'</td>'
write(15,'(a)')'<tr>'
MO=0.0
Do j=1,nao
Do l=1,nva
MO(j)=MO(j)+cca(j+(l+noa-1)*nao)*Va(i,l)
enddo
enddo
write(13,*) 'Sym= Particle',SIGMAa(i)**2.0
write(13,*) 'Ene=',counter
write(13,*) 'Spin= Alpha'
write(13,*) 'Occup= 1'
Do j=1,nao
! f molden order
if(f_info(j)==14.or.f_info(j)==15.or.f_info(j)==16.or.
. f_info(j)==17.or.f_info(j)==18.or.f_info(j)==19) then
if(f_info(j)==14)write(13,*) j, MO(j+2) ! 16
if(f_info(j)==15)write(13,*) j, MO(j-1) ! 14
if(f_info(j)==16)write(13,*) j, MO(j-1) ! 15
if(f_info(j)==17)write(13,*) j, MO(j+1) ! 18
if(f_info(j)==18)write(13,*) j, MO(j+1) ! 19
if(f_info(j)==19)write(13,*) j, MO(j-2) ! 17
else
write(13,*) j, MO(j)
endif
enddo
endif
enddo
! beta
Do i=1,noa
if(SIGMAb(i)**2.0>=0.05)then ! Print significative NTOs
counter=counter+1
write(14,*)'mo ',counter
write(14,*)'background white'
write(14,*)'mo titleformat ""'
write(14,*)'mo resolution 10'
write(14,*)'mo nomesh'
write(14,*)'mo fill'
write(14,*)'mo cutoff 0.04'
write(14,26)'write image png "NTO_',k,'_',counter,'.png"'
write(15,'(a)')'<tr>'
write(15,27)'<td><img src="NTO_',k,'_',counter,
.'.png" border="1" width="400"><br>',SIGMAb(i)**2.0,' beta </td>'
! hole MO
MO=0.0
Do j=1,nao
Do l=1,nob
MO(j)=MO(j)+ccb(j+(l-1)*nao)*Ub(l,i)
enddo
enddo
write(13,*) 'Sym= Hole',SIGMAb(i)**2.0
write(13,*) 'Ene=',counter
write(13,*) 'Spin= Beta'
write(13,*) 'Occup= 0'
Do j=1,nao
! f molden order
if(f_info(j)==14.or.f_info(j)==15.or.f_info(j)==16.or.
. f_info(j)==17.or.f_info(j)==18.or.f_info(j)==19) then
if(f_info(j)==14)write(13,*) j, MO(j+2) ! 16
if(f_info(j)==15)write(13,*) j, MO(j-1) ! 14
if(f_info(j)==16)write(13,*) j, MO(j-1) ! 15
if(f_info(j)==17)write(13,*) j, MO(j+1) ! 18
if(f_info(j)==18)write(13,*) j, MO(j+1) ! 19
if(f_info(j)==19)write(13,*) j, MO(j-2) ! 17
else
write(13,*) j, MO(j)
endif
enddo
counter=counter+1
! electron MO
write(14,*)'mo ',counter
write(14,*)'background white'
write(14,*)'mo titleformat ""'
write(14,*)'mo resolution 10'
write(14,*)'mo nomesh'
write(14,*)'mo fill'
write(14,*)'mo cutoff 0.04'
write(14,26)'write image png "NTO_',k,'_',counter,'.png"'
write(15,27)'<td><img src="NTO_',k,'_',counter,
.'.png" border="1" width="400"><br>',SIGMAb(i)**2.0,'</td>'
write(15,'(a)')'<tr>'
MO=0.0
Do j=1,nao
Do l=1,nvb
MO(j)=MO(j)+ccb(j+(l+nob-1)*nao)*Vb(i,l)
enddo
enddo
write(13,*) 'Sym= Particle',SIGMAb(i)**2.0
write(13,*) 'Ene=',counter
write(13,*) 'Spin= Beta'
write(13,*) 'Occup= 1'
Do j=1,nao
! f molden order
if(f_info(j)==14.or.f_info(j)==15.or.f_info(j)==16.or.
. f_info(j)==17.or.f_info(j)==18.or.f_info(j)==19) then
if(f_info(j)==14)write(13,*) j, MO(j+2) ! 16
if(f_info(j)==15)write(13,*) j, MO(j-1) ! 14
if(f_info(j)==16)write(13,*) j, MO(j-1) ! 15
if(f_info(j)==17)write(13,*) j, MO(j+1) ! 18
if(f_info(j)==18)write(13,*) j, MO(j+1) ! 19
if(f_info(j)==19)write(13,*) j, MO(j-2) ! 17
else
write(13,*) j, MO(j)
endif
enddo
endif
enddo
write(15,*)'</table>'
close(13)
enddo
write(15,'(a)')'</body>'
write(15,'(a)')'</html>'
write(*,*)'NTOs written'
21 format(a,2i7,3f16.8)
22 format(i7,3x,a)
23 format(a,3x,i7,3x,a)
24 format(2f16.8)
25 format(3f16.8)
26 format(a,i5.5,a,i5.5,a)
27 format(a,i5.5,a,i5.5,a,f5.3,a)
end
subroutine SFprint_nto(Xci,cca,mocia,nci,nroot,nao,
. noa,nva,ccb,mocib,iconfb,
. maxconfb,nob,nvb)
use stdacommon
use commonresp
implicit none
integer:: mocia,nci,nroot,nao,noa,nva
real*4:: Xci(nci,nroot),Xa(noa,noa),MO(nao),X(noa,nvb)
real*8:: cca(nao*mocia)
integer:: mocib,maxconfb,nob,nvb
real*4:: Xb(nvb,nvb)
real*8:: ccb(nao*mocib)
integer:: iconfb(maxconfb,2)
integer:: i,j,k,l
real*4:: SIGMAa(noa),Ua(noa,noa),Va(noa,noa)
real*4:: SIGMAb(nvb),Ub(nvb,nvb),Vb(nvb,nvb)
integer:: iworka(8*noa), infoo, lwork, iworkb(8*nvb)
real*4,allocatable :: work(:)
real*4:: PR_ntoa, PR_ntob, PR_nto
character(len=14):: fname
integer:: ncent,nprims,nmo,nbf,imethod,icdim
real*8,allocatable:: norm(:)
integer:: prim,at
integer,allocatable:: info(:),f_info(:)
integer:: counter_BF
integer:: flag,flag2,counter
integer::kmem,lmem,jmem,io,iv,ij,idum1,idum2,jmax,imax
real*8::uu,pp,umax
open(unit=11,file='NTOvar')
read(11,*)ncent,nprims,nmo,icdim,nbf
close(11,status='delete')
allocate(norm(nprims))
open(unit=12,file='fnorm')
! read normalization
Do i=1,nprims
read(12,*)norm(i)
enddo
close(12,status='delete')
open(unit=11,file='NTOao')
allocate(ipty(nprims),info(nprims))
allocate(atnam(ncent),exip(nprims),cxip(nprims),co(ncent,4))
allocate(f_info(nbf))
Do i=1, nprims
read(11,121)ipat(i),ipty(i),ipao(i),exip(i),cxip(i)
enddo
close(11,status='delete')
open(unit=11,file='NTOat')
Do i=1,ncent
read(11,*)atnam(i),co(i,1:4)
enddo
close(11,status='delete')
121 format(3i10,3x,2f24.9)
write(*,*)
write(*,*)'====================================================
.=================='
write(*,*)' Welcome in print NTOs
. program'
write(*,*)'====================================================
.=================='
write(*,*)
open(unit=14,file='jmol.spt')
open(unit=15,file='NTOs.html')
write(15,'(a)')'<html>'
write(15,'(a)')'<head>'
write(15,'(a)')'<title>Natural transition orbitals</title>'
write(15,'(a)')'</head>'
write(15,'(a)')'<body>'
write(15,'(a)')'</tr>'
! Print sf determinants with largest coefficients
open(unit=13,file='1st_sf_MO.molden')
write(13,*) '[Molden Format]'
write(13,*) '[Atoms] Angs'
Do i=1, ncent
write(13,21) atnam(i),i,int(co(i,4)),co(i,1:3)*0.52917721092
enddo
! Counting the number of prim in each contraction
prim=1
info=1
Do i=2,nprims
if(prim/=i)then
if(ipao(i)==ipao(i-1))then
info(prim)=info(prim)+1
info(i)=0
else
prim=i
endif
endif
enddo
write(13,*) '[GTO]'
at=0
counter_BF=0
f_info=0
flag=0
flag2=0
Do i=1,nprims
if(at/=ipat(i)) write(13,22) ipat(i),'0'
if(info(i)/=0)then
counter_BF=counter_BF+1
if(ipty(i)==1.and.exip(i)==exip(i+1).and.info(i)==1.and.
. ipty(i+1)==2)then
flag=1
flag2=i
write(13,23)'sp',info(i),'1.000000'
endif
if(ipty(i)==1.and.exip(i)==exip(i+info(i)).and.info(i)>1.and.
. ipty(i+info(i))==2)then
flag=1
flag2=i
write(13,23)'sp',info(i),'1.000000'
endif
if(ipty(i)==1.and.flag==0) write(13,23)'s',info(i),'1.000000'
if(ipty(i)==2.and.flag==0) write(13,23)'p',info(i),'1.000000'
if(ipty(i)==5) write(13,23)'d',info(i),'1.000000'
if(ipty(i)==11) write(13,23)'f',info(i),'1.000000'
if(ipty(i)==14.or.ipty(i)==15.or.ipty(i)==16.or.
. ipty(i)==17.or.ipty(i)==18.or.ipty(i)==19) then
f_info(counter_BF)=ipty(i)
endif
endif
!
! Contractactions are normalized
!
if(ipty(i)==1.and.flag==1)then
write(13,25)exip(i),
. cxip(i)*dsqrt(5.5683279968317
. /(2.0*exip(i)*dsqrt(2.0*exip(i))))/norm(i),
. cxip(i+info(flag2))*dsqrt(5.5683279968317*0.5
. /((2.0*exip(i+info(flag2)))**2.0
. *dsqrt(2.0*exip(i+info(flag2)))))/norm(i+info(flag2))
endif
if(ipty(i)==1.and.flag==0) write(13,24)exip(i),
. cxip(i)*dsqrt(5.5683279968317
. /(2.0*exip(i)*dsqrt(2.0*exip(i))))/norm(i)
if(ipty(i)==2.and.flag==0) write(13,24)exip(i),
. cxip(i)*dsqrt(5.5683279968317*0.5
. /((2.0*exip(i))**2.0*dsqrt(2.0*exip(i))))/norm(i)
if(ipty(i)==5) write(13,24)exip(i),
. cxip(i)*dsqrt(5.5683279968317*0.75
. /((2.0*exip(i))**3.0*dsqrt(2.0*exip(i))))/norm(i)
if(ipty(i)==11) write(13,24)exip(i),
. cxip(i)*dsqrt(5.5683279968317*1.875
. /((2.0*exip(i))**4.0*dsqrt(2.0*exip(i))))/norm(i)
at=ipat(i)
if(at/=ipat(i+1)) write(13,*)
if(flag==1.and.ipty(i)==4)then
flag=0
flag2=0
endif
enddo
umax=-1
kmem=1
! first largest
do j=1,nci
io=iconfb(j,1)
iv=iconfb(j,2)
idum1=max(io,iv)
idum2=min(io,iv)
ij=idum2+idum1*(idum1-1)/2
uu=dble(Xci(j,1))
pp=dble(Xci(j,1))
if(dabs(uu*pp).gt.umax)then
umax=uu*pp
imax=io
jmax=iv
kmem=j
endif
enddo
!write(*,*)imax,jmax
! print first alpha MO
write(13,*) '[MO]'
write(13,*) 'Sym= ',imax
write(13,*) 'Ene=',1
write(13,*) 'Spin= Alpha'
write(13,*) 'Occup=',0
i=imax
Do j=1,nbf
! f molden order
if(f_info(j)==14.or.f_info(j)==15.or.f_info(j)==16.or.
. f_info(j)==17.or.f_info(j)==18.or.f_info(j)==19) then
if(f_info(j)==14)write(13,*) j, cca((i-1)*nao+j+2) ! 16
if(f_info(j)==15)write(13,*) j, cca((i-1)*nao+j-1) ! 14
if(f_info(j)==16)write(13,*) j, cca((i-1)*nao+j-1) ! 15
if(f_info(j)==17)write(13,*) j, cca((i-1)*nao+j+1) ! 18
if(f_info(j)==18)write(13,*) j, cca((i-1)*nao+j+1) ! 19
if(f_info(j)==19)write(13,*) j, cca((i-1)*nao+j-2) ! 17
else
write(13,*) j, cca((i-1)*nao+j)
endif
enddo