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main.f
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main.f
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! This file is part of stda.
!
! Copyright (C) 2013-2019 Stefan Grimme
!
! stda 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.
!
! stda 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 stda. If not, see <https://www.gnu.org/licenses/>.
!
program acis_prog
use stdacommon ! mostly input and primitive data
use kshiftcommon ! kshiftvariables
use commonlogicals
use commonresp
implicit real*8 (a-h,o-z)
real*8, allocatable ::cc(:)
integer, allocatable :: ccspin(:)
real*8, allocatable ::xyz(:,:)
real*8 xx(10),alpha,beta,ptlim
character*79 dummy
character*79 fname
character*8 method
integer imethod,inpchk,mform,nvec
logical molden,da,chkinp,xtbinp
integer, dimension(8) :: datetimevals
call date_and_time(VALUES=datetimevals)
print '(I0,"-",I0,"-",I0,1X,I0,":",I0,":",I0,".",I3)',
. datetimevals(1:3), datetimevals(5:8)
write(*,'(//
. 17x,''*********************************************'')')
write(*,'(17x,''* *'')')
write(*,'(17x,''* s T D A *'')')
write(*,'(17x,''* *'')')
write(*,'(17x,''* S. Grimme *'')')
write(*,'(17x,''* Mulliken Center for Theoretical Chemistry *'')')
write(*,'(17x,''* Universitaet Bonn *'')')
write(*,'(17x,''* Version 1.6.3 *'')')
write(*,'(17x,''* Fri Aug 26 14:28:49 CEST 2022 *'')')
write(*,'(17x,''*********************************************'')')
write(*,*)
write(*,'('' Please cite as:'')')
write(*,'('' S. Grimme, J. Chem. Phys. 138 (2013) 244104'')')
write(*,'('' M. de Wergifosse, S. Grimme, J. Phys. Chem A'')')
write(*,'('' 125 (2021) 18 3841-3851'')')
write(*,*)
write(*,'('' With contributions from:'')')
write(*,'('' C. Bannwarth, P. Shushkov, M. de Wergifosse'')')
write(*,*)
write(*,'(a,a)')'===============================================',
. '======================='
write(*,*)
c defaults
ptlim=1.7976931348623157d308 ! energy range that will be scanned by PT (we use just a large number)
thre=7.0 ! energy range for primary CSF space
alpha=-100.0d0 ! alpha & beta are large negative numbers and can be changed by user input
beta=-100.0d0 ! otherwise global hybrid defaults will be used
c the following value yields converged UV spectra for several members of
c of the DYE12 set
thrp=1.d-4
mform=1 ! mform is the "style" specifier for Molden input, by default try TM input: ORCA/XTB = 0, TM=1,Molpro=2, Terachem/Gaussian=3
rpachk=.false. ! sTD-DFT wanted?
triplet=.false. ! triplet excitations wanted?
eigvec=.false. ! eigenvector printout wanted?
nvec=0 ! if so, how many vecs?
printexciton=.false. ! print information for exciton coupling program
velcorr=.true. ! by default: use Rv(corr) in TDA
aniso=.false. ! print anisotropic f/R
chkinp=.false. ! perform input check?
fname='molden.input'
xtbinp=.false. !use xtbinput?
screen=.false. ! prescreen configurations (by Schwarz-type screening)
! Kia shifting defaults
dokshift=.false.
shftmax=0.50d0 ! maximum Kia shift in eV
shftwidth=0.10d0 ! damping threshold in eV
shftsteep=4.0d0 ! steepness
c read the tm2xx file, otherwise (-f option) the tm2molden file
molden=.true.
ax=-1
imethod=0
inpchk=0
resp=.false.
TPA=.false.
aresp=.false.
ESA=.false.
smp2=.false.
bfw=.false.
spinflip=.false.
sf_s2=.false.
rw=.false.
rw_dual=.false.
pt_off=.false.
optrot=.false.
! check for input file
inquire(file='.STDA',exist=da)
if(da)then
call readinp(ax,thre,alpha,beta)
endif
do i=1,command_argument_count()
call getarg(i,dummy)
if(index(dummy,'-fo').ne.0)then
call getarg(i+1,fname)
molden=.false.
inpchk=inpchk+1
endif
if(index(dummy,'-f').ne.0.and.index(dummy,'-fo').eq.0)then
call getarg(i+1,fname)
molden=.true.
inpchk=inpchk+1
endif
if(index(dummy,'-ax').ne.0)then ! get amout of Fock-exchange
call getarg(i+1,dummy)
call readl(79,dummy,xx,nn)
if(nn.gt.0) ax=xx(1)
endif
if(index(dummy,'-e').ne.0.and.index(dummy,'-exc').eq.0)then ! get energy threshold
call getarg(i+1,dummy)
call readl(79,dummy,xx,nn)
if(nn.gt.0) thre=xx(1)
endif
if(index(dummy,'-p').ne.0)then ! get PT threshold
call getarg(i+1,dummy)
call readl(79,dummy,xx,nn)
if(nn.gt.0) thrp=10.0**(-xx(1))
endif
if(index(dummy,'-sty').ne.0)then ! inputform of Molden input
call getarg(i+1,dummy)
call readl(79,dummy,xx,nn)
if(nn.gt.0) mform=dnint(xx(1))
endif
if(index(dummy,'-al').ne.0)then ! get alpha -> parameter for K term
call getarg(i+1,dummy)
call readl(79,dummy,xx,nn)
if(nn.gt.0) alpha=xx(1)
endif
if(index(dummy,'-be').ne.0)then ! get beta -> parameter for J term
call getarg(i+1,dummy)
call readl(79,dummy,xx,nn)
if(nn.gt.0) beta=xx(1)
endif
if(index(dummy,'-lpt').ne.0)then ! PT limit -> negelct CSFs beyond this completely
call getarg(i+1,dummy)
call readl(79,dummy,xx,nn)
if(nn.gt.0) ptlim=xx(1)
endif
if(index(dummy,'-xtb').ne.0) then ! xTB input, set defaults
! two other dirty paramters (not
! really fitted in function
! kshift_to_ediag
! set sTDA parameters
ax=0.50d0
alpha=2.0d0 ! the La/Lb splitting becomes bad for values > 2.5
beta= 4.0d0
! set Kshift parameters
dokshift=.true.
shftmax=0.500d0 ! maximum Kia shift in eV
shftmax_somo=1.000d0 ! maximum additional Kia shift in eV for *->SOMOs and SOMOs->* excitations
shftwidth=0.10d0 ! damping threshold in eV
shftsteep=4.0d0 ! steepness
! input settings
mform=0
inpchk=1
molden=.false.
xtbinp=.true.
chkinp=.false.
endif
if(index(dummy,'-kshift').ne.0) dokshift=.true.
if(index(dummy,'-t').ne.0) triplet=.true. ! triplet excitations wanted
if(index(dummy,'-rpa').ne.0) rpachk=.true. ! do stddft
if(index(dummy,'-resp').ne.0)then ! Do response function
resp=.true.
rpachk=.true.
call getarg(i+1,dummy)
call readl(79,dummy,xx,nn)
num_freq=int(xx(1))
endif
if(index(dummy,'-aresp').ne.0) then
aresp=.true.
rpachk=.true.
call getarg(i+1,dummy)
call readl(79,dummy,xx,nn)
num_freq=int(xx(1))
endif
if(index(dummy,'-2PA').ne.0)then ! Do response function
TPA=.true.
rpachk=.true.
call getarg(i+1,dummy)
call readl(79,dummy,xx,nn)
num_trans=int(xx(1))
endif
if(index(dummy,'-s2s').ne.0)then ! Do response function
ESA=.true.
!rpachk=.true.
call getarg(i+1,dummy)
call readl(79,dummy,xx,nn)
state2opt=int(xx(1))
endif
! if(index(dummy,'-MP2').ne.0)then ! Do mp2
! smp2=.true.
! endif
if(index(dummy,'-rw').ne.0)then
rw=.true.
call getarg(i+1,dummy)
call readl(79,dummy,xx,nn)
if(xx(1)==1) pt_off=.true.
endif
if(index(dummy,'-dual').ne.0)then
rw_dual=.true.
call getarg(i+1,dummy)
call readl(79,dummy,xx,nn)
if(xx(1)==1) pt_off=.true.
endif
if(index(dummy,'-BFW').ne.0)then
bfw=.true.
endif
if(index(dummy,'-sf').ne.0)then ! Do spinflip
spinflip=.true.
if(xtbinp) then
beta= 3.0d0
ax=0.36d0
endif
endif
if(index(dummy,'-spin').ne.0)then
sf_s2=.true.
endif
if(index(dummy,'-oprot').ne.0)then
rpachk=.true.
optrota=.true.
velo_OR=.false.
call getarg(i+1,dummy)
call readl(79,dummy,xx,nn)
if(xx(1)==1)velo_OR=.true.
endif
if(index(dummy,'-nto').ne.0)then ! Do nto
nto=.true.
call getarg(i+1,dummy)
call readl(79,dummy,xx,nn)
Nnto=int(xx(1))
endif
if(index(dummy,'-chk').ne.0) chkinp=.true. ! do input check
if(index(dummy,'-vectm').ne.0)then
eigvec=.true. ! print eigenvectors
call getarg(i+1,dummy)
call readl(79,dummy,xx,nn)
if(nn.gt.0) nvec=dnint(xx(1))
endif
! print transition dipole moments
if(index(dummy,'-excprint').ne.0) printexciton=.true.
if(index(dummy,'-oldtda').ne.0) velcorr=.false.
if(index(dummy,'-aniso').ne.0) aniso=.true.
enddo
! if(ptlim.gt.1.0d308) ptlim = 3.0d0*thre ! set ptlimit to a multiple of thre
if(chkinp) mform=0 ! if input check is done, start with 0
ccccccccccccccccccccccccccccccc
c check the input
ccccccccccccccccccccccccccccccc
if(inpchk.gt.1) stop 'please specify only one input file!'
if(inpchk.lt.1) stop 'no input file specified!'
if(molden) then
write(*,*) 'reading a molden input...'
else if (xtbinp) then
write(*,*) 'reading an xTB output...'
else
write(*,*) 'reading a tm2stda file...'
chkinp=.false.
endif
if(ax.lt.0.and..not.chkinp) then
stop 'specify Fock exchange via -ax <real>'
endif
if(rpachk) velcorr=.false.
! set imethod to 1 if old reading version is used = only RKS possible
if(.not.molden.and.imethod.lt.1) imethod=1
888 continue
ccccccccccccccccccccccccccccccc
c first call to get dimensions
ccccccccccccccccccccccccccccccc
if(molden)then
inpchk=0 ! use this integer now to determine UKS/RKS
call readmold0(ncent,nmo,nbf,nprims,fname,inpchk)
if(imethod.eq.0)imethod=inpchk ! if UKS/RKS has not been specified
c compare input and inpchk
if(inpchk.ne.imethod)stop'U/R-KS input doesnot match moldenfile'
else if(xtbinp) then ! read parameters from xTB input
call readxtb0(imethod,ncent,nmo,nbf,nprims)
else
call readbas0a(0,ncent,nmo,nbf,nprims,fname)
endif
if(nprims.eq.0.or.ncent.eq.0.or.nmo.eq.0)
.stop 'read error'
ccccccccccccccccccccccccccccccc
c allocate mo vectors
ccccccccccccccccccccccccccccccc
icdim = nmo*nbf
if(imethod.eq.2.and..not.molden) then
icdim=2*nmo*nbf
nmo = 2*nmo
endif
allocate(cc(icdim),stat=ierr)
if(ierr.ne.0) stop 'allocation failed in main for cc'
allocate(ccspin(nmo),stat=ierr)
if(ierr.ne.0) stop 'allocation failed in main for ccspin'
*****************************
* allocate common variables *
*****************************
allocate(co(ncent,4),exip(nprims),cxip(nprims),occ(nmo),eps(nmo))
allocate(ipat(nprims),ipty(nprims),ipao(nprims),iaoat(nbf))
allocate(atnam(ncent),eta(nprims,25))
! if(ncent.gt.maxat) then
! write(*,*)ncent,maxat
! stop 'too many centers'
! endif
! if(nmo .gt.ndi22) then
! write(*,*) nmo,ndi22
! stop 'too many mos '
! endif
! if(nprims.gt.ndi22) then
! write(*,*) nprims,ndi22
! stop 'too many prims '
! endif
ccccccccccccccccccccccccccccccccc
c read vectors and basis and ..
ccccccccccccccccccccccccccccccccc
if(molden)then
call readmold(mform,imethod,ncent,nmo,nbf,nprims,cc,
. ccspin,icdim,fname)
else if(xtbinp) then
call readxtb(imethod,ncent,nmo,nbf,nprims,cc)
if(imethod.eq.2) then
do i=1,nmo/2
ccspin(i)=1
enddo
do i=nmo/2+1,nmo
ccspin(i)=2
enddo
endif
else
if(imethod.eq.1) call readbasa(1,imethod,ncent,nmo,nbf,nprims,cc,
.icdim,fname,iaobas)
if(imethod.eq.2) call readbasb(1,imethod,ncent,nmo,nbf,nprims,cc,
.ccspin,icdim,fname,iaobas)
endif
if(imethod.eq.1) deallocate( ccspin )
ccccccccccccccccccccccccccccccccc
c precalculate primitive data
ccccccccccccccccccccccccccccccccc
call intslvm(ncent,nmo,nbf,nprims)
nao=nbf
if(nao.eq.0)nao=nprims
if(nto)then
!
! Have everything necessary to compute nice NTOs
!
open(unit=11,file='NTOao')
Do i=1, nprims
write(11,21)ipat(i),ipty(i),ipao(i),exip(i),cxip(i)
enddo
close(11)
open(unit=11,file='NTOat')
Do i=1,ncent
write(11,*)atnam(i),co(i,1:4)
enddo
close(11)
open(unit=11,file='NTOvar')
write(11,*)ncent,nprims,nmo,icdim,nbf,imethod
close(11)
if(imethod==2)then
open(unit=11,file='NTOspin')
Do i=1,nmo
write(11,*)ccspin(i)
enddo
close(11)
endif
!call molden_file(ncent,nprims,nmo,icdim,nbf,imethod,cc,ccspin)
if(xtbinp.or.mform==1)then
open(unit=12,file='fnorm')
Do i=1,nprims
write(12,*)1.0
enddo
close(12)
endif
else
open(unit=12,file='fnorm')
close(12,status='delete')
endif
21 format(3i10,3x,2f24.9)
11 format(3i5,2f9.4)
if(rw_dual)then
deallocate(ipty,exip,cxip,atnam,eta)
else
deallocate(ipat,ipty,ipao,exip,cxip,atnam,eta)
endif
cccccccccccccccccccccccccccccccccccccc
c if input check (-chk) is used c
c use calculated ovlp from intslvm c
c to check input (Mulliken-pop) c
cccccccccccccccccccccccccccccccccccccc
if(chkinp) then
call mulpopcheck(nbf,nmo,cc,occ,idum)
if(idum.ne.0) then ! restart from input read if norm is wrong
mform=mform+1
close(36,status='delete')
deallocate( cc )
if(imethod.eq.2) deallocate( ccspin )
if(mform.gt.3) stop 'unreadable format'
write(*,*)'Restarting and trying different input style...'
deallocate(iaoat,occ,eps,co)
goto 888
else
call inputcheck_printout(mform,.true.,imethod,nbf,nmo)
call exit(0) ! leave program
endif
else
if(.not.xtbinp) then
call inputcheck_printout(mform,.false.,imethod,nbf,nmo)
endif
endif
cccccccccccccccccccccccccccccccccccccccccc
c make an additional printout whether c
c restricted or unrestricted calculation c
c will be done c
cccccccccccccccccccccccccccccccccccccccccc
write(*,*)' '
if (imethod.eq.1) then
write(*,'(A)',advance='no')'Restricted MOs found...'
if(rpachk) then
write(*,'(A)',advance='yes')' RKS-sTD-DFT will be performed'
else
write(*,'(A)',advance='yes')' RKS-sTDA will be performed'
endif
else
write(*,'(A)',advance='no')'Unrestricted MOs found...'
if(rpachk) then
write(*,'(A)',advance='yes')' UKS-sTD-DFT will be performed'
else
write(*,'(A)',advance='yes')' UKS-sTDA will be performed'
endif
endif
write(*,*) ' '
ccccccccccccccccccccccccccccccccc
c stda
ccccccccccccccccccccccccccccccccc
allocate(xyz(4,ncent),stat=ierr)
if(ierr.ne.0) stop 'allocation failed in main for xyz'
do i=1,ncent
xyz(1:4,i)=co(i,1:4)
enddo
deallocate(co)
! if(smp2)then
! call sMP(ncent,nmo,nao,xyz,cc,eps,occ,iaoat,
! . ax,alpha,beta)
! endif
if(spinflip)then
call sfstda(ncent,nmo,nao,xyz,cc,eps,occ,ccspin,iaoat,thre,
. thrp,ax,alpha,beta,ptlim,nvec)
endif
if (imethod.eq.1) then
if(rw)then
call stda_rw(ncent,nmo,nao,xyz,cc,eps,occ,iaoat,thre,
. thrp,ax,alpha,beta,ptlim,nvec)
else
if(rw_dual)then
call stda_rw_dual(ncent,nmo,nao,xyz,cc,eps,occ,iaoat,thre,
. thrp,ax,alpha,beta,ptlim,nvec,ipat,ipao,nprims)
deallocate(ipat,ipao)
else
call stda(ncent,nmo,nao,xyz,cc,eps,occ,iaoat,thre,
. thrp,ax,alpha,beta,ptlim,nvec)
endif
endif
else
call sutda(ncent,nmo,nao,xyz,cc,eps,occ,ccspin,iaoat,thre,
. thrp,ax,alpha,beta,ptlim,nvec)
endif
call date_and_time(VALUES=datetimevals)
print '(I0,"-",I0,"-",I0,1X,I0,":",I0,":",I0,".",I3)',
. datetimevals(1:3), datetimevals(5:8)
end
ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
subroutine byteout(s,mem)
integer*8 mem
character*(*)s
if(mem/1024**3.gt.0) then
write(*,'('' memory needed for '',a,'':'',i4,'' Gb'')')
.s,mem/1024**3
return
endif
if(mem/1024**2.gt.0) then
write(*,'('' memory needed for '',a,'':'',i4,'' Mb'')')
.s,mem/1024**2
return
endif
if(mem/1024.gt.0) then
write(*,'('' memory needed for '',a,'':'',i4,'' Kb'')')s,mem/1024
return
endif
end
ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! this subroutine performs a mulliken population analysis to check if the
! input data is correct
subroutine mulpopcheck(nbf,nmo,c,occ,ireturn)
implicit none
real*8, intent( in ) :: c(nbf*nmo),occ(nmo)
real*8 summe1,summe2
integer i,j,k
integer, intent( in ) :: nmo,nbf
integer, intent( out ) :: ireturn
real*8, allocatable ::pmul(:,:),ovvec(:),ovmat(:,:),dmat(:,:)
allocate( dmat(nbf,nbf), ovmat(nbf,nbf), ovvec(nbf*(nbf+1)/2),
. pmul(nbf,nbf) )
ireturn=0
write(*,*) ' '
call header('I N P U T C H E C K',0)
! for debugging
! k=0
! do i=1,nmo
! write(*,*) 'MO', i
! do j=1,nbf
! k=k+1
! write(*,*)j,c(k)
! enddo
! enddo
! check whether input data is reasonable
open(unit=40,file='sint',form='unformatted',status='old')
read(40)ovvec ! read overlap matrix elements
close(40)
call blow(nbf,ovvec,ovmat) ! blow up from vector to matrix
! call prmat(6,ovvec,nbf,0,'ovlp') ! optional: printout
deallocate(ovvec) ! free memory
! construct density matrix
do i=1,nbf
do j=1,i
dmat(i,j)=0.0d0
dmat(j,i)=0.0d0
do k=1,nmo
dmat(i,j)=dmat(i,j)+occ(k)*c(nbf*(k-1)+i)*c(nbf*(k-1)+j)
dmat(j,i)=dmat(i,j)
enddo
enddo
enddo
! call prmat(6,dmat,nbf,nbf,'density matrix')
summe2=0.0d0
! get number of electrons in the system (reference)
do i=1,nmo
summe2=summe2+occ(i)
enddo
call dsymm('l','l',nbf,nbf,1.d0,dmat,nbf,ovmat,nbf,0.d0,pmul,nbf) ! P * S , for Mulliken population
! now compute # of electrons from tr( P * S ) and compare to reference
summe1=0.0d0
do i=1,nbf
summe1=summe1+pmul(i,i)
enddo
! call prmat(6,pmul,nbf,nbf,'P * S')
deallocate(dmat,ovmat,pmul) ! free memory
if(dabs(summe1-summe2).gt.nmo*1.d-5)then ! since Gaussian comes with accuracy up to 5 decimal points, take a system-dependent accuracy
write(*,*) 'Number of electrons from Mulliken population'
write(*,'(a,x,f18.6,x,f18.6)') 'does not match:',summe1,summe2
write(*,*) 'WARNING: Input style is incorrect!'
write(*,*) ' '
ireturn=1
return
endif
! print out which input format was detected
if(ireturn.eq.0)then
write(*,*)'Mulliken population correct'
write(*,'(f18.6,x,a,x,f18.6)')summe1,'vs.',summe2
write(*,*) ' '
endif
end subroutine mulpopcheck
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!! input check printouts !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
subroutine inputcheck_printout (ires,typ,imethod,nbf,nmo)
implicit none
integer, intent( in ) :: ires,imethod,nbf,nmo
logical typ
! check run
if (typ) then
write(*,*) ' '
write(*,*) ' --- S U C C E S S --- '
write(*,*) ' '
select case(ires)
case(0)
write(*,*) ' GTO/MO data matches ORCA style'
write(*,*) ' use "-sty 0" flag in the future'
case(1)
if(imethod*nbf.gt.nmo) then
write(*,*) ' GTO/MO data matches TURBOMOLE style'
write(*,*) ' use "-sty 1" flag in the future'
else
write(*,*) ' GTO/MO data matches Cartesian basis style'
write(*,*) ' (compatible with TURBOMOLE/MOLPRO/G09)'
write(*,*) ' use the following flag in the future'
write(*,*) ' TURBOMOLE: "-sty 1" '
write(*,*) ' GAUSSIAN 09: "-sty 1" '
write(*,*) ' MOLPRO: "-sty 2" '
endif
case(2)
write(*,*) ' GTO/MO data matches MOLPRO style'
write(*,*) ' use "-sty 2" flag in the future'
case(3)
write(*,*) 'GTO/MO data matches TERACHEM/G09 style'
write(*,*) ' use "-sty 3" flag in the future'
end select
! erase AO-files before exiting program
open(unit=40,file='sint',form='unformatted',status='old')
close(40,status='delete')
open(unit=31,file='xlint',form='unformatted',status='old')
close(31,status='delete')
open(unit=32,file='ylint',form='unformatted',status='old')
close(32,status='delete')
open(unit=33,file='zlint',form='unformatted',status='old')
close(33,status='delete')
open(unit=34,file='xmint',form='unformatted',status='old')
close(34,status='delete')
open(unit=35,file='ymint',form='unformatted',status='old')
close(35,status='delete')
open(unit=36,file='zmint',form='unformatted',status='old')
close(36,status='delete')
open(unit=37,file='xvint',form='unformatted',status='old')
close(37,status='delete')
open(unit=38,file='yvint',form='unformatted',status='old')
close(38,status='delete')
open(unit=39,file='zvint',form='unformatted',status='old')
close(39,status='delete')
return
else
! standard run: no check
write(*,*) ' '
write(*,*) 'Skipping input check...'
select case(ires)
case(0)
write(*,*) 'Assuming ORCA style w/ s,p functions (-sty 0)'
case(1)
if(imethod*nbf.gt.nmo) then
write(*,*) 'Assuming TURBOMOLE style (-sty 1)'
else
write(*,*) 'Assuming TM/MOLPRO/G09 style (-sty 1)'
endif
case(2)
write(*,*) 'Assuming MOLPRO style (-sty 2)'
case(3)
write(*,*) 'Assuming TERACHEM style (-sty 3)'
case(4)
write(*,*) 'Assuming spherical MOs (-sty 4)'
write(*,*) ' ...this is format is not tested yet!'
end select
return
endif
end subroutine inputcheck_printout