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readbasmold.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/>.
!
!! ------------------------------------------------------------------------
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! MOLDEN readout routine !
! by C. Bannwarth, University of Bonn !
! Thu Oct 23 10:44:18 CEST 2014 !
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! some general notes:
! 1) The Molden input is not unique, i.e. the QC programs write it differently.
! We therefore make a sanity check by means of a Mulliken population analysis (see main.f).
! 2) Molden uses a different arrangement of f-functions than stda, therefore when the MO
! coefficients are read out, they need to be reordered for every set of f-functions.
! That is why a marking vector "ifstart" is introduced which is declared when the AO basis is set up and
! used as a checkpoint when to do the reordering in the MO readout part (which is done after reading the MO
! coefficients for one set of f-functions)
! 3) Related to 1): We work with Cartesian basis functions, i.e. the dx**2,dy**2,dz**2 are not linearly independent
! (similar for f-functions, except fxyz). This means that the GTO contraction coefficients need to be scaled by certain prefactors.
! But these prefactors are somehow included into the MO coefficents (different in certain programs) and therefore, these need to be post-processed.
c reads the molden input file just to get the dimensions (actual readout follows later on)
subroutine readmold0(ncent,nmo,nbf,nprims,wfn,idum)
use strings
implicit none
character*(*), intent( in ) :: wfn
integer, intent( out ) :: ncent,nmo,nbf,nprims
character*79 line
character*25 args(10)
character*1 aang
character*2 aatom
integer iwfn,iatom,idum,jatom,mbasf,kbasf,lang,ibas,iostatus,nargs
integer i,j,maxlen
logical ex
real*8 xdum,ydum,zdum
write(*,*)
write(*,*)'reading: ',wfn
call header('M O / A O I N P U T ',0)
inquire(file=wfn,exist=ex)
if(.not.ex)then
write(*,*)'file:',wfn,' not found'
stop 'input file not found'
endif
iwfn=29
open(unit=iwfn,file=wfn,status='old')
c initialize some variables
iatom=0
idum=0
cccccccccccccccccccccccccccccccccccccccccccccc
c determine ncent from molden.input c
cccccccccccccccccccccccccccccccccccccccccccccc
ncent=0
jatom=0
call findstr('[Atoms]',7,iwfn,1,2)
do
read(iwfn,*,IOSTAT=iostatus)aatom,iatom,idum,xdum,ydum,zdum
if(iostatus.ne.0) exit
if(iatom.le.jatom) exit
jatom=iatom
ncent=ncent+1
enddo
if(jatom.ne.ncent) stop 'error in ncent read - atoms not in range'
rewind(iwfn)
cccccccccccccccccccccccccccccccccccccccccc
c make sure, there is no spherical basis c
cccccccccccccccccccccccccccccccccccccccccc
do
read(iwfn,'(A)',IOSTAT=iostatus) line
if(iostatus.lt.0) exit
call parse(line,' ',args,nargs)
if(nargs.eq.1) then
if(args(1).eq.'[5D]'.or.args(1).eq.'[5D10F]'.or.args(1).eq.
. '[5D7F]') then
stop 'program requires Cartesian basis'
endif
endif
enddo
rewind(iwfn)
cccccccccccccccccccccccccccccccccccccccccccccc
c determine nbf and nprims from molden.input c
cccccccccccccccccccccccccccccccccccccccccccccc
nbf=0
nprims=0
nmo=0
! search for [GTO] statement to read basis
call findstr('[GTO]',5,iwfn,1,1)
! go through atoms and read number of aos,caos and prims
jatom=0
do i=1,ncent
555 read(iwfn,*,iostat=iostatus)iatom,idum ! 1st, read atom identifier
if(iostatus.ne.0) goto 555 ! if it does not fit, read next line
if(ncent.lt.iatom) stop 'Error: no atoms does not fit to basis'
if(jatom.lt.iatom)jatom=iatom
! read line, check whether s,p,d,f orbital is present (aang) and read no of prims (ibas)
do
read(iwfn,'(A)',IOSTAT=iostatus) line
if(iostatus.ne.0) exit
! use string module
call parse(line,' ',args,nargs)
if(nargs.lt.2)exit
! special case of 'sp' declaration
if(trim(args(1)).eq.'sp'.or.trim(args(1)).eq.'SP') then
call value(args(2),ibas,iostatus)
if(iostatus.ne.0) stop 'ibas: error in arg to integer conv'
kbasf=4 ! a set of s and p orbitals, i.e., 1 + 3
mbasf=4
else
! general case
aang=args(1)
call value(args(2),ibas,iostatus)
if(iostatus.ne.0) stop 'ibas: error in arg to integer conv'
call aangchk(0,aang,mbasf,kbasf,lang)
if(lang.lt.0)cycle
endif
do j=1,ibas
read(iwfn,*)
enddo
nprims=nprims+kbasf*ibas
nbf=nbf+kbasf
nmo=nmo+mbasf ! preliminary MO number
enddo
backspace(iwfn) ! to be sure, go back one line
enddo
! sanity check
if(jatom.ne.ncent) stop 'int. error in ncent read!'
ccccccccccccccccccccccccccccc
! determine number of MOs c
ccccccccccccccccccccccccccccc
rewind(iwfn)
mbasf=0 ! mbasf is now the counter for mos
call findstr('[MO]',4,iwfn,1,1)
do
read(iwfn,'(A)',IOSTAT=iostatus) line
if(iostatus.ne.0) exit
call parse(line,' ',args,nargs)
if(nargs.ne.2) cycle
if(args(1).eq.'Ene=') then ! if energy is found increase counter
mbasf=mbasf+1
endif
enddo
nmo=mbasf
ccccccccccccccccccccccccccccccc
! check for closed/open shell c
ccccccccccccccccccccccccccccccc
idum=1
if(nmo.gt.nbf) then
rewind(iwfn)
call findstr('[MO]',4,iwfn,1,1)
do
read(iwfn,'(A)',IOSTAT=iostatus) line
if(iostatus.lt.0) exit
line=lowercase(line)
call removesp(line)
call parse(line,'=',args,nargs)
if(nargs.ne.2) cycle
if(index(line,'spin').ne.0) then
if(index(line,'beta').ne.0) then
idum=2
exit
else
cycle
endif
endif
enddo
endif
! close molden input file
rewind(iwfn)
close(iwfn)
! determine length of ncent integer (for fitting printout with next routine to prevent ***)
maxlen=0
call lenint(ncent,maxlen)
write(*,'(a)',advance='no')'atom '
do i=1,maxlen-1
write(*,'(a)',advance='no')' '
enddo
write(*,'(''#'',10x,''x'',13x,''y'',
. 13x,''z'',12x,''charge'')')
end
cccccccccccccccccccccccccccccc
! actual read out routine c
cccccccccccccccccccccccccccccc
subroutine readmold(mform,imethod,ncent,nmo,nbf,nprims,cc,ccspin
.,icdim,wfn)
use strings
use stdacommon
implicit double precision (a-h,o-z)
dimension cc(icdim)
integer ccspin(nmo),ifstart(nbf)
integer, intent( in ) :: mform,imethod
integer, intent( in ) :: ncent,nmo,nbf,nprims
character*(*), intent( in ) :: wfn
character*25 args(10)
character*1 aang
character*79 line,dummy,dummy2,prntfrmt
integer iostatus,maxlen
! data statements to read GTO basis
data pi32 /5.56832799683170d0/
data pt187 /1.875d+00/
data pt5,pt75,pt656 /0.5d0,0.75d0,6.5625d0/
! determine length of ncent integer (for printout to prevent ***)
maxlen=0
call lenint(ncent,maxlen)
prntfrmt=' '
write(prntfrmt,'(a,i0,a)')'(2x,a2,x,i',maxlen,
. ',2x,3f14.8,3x,f10.2)'
iwfn=29
open(unit=iwfn,file=wfn,status='old')
! if(imethod.eq.2) nmo = 2*nmo ! not necessary - done automatically by read out
ccccccccccccccccccccccccccccccccccccccccccccccccc
! read in atoms & coordinates c
ccccccccccccccccccccccccccccccccccccccccccccccccc
call findstr('[Atoms]',7,iwfn,1,2)
backspace(iwfn)
! either coordinates are given in a.u.
read(iwfn,'(A)',IOSTAT=iostatus) line
call parse(line,' ',args,nargs)
if(args(2).eq.'AU') then
do i = 1,ncent
read (iwfn,*) atnam(i),iatom,idum,co(i,1),co(i,2),co(i,3)
co(i,4)=dble(idum)
if(co(i,4).lt.1.0d0) atnam(i)='xx'
write(*,prntfrmt) atnam(i),i,co(i,1),co(i,2),co(i,3),co(i,4)
! write(*,203) atnam(i),i,co(i,1),co(i,2),co(i,3),co(i,4)
enddo
! or they are given in Angström
else if(args(2).eq.'Angs') then
do i = 1,ncent
read (iwfn,*) atnam(i),iatom,idum,co(i,1),co(i,2),co(i,3)
co(i,4)=dble(idum)
do j=1,3
co(i,j)=co(i,j)/0.52917721092d0
enddo
if(co(i,4).lt.1.0d0) atnam(i)='xx'
write(*,prntfrmt) atnam(i),i,co(i,1),co(i,2),co(i,3),co(i,4)
! write(*,203) atnam(i),i,co(i,1),co(i,2),co(i,3),co(i,4)
enddo
endif
! reading geometry data finished! rewind input file
rewind(iwfn)
cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
! Now read basis set data c
! c
! go through atoms and assign orbitals (contracted & prims) c
! search for [GTO] statement to read basis set data c
! for each set of atomic orbitals c
cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
icount=0 !counter for primitives
jcount=0 !counter for contractions
call findstr('[GTO]',5,iwfn,1,1)
cccccccccccccccccccc
c go through atoms c
cccccccccccccccccccc
do i=1,ncent
do
444 read(iwfn,*,iostat=iostatus)iatom,idum
if(iostatus.ne.0) goto 444 ! if it does not fit, read next line
! check whether there is a bf declaration in next line
read(iwfn,'(A)',IOSTAT=iostatus) dummy
if(iostatus.ne.0) stop 'unknown format'
! parse line
call parse(dummy,' ',args,nargs)
if(nargs.ne.3) cycle
aang=args(1)
if(aang.eq.'s'.or.aang.eq.'p'.or.aang.eq.'d'
. .or.aang.eq.'f'.or.trim(args(1)).eq.'sp') then
backspace(iwfn) ! if in correct line, exit and start reading basis on atom
exit
endif
enddo
if(ncent.lt.iatom) stop 'Atom number does not fit to basis'
cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
! check whether s,p,d,f orbital is present (aang) and read no of prims (ibas) c
cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
do
read(iwfn,'(A)',IOSTAT=iostatus) dummy2
if(iostatus.ne.0) exit
! use string module
call parse(dummy2,' ',args,nargs)
if(nargs.lt.2)exit
aang=args(1)
call value(args(2),ibas,iostatus)
if(iostatus.ne.0) stop 'ibas:error in arg to integer conv'
! special 'sp' case
if(trim(args(1)).eq.'sp') then
! set mult. factor for higher ang. momentum functions
! we assume Cartesian coordinates - spherical ones are not implemented
! read and assign 1st component (s,px,dxx,fxxx)
jcount=jcount+1
ifstart(jcount)=0
do j=1,ibas ! read data for each primitive
icount=icount+1
read(iwfn,*) exip(icount),cxip(icount),cxip(icount+ibas) ! exip - exponents of primitives, first s part, then p part
exip(icount+ibas)=exip(icount) ! s and p have same exponent in 'sp'
! s part
ee=2.0d0*exip(icount)
facs = pi32 / (ee * dsqrt(ee))
cxip(icount)=cxip(icount)/dsqrt(facs)
! p part
fac = pt5 * facs / ee
cxip(icount+ibas)=cxip(icount+ibas)/dsqrt(fac)
ipat(icount)=iatom
ipat(icount+ibas)=iatom
! ipat - primitive to atom
ipty(icount)=1
ipty(icount+ibas)=2
! ipty - angular momemtum type of primitive
ipao(icount)=jcount
ipao(icount+ibas)=jcount+1
! ipao - primitive to contracted
enddo
kbasf=3
iang=1
aang='p'
mbasf=2
icount=icount+ibas ! increase # prims
jcount=jcount+1 ! increase # AOs
ifstart(jcount)=0
else
! general case
! set mult. factor for higher ang. momentum functions
! we assume Cartesian coordinates - spherical ones are not implemented
! aang: character of function type, i.e., s,p,d,f
! mbasf: interger of ang momentum increased by one; i.e., s=1,p=2,d=3,...
! kbasf: # of Cartesian functions of this type: s=1,p=3,d=6,f=10
! lang: interger of ang momentum i.e., s=0,p=1,d=2,...
call aangchk(1,aang,mbasf,kbasf,lang)
! read and assign 1st component (s,px,dxx,fxxx)
jcount=jcount+1
ifstart(jcount)=0
do j=1,ibas ! read data for each primitive
icount=icount+1
read(iwfn,*) exip(icount),cxip(icount) ! exip - exponents of primitives
ipat(icount)=iatom ! ipat - primitive to atom
ipty(icount)=mbasf ! ipty - angular momemtum type of primitive
ipao(icount)=jcount ! ipao - primitive to contracted
cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
! for TM & Molpro: contract exponent of primitive into contraction coefficient c
cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
if(mform.gt.0) then
ee=2.0d0*exip(icount)
facs = pi32 / (ee * dsqrt(ee))
if (lang.eq.0) fac = facs
if (lang.eq.1) fac = pt5 * facs / ee
if(imethod*nbf.gt.nmo) then ! spherical MO basis
if (lang.eq.2) fac = pt75 * facs / (ee*ee*3.0d0)
if (lang.eq.3) fac = pt187 * facs / (ee*ee*ee*15.0d0)
else if(imethod*nbf.eq.nmo) then !Cartesian MO basis
if (lang.eq.2) fac = pt75 * facs / (ee*ee)
if (lang.eq.3) fac = pt187 * facs / (ee*ee*ee)
endif
cxip(icount)=cxip(icount)/dsqrt(fac)
endif
! end: contract exp. into coeff.
enddo
endif ! endif belongs to check if 'sp' ist present or not
cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
! if l > 0, assign remaining components (py,pz,dxy,...) accordingly c
cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
if(imethod*nbf.gt.nmo) then ! for spherical mos
do j=1,kbasf-1
jcount=jcount+1
mbasf=mbasf+1
ifstart(jcount)=0
if(mbasf.eq.19) ifstart(jcount)=1 ! set starter to rearrange f functions in MO coefficient readout part
do k=1,ibas
icount=icount+1
exip(icount)=exip(icount-ibas)
cxip(icount)=cxip(icount-ibas)
ipat(icount)=iatom
ipty(icount)=mbasf
ipao(icount)=jcount
enddo ! go through primitives
enddo ! set other components for l>0
else if(imethod*nbf.eq.nmo) then ! for cartesian mos
select case (lang)
case(2) !
do j=1,kbasf-1
jcount=jcount+1
mbasf=mbasf+1
ifstart(jcount)=0
if(mbasf.eq.19) ifstart(jcount)=1 ! set starter to rearrange f functions in MO coefficient readout part
do k=1,ibas
icount=icount+1
exip(icount)=exip(icount-ibas)
if(j.eq.3) then
cxip(icount)=cxip(icount-ibas)*dsqrt(3.0d0)
else
cxip(icount)=cxip(icount-ibas)
endif
ipat(icount)=iatom
ipty(icount)=mbasf
ipao(icount)=jcount
enddo ! go through primitives
enddo ! set other components for l>0
case(3)
do j=1,kbasf-1
jcount=jcount+1
mbasf=mbasf+1
ifstart(jcount)=0
if(mbasf.eq.19) ifstart(jcount)=1 ! set starter to rearrange f functions in MO coefficient readout part
do k=1,ibas
icount=icount+1
exip(icount)=exip(icount-ibas)
if(j.eq.3) then
cxip(icount)=cxip(icount-ibas)*dsqrt(5.0d0)
else if(j.eq.9) then
cxip(icount)=cxip(icount-ibas)*dsqrt(3.0d0)
else
cxip(icount)=cxip(icount-ibas)
endif
ipat(icount)=iatom
ipty(icount)=mbasf
ipao(icount)=jcount
enddo ! go through primitives
enddo ! set other components for l>0
case default
do j=1,kbasf-1
jcount=jcount+1
mbasf=mbasf+1
ifstart(jcount)=0
if(mbasf.eq.19) ifstart(jcount)=1 ! set starter to rearrange f functions in MO coefficient readout part
do k=1,ibas
icount=icount+1
exip(icount)=exip(icount-ibas)
cxip(icount)=cxip(icount-ibas)
ipat(icount)=iatom
ipty(icount)=mbasf
ipao(icount)=jcount
enddo ! go through primitives
enddo ! set other components for l>0
end select
endif
enddo ! read AO on atom
backspace(iwfn) ! be safe not to go to far
enddo ! read/go through atom
if(jcount.ne.nbf) then
write(0,*) jcount,'vs',nbf
write(*,*) jcount,'vs',nbf
stop 'int. error in nbf read!'
endif
if(icount.ne.nprims) stop 'int. error in nprims read!'
write(*,*) ' '
select case(mform)
case(0)
write(*,*) 'interpreted GTO in ORCA/xTB style'
case(1)
if(imethod*nbf.gt.nmo) then
write(*,*) 'interpreted GTO in TURBOMOLE style'
else
write(*,*) 'interpreted GTO in TURBOMOLE/MOLPRO/GAUSSIAN style'
endif
case(2)
write(*,*) 'interpreted GTO in MOLPRO style'
case(3)
write(*,*) 'interpreted GTO in TERACHEM/GAUSSIAN style'
write(*,'(a)',advance='no') ' ...normalize GTO contractions...'
call normalize(.true.,nprims,ipao,ipty,exip,cxip)
write(*,'(a)',advance='yes') 'done!'
end select
ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
! read occupation number of orbitals and orbital energies c
ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
rewind(iwfn)
call findstr('[MO]',4,iwfn,1,1)
! icount is now number of mos (by counting energies)
! jcount is now number of mos (by counting occupations)
icount=0
jcount=0
! kcount is the coefficient counter
kcount=0
do
read(iwfn,'(A)',IOSTAT=iostatus) line
if(iostatus.ne.0) exit
call parse(line,' ',args,nargs)
if(nargs.ne.2) cycle
if(args(1).eq.'Ene=') then ! if energy is found, read it and search for occupation
icount=icount+1
call value(args(2),eps(icount),iostatus)
if(iostatus.ne.0) stop 'eps: error in arg to real*8 conv'
! optional in uhf case: read spin
if(imethod.eq.2) then
read(iwfn,'(A)',IOSTAT=iostatus) dummy2
if(iostatus.ne.0) exit
dummy2=lowercase(dummy2)
call removesp(dummy2)
call parse(dummy2,'=',args,nargs)
if(nargs.ne.2) cycle
if(index(dummy2,'spin').ne.0) then
if(index(dummy2,'alpha').ne.0) then
ccspin(icount) = 1
else
ccspin(icount) = 2
endif
endif
endif
! end: spin read
do
read(iwfn,'(A)',IOSTAT=iostatus) dummy
if(iostatus.ne.0) exit
call parse(dummy,' ',args,nargs)
if(nargs.ne.2) cycle
if(args(1).eq.'Occup=') then
jcount=jcount+1
call value(args(2),occ(jcount),iostatus)
if(iostatus.ne.0) stop 'occ: error in arg to real*8 conv'
! read LCAO-MO coefficients
jdum=0
do
read(iwfn,'(A)',IOSTAT=iostatus) dummy2
if(iostatus.ne.0) exit
call parse(dummy2,' ',args,nargs)
if(nargs.ne.2) exit
call value(args(1),idum,iostatus)
if(iostatus.ne.0) exit
if(idum.le.0.or.idum.gt.nbf)exit
kdum=idum-jdum
do i=1,kdum
kcount=kcount+1
cc(kcount)=0.0d0
if(i.eq.kdum) call value(args(2),cc(kcount),iostatus)
if(iostatus.ne.0) stop 'MO-coef: error in arg to real*8 conv'
! rearrange MO coefficients of f functions that are different
if(ifstart(jdum+i).eq.1) then
fyyz=cc(kcount)
fyzz=cc(kcount-1)
fxzz=cc(kcount-2)
fxxz=cc(kcount-3)
fxxy=cc(kcount-4)
fxyy=cc(kcount-5)
cc(kcount)=fyzz
cc(kcount-1)=fxzz
cc(kcount-2)=fyyz
cc(kcount-3)=fxyy
cc(kcount-4)=fxxz
cc(kcount-5)=fxxy
endif
! end of rearranging
enddo
jdum=idum
enddo ! this goes back to occ loop
backspace(iwfn)
! e.g. in Terachem, only nonzero MO coefficients are printed - fill up remaining coefficients
if(jdum.lt.nbf) then
kdum=nbf-jdum
do i=1,kdum
kcount=kcount+1
cc(kcount)=0.0d0
if(ifstart(jdum+i).eq.1) then ! rearrange MO coefficients of f functions that are different
fyyz=cc(kcount)
fyzz=cc(kcount-1)
fxzz=cc(kcount-2)
fxxz=cc(kcount-3)
fxxy=cc(kcount-4)
fxyy=cc(kcount-5)
cc(kcount)=fyzz
cc(kcount-1)=fxzz
cc(kcount-2)=fyyz
cc(kcount-3)=fxyy
cc(kcount-4)=fxxz
cc(kcount-5)=fxxy
endif
! end of rearranging
enddo
endif
! end fill-up
backspace(iwfn) ! backspace,because some molden inputs give no symmetry (then energy is overridden)
exit ! go back to epsilon loop if coeffs have been read
endif
enddo
endif
enddo
cccccccccccccccccccccccccccc
! postprocess coefficients c (factor introduced for d and f in contraction coefficients needs to be multiplied/divided here)
cccccccccccccccccccccccccccc
! Turbomole style
if(imethod*nbf.gt.nmo) then ! only if MOs generated from spherical basis
if(mform.le.1) then
kcount=0
do j=1,nmo
do i=1,nprims+1
iprimao=ipao(i)
iprimtyp=ipty(i)
if(i.gt.1)then
if(i.eq.nprims+1) iprimao=0
if(iprimao.ne.jprimao) then
kcount=kcount+1
if(jprimtyp.eq.8.or.jprimtyp.eq.9.or.jprimtyp.eq.10) then
cc(kcount)=cc(kcount)*dsqrt(3.0d0)
endif
if(jprimtyp.gt.13) then
cc(kcount)=cc(kcount)*dsqrt(5.0d0)
endif
if(jprimtyp.eq.20) then
cc(kcount)=cc(kcount)*dsqrt(3.0d0)
endif
endif
endif
jprimao=iprimao
jprimtyp=iprimtyp
enddo
enddo
! Molpro style
else if(mform.eq.2) then
kcount=0
do j=1,nmo
do i=1,nprims+1
iprimao=ipao(i)
iprimtyp=ipty(i)
if(i.gt.1)then
if(i.eq.nprims+1) iprimao=0
if(iprimao.ne.jprimao) then
kcount=kcount+1
if(jprimtyp.eq.5.or.jprimtyp.eq.6.or.jprimtyp.eq.7) then
cc(kcount)=cc(kcount)/dsqrt(3.0d0)
endif
if(jprimtyp.gt.10.and.jprimtyp.lt.14) then
cc(kcount)=cc(kcount)/dsqrt(5.0d0)
endif
if(jprimtyp.gt.10.and.jprimtyp.lt.20) then
cc(kcount)=cc(kcount)/dsqrt(3.0d0)
endif
endif
endif
jprimao=iprimao
jprimtyp=iprimtyp
enddo
enddo
endif
endif
rewind(iwfn)
close(iwfn)
! call header('Orbitals',0)
! write(*,'(/,A,/)') ' Occupancy, Energy (eV), Orbital Spin'
! do i = 1, nmo
! write(*,'(F8.2,F12.4,I4)') occ(i),eps(i)*27.21139
!,ccspin(i)
! enddo
! endif
write(*,95) ncent,nmo,nprims,nbf
95 format (/,1x,'# atoms =',i5,/,
. 1x,'# mos =',i5,/,
. 1x,'# primitive aos =',i5,/,
. 1x,'# contracted aos =',i5,/)
if(imethod*nbf.gt.nmo)then
write(*,*) 'spherical AO basis'
if(mform==1.or.mform==2)then
spherical=.true.
else
spherical=.false.
endif
else
write(*,*) 'cartesian AO basis'
spherical=.false.
endif
call etafill(nprims)
!203 format(2x,a2,i3,2x,3f14.8,3x,f10.2)
end
! search for string in input
subroutine findstr(str,lenstr,ifile,i,n)
use strings
implicit none
integer, intent( in ) :: lenstr,i,n,ifile
character(len=lenstr), intent( in ) :: str
character*25 arg(10)
integer narg,ios
character*79 line
if(n.le.0) then
do
read(ifile,'(A)',IOSTAT=ios) line
if(ios.lt.0) write(*,*) 'No ',str,' flag found'
if(ios.lt.0) stop 'end of file reached'
call parse(line,' ',arg,narg)
if(arg(i).eq.str) exit
enddo
else
do
read(ifile,'(A)',IOSTAT=ios) line
if(ios.lt.0) write(*,*) 'No ',str,' flag found'
if(ios.lt.0) stop 'end of file reached'
call parse(line,' ',arg,narg)
if(narg.ne.n) cycle
if(arg(i).eq.str) exit
enddo
endif
end
subroutine aangchk(modus,chr,mbasf,kbasf,iang)
implicit none
character*(*), intent( in ) :: chr
integer, intent( in ) :: modus
integer, intent( out ) :: mbasf,kbasf,iang
iang=0
if(modus.eq.0) then
select case(chr)
case('s')
kbasf=1
mbasf=1
case('p')
kbasf=3
mbasf=3
case('d')
kbasf=6
mbasf=5
case('f')
kbasf=10
mbasf=7
case('g')
stop'ang. momentum > f not implemented! Exiting!'
case('h')
stop'ang. momentum > f not implemented! Exiting!'
case('i')
stop'ang. momentum > f not implemented! Exiting!'
case default
iang=-1
end select
else if(modus.eq.1) then
select case(chr)
case('s')
kbasf=1 ! # of cartesian bfs
mbasf=1 ! starter for ipty
iang=0
case('p')
kbasf=3
mbasf=2
iang=1
case('d')
kbasf=6
mbasf=5
iang=2
case('f')
kbasf=10
mbasf=11
iang=3
case default
continue
end select
endif
end
subroutine lenint(iin,iout)
implicit none
integer, intent( in ) :: iin
integer, intent( out) :: iout
integer mdim,jdim
cccccccccccccccccccccccccccccccccccccccccccccc
c
c specifies the length of an integer
c
cccccccccccccccccccccccccccccccccccccccccccccc
jdim=0
iout=0
do
iout=iout+1
jdim=10*jdim+9
mdim=iin-jdim
if(mdim.le.0) exit
enddo
return
end
c fill up eta array
subroutine etafill(nprims)
use stdacommon
implicit double precision (a-h,o-z)
common /carte / lmn(0:3,0:3,0:3)
c=======================================================================
c cartesian gaussian functions (6d,10f...)
c s,px, py pz, dx**2 dy**2 dz**2 dxy dxz dyz
c 1 2 3 4 5 6 7 8 9 10
c fxxx, fyyy, fzzz, fxxy, fxxz, fyyx, fyyz, fxzz, fyzz, fxyz
c 11 12 13 14 15 16 17 18 19 20
c=======================================================================
lmn(0,0,0)=1
lmn(1,0,0)=2
lmn(0,1,0)=3
lmn(0,0,1)=4
lmn(2,0,0)=5
lmn(0,2,0)=6
lmn(0,0,2)=7
lmn(1,1,0)=8
lmn(1,0,1)=9
lmn(0,1,1)=10
lmn(3,0,0)=11
lmn(0,3,0)=12
lmn(0,0,3)=13
lmn(2,1,0)=14
lmn(2,0,1)=15
lmn(1,2,0)=16
lmn(0,2,1)=17
lmn(1,0,2)=18
lmn(0,1,2)=19
lmn(1,1,1)=20
do i=1,nprims
iat=ipat(i)
eta(i,1)=co(iat,1)
eta(i,2)=co(iat,2)
eta(i,3)=co(iat,3)
eta(i,4)=exip(i)
eta(i,5)=float(ipty(i))
if(ipty(i).gt.20) then
write(*,*) ' '
write(*,*)'WARNING WARNING WARNING WARNING WARNING WARNING'
write(*,*)' Functions > f present in basis but not'
write(*,*)' implemented! The program will stop here. '
write(*,*)' Redo the SCF without functions > f!'
write(*,*)'WARNING WARNING WARNING WARNING WARNING WARNING'
write(0,*)'WARNING: Functions > f in basis. Program stopped!'
stop
endif
do m=1,20
eta(i,m+5)=0.0d0
enddo
eta(i,5+ipty(i))=1.00d0
enddo
return
end
subroutine readinp(ax,thre,alp,bet)
use strings
implicit none
real*8 ax,thre,alp,bet
integer ios,narg
character*79 line
character*25 arg(10)
open(unit=89,file='.STDA')
777 read(89,'(A)',iostat=ios) line
if(ios.lt.0) stop '.STDA file empty'
call parse(line,' ',arg,narg)
if(arg(1).eq.'#') goto 777
if(narg.ge.1) call value(arg(1),ax,ios)
if(ios.ne.0) stop 'ax from file unreadable'
if(narg.ge.2) call value(arg(2),thre,ios)
if(ios.ne.0) stop 'Ethr from file unreadable'
if(narg.ge.3) call value(arg(3),alp,ios)
if(ios.ne.0) stop 'alpha from file unreadable'
if(narg.ge.4) call value(arg(4),bet,ios)
if(ios.ne.0) stop 'beta from file unreadable'
close(89)
end