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stda.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/>.
!
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C ncent: number of atoms
C nmo : number of MOs
C nao : number of contracted AOs
C xyz : array with atomic coordinates (1:3) and nuclear charge (4) in
C Bohr
C c : MO coefficients (nao*nmo)
C eps : MO energies (au)
C occ : occupation numbers
C iaoat: index array (1:nao) indicating on which atom the AO is centered
C thr : energy threshold in eV up to which energy the excited states
C are computed = spectral range (input in eV)
C thrp : threshold for perturbation selection of CSF (input)
C ax : Fock exchange mixing parameter in DF used
C othr and vthr NOT used (computed)
C othr : occ. orbitals with up to <othr> lower than Fermi level are
C included (input in eV)
C vthr : virt. orbitals with up to <vthr> above Fermi level are
C included (input in eV)
C fthr : threshold for CSF consideration in PT2
C nvec : integer, # roots for which eigenvectors are wanted
!
!!! used logicals from commonlogicals !!!
C triplet: logical=.true. if triplet states are to be calculated
C rpachk : logical=.true. if sTD-DFT is performed
C eigvec : logical=.true. print eigenvectors, ggavec is needed if eigvec and GGAs are used together
C nvec : integer, # roots for which eigenvectors are wanted
C screen : prescreen in pt selection and for CSFs with small transition strengths
C dokshift : shift A(ia,ia) elements if K(ia,ia) is small
C
C writes file <tda.dat> for spectrum plotting
C
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
SUBROUTINE stda(ncent,nmo,nao,xyz,c,eps,occ,iaoat,thr,thrp,
. ax,alphak,betaj,fthr,nvec)
use commonlogicals
use commonresp
use omp_lib
IMPLICIT NONE
c input:
integer ncent,nmo,nao
integer iaoat(*)
real*8 thr,thrp,ax,othr,vthr
real*8 c(*),eps(*),occ(*),xyz(4,*)
logical ggavec,ex
c local varibles:
c l=dipole lengths, v=dipole velocity (d/dxyz), m=angular momentum
real*8 ::dipole(3),dipole_mo(3)
integer::iwrk,jwrk
real*8, allocatable ::xl(:),yl(:),zl(:)
real*8, allocatable ::xv(:),yv(:),zv(:)
real*8, allocatable ::xm(:),ym(:),zm(:)
real*8, allocatable ::help(:),scr(:),dum(:),x(:,:)
c MOs, orbital energies and CSF printout stuff
real*8, allocatable ::ca(:),epsi(:)
real*8, allocatable ::umerk(:,:),umrkx(:,:),umrky(:,:),umrkz(:,:)
real*8, allocatable ::rvp(:)
c stuff for diag of TDA matrix (or rpa)
c critical regarding memory
integer info,lwork,liwork,il,iu,nfound
real*4, allocatable ::uci (:,:)
real*4, allocatable ::eci (:)
real*4, allocatable ::hci (:,:)
real*4, allocatable ::work (:)
c RPA stuff
real*4, allocatable ::apb(:)
real*4, allocatable ::ambsqr(:)
real*4, allocatable ::amb(:)
c Linear response
real*4 :: start_time, end_time, stda_time
integer :: STATUS
ccccccccccccc
real*4 vu,vl
integer,allocatable ::iwork(:)
integer,allocatable::isuppz(:)
c Löwdin MOs, repulsion terms, charges and half-transformed stuff
c critical regarding memory
real*8, allocatable ::clow(:)
real*4, allocatable ::gamj(:,:)
real*4, allocatable ::gamk(:,:)
real*4, allocatable ::qia(:,:),pia(:,:)
real*4, allocatable ::pij(:,:),qab(:,:),qij(:,:)
real*4, allocatable ::q1(:),q2(:)
real*4 sdot
!c the maximum size of the TDA expansion space
integer maxconf
real*8, allocatable ::ed(:),edpt(:)
integer, allocatable :: iconf(:,:),kconf(:,:)
! check for vector printout
integer, allocatable :: vecchk(:)
c intermediates
real*8 omax,vmin,pert,de,ek,ej,ak,xc,rabx,ef,fthr,aksqrt
real*8 beta1,alpha2,pp,hilf,uu,sss,rl,rv,time,coc(3)
real*8 fl,fv,ec,p23,xp,umax,xvu,yvu,zvu,xmu,ymu,zmu,xlu,ylu,zlu
real*8 xj,amat,xmolw,xk,betaj,alphak,beta2,alpha1,deps,loc,jii,jaa
real*8 alp_real(6),sumf,xms,yms,zms
integer moci,i,j,k,l,ii,ihomo,io,iv,ihilf,nex,new,jo,jv,m,jmem
integer nci,jj,idum1,idum2,kmem,imax,jmax,lmem,ij,nroot,lin,ierr
integer no,nv,n,nexpt,jhomo,nvec
integer*8 imem1,imem2,imem3
c atomic Hubbard parameters
real*8 eta(94)
c atomic masses
common /amass/ ams(107)
real*8 ams
character*79 dummy
call cpu_time(stda_time)
c just a printout
call header('s T D A',0)
thr =thr /27.211385050d0
c estimate the orbital energy window which corresponds to the desired
c spectra range thr
deps=(1.+0.8*ax)*thr
c make it save
deps=deps*2.0
moci=0
omax=-1d+42
vmin= 1d+42
do i=1,nmo
if(occ(i).gt.1.990d0.and.eps(i).gt.omax) omax=eps(i)
if(occ(i).lt.0.010d0.and.eps(i).lt.vmin)vmin=eps(i)
enddo
! if eigenvectors are wanted in TM format,check now how many occupied there are in general
if(eigvec) then
jhomo=0
do i=1,nmo
if(occ(i).gt.1.990d0) jhomo=jhomo+1
enddo
endif
othr=vmin-deps
vthr=deps+omax
write(*,*)'spectral range up to (eV) : ', thr*27.211385050d0
write(*,*)'occ MO cut-off (eV) : ', othr*27.211385050d0
write(*,*)'virtMO cut-off (eV) : ', vthr*27.211385050d0
write(*,*)'perturbation thr : ', thrp
if(fthr.lt.1.79d308) then
write(*,*)'max. CSF selection range (eV) : ', fthr
fthr = fthr /27.211385050d0
endif
write(*,*)'triplet : ', triplet
do i=1,nmo
if(occ(i).gt.1.990d0.and.eps(i).gt.othr)moci=moci+1
if(occ(i).lt.0.010d0.and.eps(i).lt.vthr)moci=moci+1
enddo
allocate(
. xl(moci*(moci+1)/2),yl(moci*(moci+1)/2),
. zl(moci*(moci+1)/2),
. xv(moci*(moci+1)/2),yv(moci*(moci+1)/2),
. zv(moci*(moci+1)/2),
. xm(moci*(moci+1)/2),ym(moci*(moci+1)/2),
. zm(moci*(moci+1)/2),
. help(nao*(nao+1)/2),clow(nao*moci),
. scr(nao*nao),dum(nao*nao),x(nao,nao),
. gamj(ncent,ncent),
. gamk(ncent,ncent),
. ca(nao*moci),epsi(moci)
. )
write(*,*)'MOs in TDA : ', moci
! make two cases: 1st one) eigenvectors are needed, 2) eigenvectors are not needed
if(eigvec.or.nto) then ! we want eigenvectors to be printed out
allocate(vecchk(nmo), stat=ierr)
if(ierr.ne.0)stop 'allocation failed for vecchk'
vecchk=0
moci=0
do i=1,nmo
if(occ(i).gt.1.990d0.and.eps(i).gt.othr)then
moci=moci+1
do j=1,nao
ca(j+(moci-1)*nao)=c(j+(i-1)*nao)
enddo
epsi(moci)=eps(i)
vecchk(i)=moci
endif
enddo
ihomo=moci
do i=1,nmo
if(occ(i).lt.0.010d0.and.eps(i).lt.vthr)then
moci=moci+1
do j=1,nao
ca(j+(moci-1)*nao)=c(j+(i-1)*nao)
enddo
epsi(moci)=eps(i)
vecchk(i)=moci
endif
enddo
else ! no eigenvectors needed
moci=0
do i=1,nmo
if(occ(i).gt.1.990d0.and.eps(i).gt.othr)then
moci=moci+1
do j=1,nao
ca(j+(moci-1)*nao)=c(j+(i-1)*nao)
enddo
epsi(moci)=eps(i)
endif
enddo
ihomo=moci
do i=1,nmo
if(occ(i).lt.0.010d0.and.eps(i).lt.vthr)then
moci=moci+1
do j=1,nao
ca(j+(moci-1)*nao)=c(j+(i-1)*nao)
enddo
epsi(moci)=eps(i)
endif
enddo
endif
no=ihomo
nv=moci-no
write(*,*)'oMOs in TDA: ', no
write(*,*)'vMOs in TDA: ', nv
if(no.eq.0.or.nv.eq.0) then
stop 'no CSF, increase energy threshold (-e option)'
endif
maxconf=no*nv
allocate(ed(maxconf),edpt(maxconf), stat=ierr)
if(ierr.ne.0)stop 'allocation failed for ed and edpt'
allocate(iconf(maxconf,2), kconf(maxconf,2), stat=ierr)
if(ierr.ne.0)stop 'allocation failed for iconf and kconf'
ed=0.0d0
edpt=0.0d0
iconf=0
kconf=0
c we arrange MOS according to energy from 1:HOMO to LUMO:MOCI
c (in TM they come in irreps)
write(*,*)'sorting MOs ...'
c sort for E diag
call sort_vec(moci,nao,c,epsi)
write(*,*)'reading and transforming R..V..L AO ints ...'
c read L,V,M with xyz components each and transform
c to MO basis (original but sorted MOs in array ca)
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
c
c dipole lengths
c
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
open(unit=31,file='xlint',form='unformatted',status='old')
read(31) help
call onetri(1,help,dum,scr,ca,nao,moci)
call shrink(moci,dum,xl)
close(31,status='delete')
open(unit=32,file='ylint',form='unformatted',status='old')
read(32) help
call onetri(1,help,dum,scr,ca,nao,moci)
call shrink(moci,dum,yl)
close(32,status='delete')
open(unit=33,file='zlint',form='unformatted',status='old')
read(33) help
call onetri(1,help,dum,scr,ca,nao,moci)
call shrink(moci,dum,zl)
close(33,status='delete')
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
c
c magnetic dipole
c
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
open(unit=34,file='xmint',form='unformatted',status='old')
read(34) help
call onetri(-1,help,dum,scr,ca,nao,moci)
call shrink(moci,dum,xm)
close(34,status='delete')
open(unit=35,file='ymint',form='unformatted',status='old')
read(35) help
call onetri(-1,help,dum,scr,ca,nao,moci)
call shrink(moci,dum,ym)
close(35,status='delete')
open(unit=36,file='zmint',form='unformatted',status='old')
read(36) help
call onetri(-1,help,dum,scr,ca,nao,moci)
call shrink(moci,dum,zm)
close(36,status='delete')
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
c
c velocity dipole
c
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
open(unit=37,file='xvint',form='unformatted',status='old')
read(37) help
call onetri(-1,help,dum,scr,ca,nao,moci)
call shrink(moci,dum,xv)
close(37,status='delete')
open(unit=38,file='yvint',form='unformatted',status='old')
read(38) help
call onetri(-1,help,dum,scr,ca,nao,moci)
call shrink(moci,dum,yv)
close(38,status='delete')
open(unit=39,file='zvint',form='unformatted',status='old')
read(39) help
call onetri(-1,help,dum,scr,ca,nao,moci)
call shrink(moci,dum,zv)
close(39,status='delete')
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
c calc S^1/2 and q(GS)
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
open(unit=40,file='sint',form='unformatted',status='old')
read(40) help
write(*,*) 'ints done.'
close(40,status='delete')
write(*,*) 'S^1/2 ...'
call makel(nao,help,x)
call dgemm('n','n',nao,moci,nao,1.d0,X,nao,CA,nao,0.d0,SCR,nao)
write(*,*) 'S^1/2 orthogonalized MO coefficients done.'
c check and copy to real*4 array
do i=1,moci
sss=0.0d0
do j=1,nao
sss=sss+scr(j+(i-1)*nao)**2
clow(j+(i-1)*nao)=scr(j+(i-1)*nao)
enddo
if(abs(sss-1.0d0).gt.1.d-2)then
write(*,*) 'MO norm ',i,sss
stop 'internal MO norm error'
endif
enddo
deallocate(scr,dum,help,x)
! call cpu_time(time)
allocate(q1(ncent),q2(ncent))
q1=0.0
q2=0.0
allocate(qij(ncent,ihomo),qab(ncent,nv),stat=ierr)
if(ierr.ne.0) stop 'error in diag. J charges allocation'
qij=0.0
qab=0.0
do i=1,ihomo
call lo12pop(i,i,ncent,nao,iaoat,clow,q2)
q1(1:ncent)=q1(1:ncent)+q2(1:ncent)
qij(1:ncent,i)=q2(1:ncent)
enddo
write(*,'(/'' SCF atom population (using active MOs):'')')
write(*,'(10F7.3)')q1(1:ncent)*2.0
write(*,*)
write(*,'('' # electrons in TDA:'',F8.3)') 2.0*sum(q1(1:ncent))
write(*,*)
do i=no+1,moci
j=i-no
call lo12pop(i,i,ncent,nao,iaoat,clow,q2)
qab(1:ncent,j)=q2(1:ncent)
enddo
c these are standard (CIS) factors for singlet
ak=2.0d0
if(triplet) ak=0.0d0
c open(unit=1,file='~/.param')
c read(1,*)beta1,beta2,alpha1,alpha2,fk
c close(1)
c the global parameters of the method:
beta1=0.20d0
beta2=1.830d0
alpha1=1.420d0
alpha2=0.480d0
if(betaj.lt.-99.0d0) then ! if no beta parameter was read in
betaj=beta1+beta2*ax
endif
if(alphak.lt.-99.0d0) then ! if no alpha parameter was read in
alphak=alpha1+alpha2*ax
endif
write(*,*)
write(*,*) 'ax(DF) : ',ax
write(*,*) 's^K : ',ak
write(*,*) 'beta (J): ',betaj
write(*,*) 'alpha (K): ',alphak
write(*,*)
c set gamma's
call setrep(eta)
write(*,*) 'hardness table read.'
write(*,*) 'setting up gammas ...'
c distances for gamma calc
xmolw=0
do i=1,ncent
ii=idint(xyz(4,i))
c ams is the atomic mass (-> mol weight for output file)
xmolw=xmolw+ams(ii)
do j=1,i
jj=idint(xyz(4,j))
xj =0.50d0*(eta(ii)+eta(jj)) * ax
xk =0.50d0*(eta(ii)+eta(jj))
rabx=sqrt((xyz(1,i)-xyz(1,j))**2
. +(xyz(2,i)-xyz(2,j))**2
. +(xyz(3,i)-xyz(3,j))**2)
gamj(j,i)=1./(rabx**betaj+1./xj**betaj)**(1.0d0/betaj)
gamk(j,i)=1./(rabx**alphak+1./xk**alphak)**(1.0d0/alphak)
gamj(i,j)=gamj(j,i)
gamk(i,j)=gamk(j,i)
enddo
enddo
c call prmat4(6,gamj,ncent,ncent,'gamj')
c call prmat4(6,gamk,ncent,ncent,'gamk')
c stop
imem1=no
imem2=nv
imem3=imem1*imem2*2
imem1=imem1*(imem1+1)/2
imem2=imem2*(imem2+1)/2
imem3=imem3+imem1+imem2
hilf=dble(imem3)/1024.0**2
hilf=dble(4*ncent)*hilf
imem1=idint(hilf)
write(*,*)'memory needed for q data (Mb) ',imem1
write(*,*)'computing q(ij,n) ...'
! compute intermediates q's refer to charges, p's to gam*q (i.e., contracted)
! Coulomb type terms: calc qij*gam^J
allocate(pij(ncent,no), stat=ierr)
if(ierr.ne.0)stop 'allocation failed for (ii| intermediate'
pij=0.0
call ssymm('l','l',ncent,no,1.0,gamj,ncent,qij,ncent,0.0,pij
. ,ncent)
allocate(uci(nv,no), stat=ierr)
if(ierr.ne.0)stop 'allocation failed for (ii|aa) matrix'
uci=0.0
! now calc (ii|aa)^J
call sgemm('t','n',nv,no,ncent,1.0,qab,ncent,pij,ncent,0.0,
. uci,nv)
deallocate(pij)
nex=no*nv
allocate(pia(ncent,nex),qia(ncent,nex), stat=ierr)
if(ierr.ne.0)stop 'allocation failed for intermediates'
qia=0.0
pia=0.0
! K-type terms
k=0
!$omp parallel private(i,j,k,q2)
!$omp do
do i=1,no
do j=no+1,moci
! k=k+1
k=(i-1)*nv+j-no
call lo12pop(i,j,ncent,nao,iaoat,clow,q2)
qia(1:ncent,k)=q2(1:ncent)
enddo
enddo
!$omp end do
!$omp end parallel
pia=0.0
call ssymm('l','l',ncent,nex,1.0,gamk,ncent,qia,ncent,0.0
. ,pia,ncent)
deallocate(gamk)
c determine singles which are lower than thr
k=0
j=0
l=0
i=0
do io=1,no ! occ loop
do iv=no+1,moci ! virt loop
de=epsi(iv)-epsi(io)
l=iv-no
ej=0.0d0
ej=dble(uci(l,io))
de=de-ej
ek=0.0d0
i=nv*(io-1)+l
q1(1:ncent)=pia(1:ncent,i)
ek=sdot(ncent,q1,1,qia(1,i),1)
de=de+ak*ek
! optional: perform K(ia,ia) dependent shift
if(dokshift) then
call kshift_to_ediag(de,ek)
endif
c the primary ones
if(de.le.thr)then
k=k+1
iconf(k,1)=io
iconf(k,2)=iv
ed(k)=de
endif
c for PT
if(de.gt.thr.and.de.lt.fthr)then ! needs to be on if fthr is specified
j=j+1
kconf(j,1)=io
kconf(j,2)=iv
edpt(j)=de
endif
enddo ! virt loop
enddo ! occ loop
deallocate(uci)
nci=nex
nex=k
nexpt=j
write(*,*)
write(*,*)nex,'CSF included by energy.'
write(*,*)
write(*,*)nexpt,'considered in PT2.'
c errors and warning
if(nex.lt.1) stop 'no CSF, increase energy threshold (-e option)'
! if(nex.eq.maxconf)
! . stop 'primary CSF space exceeded. use -e option!'
! if(nexpt.eq.maxconf)
! . write(*,*)'CSF PT2 space exceeded. try -p option!'
c sort for E diag
do 141 ii = 2,nex
i = ii - 1
k = i
pp= ed(i)
do 121 j = ii, nex
if (ed(j) .ge. pp) go to 121
k = j
pp=ed(j)
121 continue
if (k .eq. i) go to 141
ed(k) = ed(i)
ed(i) = pp
do m=1,2
ihilf=iconf(i,m)
iconf(i,m)=iconf(k,m)
iconf(k,m)=ihilf
enddo
141 continue
c just printout
write(*,*)'ordered frontier orbitals'
write(*,*)' eV # centers'
j=max(1,no-10)
do i=j,no
xc=0
do k=1,ncent
xc=xc+qij(k,i)**2
enddo
write(*,'(i4,F10.3,F8.1)') i,epsi(i)*27.21139,1./(xc+1.d-8)
enddo
write(*,*)
j=min(moci,no+11)
do i=no+1,j
xc=0
do k=1,ncent
xc=xc+qab(k,i-no)**2
enddo
write(*,'(i4,F10.3,F8.1)') i,epsi(i)*27.21139,1./(xc+1.d-8)
enddo
write(*,*)
write(*,*)' lowest CSF states'
write(*,*)' eV nm excitation i->a eV'
do i=1,min(nex,25)
io=iconf(i,1)
iv=iconf(i,2)
q1(1:ncent)=qij(1:ncent,io)
call ssymv('l',ncent,1.0e0,gamj,ncent,q1,1,0.0,q2,1)
jii=sdot(ncent,q1,1,q2,1)
k=iv-no
q1(1:ncent)=qab(1:ncent,k)
ej=sdot(ncent,q1,1,q2,1)
call ssymv('l',ncent,1.0e0,gamj,ncent,q1,1,0.0,q2,1)
jaa=sdot(ncent,q1,1,q2,1)
l=nv*(io-1)+k
q1(1:ncent)=pia(1:ncent,l)
q2(1:ncent)=qia(1:ncent,l)
ek=sdot(ncent,q1,1,q2,1)
! de is now the Kia shift
de=0
loc=ej/sqrt(jii*jaa) ! locality
if(dokshift) call kshift_to_ediag(de,ek)
write(*,14) i,27.211*ed(i),
. 1.d+7/(ed(i)*2.19474625d+5),iconf(i,1:2),
. 27.211*(epsi(iv)-epsi(io)),27.211*ej,27.211*ek,27.211*de,loc
enddo
14 format(i5,f6.2,f8.1, 5x,i4,' ->',i4,5x,'gap,J,K:',3f8.3,
. 3x,'Kshft:',f8.3,2x,'locality:',f6.3,E12.5)
deallocate(qij,qab)
ihilf=no*(no+1)/2
allocate(qij(ncent,ihilf),stat=ierr)
if(ierr.ne.0) stop 'error in qij allocation'
qij=0.0
ij=0
!$omp parallel private(i,j,ij,q2)
!$omp do
do i=1,no
do j=1,i
ij=lin(i,j)
call lo12pop(i,j,ncent,nao,iaoat,clow,q2)
qij(1:ncent,ij)=q2(1:ncent)
enddo
enddo
!$omp end do
!$omp end parallel
allocate(pij(ncent,ihilf), stat=ierr)
if(ierr.ne.0)stop 'allocation failed for (ij| intermediate'
pij=0.0
call ssymm('l','l',ncent,ihilf,1.0,gamj,ncent,qij,ncent,0.0
. ,pij,ncent)
q2=0.0
ihilf=nv*(nv+1)/2
allocate(qab(ncent,ihilf),stat=ierr)
if(ierr.ne.0) stop 'error in qab allocation'
ij=0
!$omp parallel private(i,j,l,k,ij,q2)
!$omp do
do i=no+1,moci
do j=no+1,i
k=i-no
l=j-no
ij=lin(k,l)
call lo12pop(i,j,ncent,nao,iaoat,clow,q2)
qab(1:ncent,ij)=q2(1:ncent)
enddo
enddo
!$omp end do
!$omp end parallel
deallocate(clow) ! orthogonalized MO coefficients not needed any more
! call cpu_time(hilf)
! write(*,*) 'time elapsed:',hilf-time
write(*,*)
write(*,*)'selecting CSF ...'
deallocate(q1,q2)
call ptselect(nex,ncent,no,nv,nexpt,maxconf,iconf,kconf,
. ak,ax,ed,edpt,pia,qia,pij,qab,thrp,new)
deallocate(edpt,kconf)
c nroot at this point is the number of primary CSF. The
c number of roots in the range 0-thr (as desired) is not
c known but will be determined by the diag routine.
nroot=nex
write(*,*)new,'CSF included by PT.'
nci=nex+new
write(*,*)nci,'CSF in total.'
! call cpu_time(hilf)
! write(*,*) 'time elapsed:',hilf-time
if(rpachk) then
**************************
c Obtional RPA procedure *
**************************
write(*,*) 'sTD-DFT procedure...'
write(*,*) 'setting up A+B and A-B matrices'
c allocate A+B and A-B in packed form
allocate( apb(nci*(nci+1)/2),ambsqr(nci*(nci+1)/2),
. stat=ierr )
if(ierr.ne.0)stop 'allocation failed for A+B or A-B'
call rrpamat(nci,ncent,no,nv,maxconf,iconf,ak,ax,ed,pia
. ,qia,pij,qab,apb,ambsqr)
*****************************
c Linear Response functions *
*****************************
if(optrota)then
call cpu_time(start_time)
allocate( amb(nci*(nci+1)/2), stat=ierr )
if(ierr.ne.0)stop 'allocation failed for A-B'
open(unit=53,file='amb',form='unformatted',status='old')
read(53) amb
close(53,status='delete')
if(velo_OR==.false.)call optrot(nci,apb,amb,iconf,maxconf,
.xl,yl,zl,moci,no,nv,xm,ym,zm,xmolw)
if(velo_OR==.true.)call optrot_velo(nci,apb,amb,iconf,maxconf,
.xv,yv,zv,moci,no,nv,xm,ym,zm,xmolw)
call cpu_time(end_time)
print '("Opt. Rot. Time = ",f12.2," minutes.")'
. ,(end_time-start_time)/60.0
if(nto)then
nnto=num_freq
allocate(uci(nci,nnto))
write(*,*)
write(*,*)'====================================================
.=================='
write(*,*)' Welcome in print NROs
. program'
write(*,*)'====================================================
.=================='
write(*,*)
Do i=1,3
if(i==1)write(*,*)'X axis'
if(i==2)write(*,*)'Y axis'
if(i==3)write(*,*)'Z axis'
Do ii=1,nnto
write(dummy,'(i1,a,i0)')i,'-',ii
open(unit=14,file=dummy)
read(14,*)uci(:,ii)
close(14,status='delete')
enddo
call print_nto_resp_new(uci,ca,moci,nci,nnto,nao,iconf,maxconf,
.no,nv,i,xm,ym,zm,.true.)
enddo
endif
print '("sTD-DFT Time = ",f12.2," minutes.")'
. ,(end_time-stda_time)/60.0
CALL EXIT(STATUS)
endif
if(resp) then
if(triplet) stop 'not available'
call cpu_time(start_time)
allocate( amb(nci*(nci+1)/2), stat=ierr )
if(ierr.ne.0)stop 'allocation failed for A-B'
open(unit=53,file='amb',form='unformatted',status='old')
read(53) amb
close(53,status='delete')
call lresp1(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci,
. no,nv)
call cpu_time(end_time)
print '("Lresp Time = ",f12.2," minutes.")'
. ,(end_time-start_time)/60.0
! call lresp1_noinv(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci,
! . no,nv)
!
! call cpu_time(end_time)
! print '("Lresp Time = ",f12.2," minutes.")'
! . ,(end_time-start_time)/60.0
print '("sTD-DFT Time = ",f12.2," minutes.")'
. ,(end_time-stda_time)/60.0
CALL EXIT(STATUS)
endif
if(aresp) then
if(triplet) stop 'not available'
call cpu_time(start_time)
allocate( amb(nci*(nci+1)/2), stat=ierr )
if(ierr.ne.0)stop 'allocation failed for A-B'
open(unit=53,file='amb',form='unformatted',status='old')
read(53) amb
close(53,status='delete')
call lresp(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci,
. no,nv)
call cpu_time(end_time)
print '("Lresp Time = ",f12.2," minutes.")'
. ,(end_time-start_time)/60.0
if(nto)then
nnto=num_freq+1
allocate(uci(nci,nnto))
write(*,*)
write(*,*)'====================================================
.=================='
write(*,*)' Welcome in print NROs
. program'
write(*,*)'====================================================
.=================='
write(*,*)
Do i=1,3
if(i==1)write(*,*)'X axis'
if(i==2)write(*,*)'Y axis'
if(i==3)write(*,*)'Z axis'
Do ii=1,nnto
write(dummy,'(i1,a,i0)')i,'-',ii
open(unit=14,file=dummy)
read(14,*)uci(:,ii)
close(14,status='delete')
enddo
call print_nto_resp(uci,ca,moci,nci,nnto,nao,iconf,maxconf,no,nv,i
.,xl,yl,zl,.false.)
enddo
endif
! call lresp_noinv(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci,
! . no,nv)
! call lresp_noinv1(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci,
! . no,nv)
!
! call cpu_time(end_time)
! print '("Lresp Time = ",f12.2," minutes.")'
! . ,(end_time-start_time)/60.0
print '("sTD-DFT Time = ",f12.2," minutes.")'
. ,(end_time-stda_time)/60.0
CALL EXIT(STATUS)
endif
c big arrays not needed anymore
deallocate(pij,qab,pia,ed)
if(.not.printexciton)deallocate(qia)
! call prmat4(6,ambsqr,nci,0,'A-B^0.5')
************************************************************************************
! if eigenvectors in TM format wanted for GGAs, this is done here (not so nice)
************************************************************************************
ggavec=.false.
if (ax.eq.0.0d0.and.eigvec) then
open(unit=39,file='TmPvEcInFo',status='replace')
! print to temporary file
if(triplet) then
write(39,*) 1
else
write(39,*) 0
endif
write(39,*) nvec,nmo,jhomo
do i=1,nmo
write(39,*) vecchk(i)
enddo
do i=1,nci
write(39,*) iconf(i,1),iconf(i,2)
enddo
close(39)
ggavec=.true.
eigvec=.false.
endif
************************************************************************************
allocate( eci(nci) ,stat=ierr)
if(ierr.ne.0)stop 'allocation failed for eigenvalue vector'
allocate(hci(nci,nci),uci(nci,nci),stat=ierr)
if(ierr.ne.0)stop 'allocation failed for eigenvector matrix'
c call sRPA routine (solve RPA problem)
c uci is now X, hci is Y
call srpapack(nci,thr,ambsqr,apb,eci,uci,hci,info,ggavec)
if(info.lt.1) stop 'internal error in diag'
nroot=info
info=0
! if(resp)then
!
! call pol_sos(nroot,nci,eci,uci,hci,xl,yl,zl,moci,
! .maxconf,iconf,ak)
!
!
! endif
*****************************
c Lin. Response func. 2PA *
*****************************
if(TPA)then
if(triplet) stop 'not available'
call cpu_time(start_time)
allocate( amb(nci*(nci+1)/2), stat=ierr )
if(ierr.ne.0)stop 'allocation failed for A-B'
open(unit=53,file='amb',form='unformatted',status='old')
read(53) amb
close(53)
call lresp_2PA_SP(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci,
. no,nv,eci,uci,hci,nroot)
call cpu_time(end_time)
print '("Lresp Time = ",f12.2," minutes.")'
. ,(end_time-start_time)/60.0
! call lresp_2PA_noinv(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci,
! . no,nv,eci,uci,hci,nroot)
!
! call cpu_time(end_time)
! print '("Lresp Time = ",f12.2," minutes.")'
! . ,(end_time-start_time)/60.0
print '("sTD-DFT Time = ",f12.2," minutes.")'
. ,(end_time-stda_time)/60.0
write(*,*)
CALL EXIT(0) !important because vectors are not normalized the same way
endif
deallocate(apb,ambsqr)
!********************************************************************************
open(unit=53,file='amb',form='unformatted',status='old')
close(53,status='delete')
else
deallocate(gamj,qij)
!********************************************************************************
cccccccccccccccccccccccccc
c standard TDA procedure c
cccccccccccccccccccccccccc
!********************************************************************************
! construct ( 0.5 * B ) for X trafo (velocity correction) and print to file *
!********************************************************************************
if(velcorr) then
call rtdacorr(nci,ncent,no,nv,maxconf,iconf,ak,ax,ed
. ,pia,qia,pij,qab)
endif
!********************************************************************************
allocate( hci(nci,nci), stat=ierr )
if(ierr.ne.0)stop 'allocation failed for TDA matrix'
write(*,*)'calculating TDA matrix ...'
call rtdamat(nci,ncent,no,nv,maxconf,iconf,ak,ax,ed,pia
. ,qia,pij,qab,hci)
! call prmat4(6,hci,nci,nci,'A-Matrix')
!********************************************************************************
c big arrays not needed anymore
deallocate(pij,qab,pia,ed)
if(.not.printexciton)deallocate(qia)
write(*,*)'diagonalizing ...'
write(*,'('' estimated time (min) '',f8.2)')
. float(nci)**2*float(nroot)/8.d+8/60.
c if LAPACK does not work
c allocate(eci(nci),uci(nci,nroot),
c . stat=ierr)
c call sHQRII(hci,nci,nroot,eci,uci)
c faster by a factor of 2-3
lwork =26*nci
liwork=10*nci
c we allocate uci with nci (and not with nroot) as save
c choice (other values gave segfaults)
nroot=min(nci,int(1.5*nroot))
allocate(eci(nci),uci(nci,nci),work(lwork),
. iwork(liwork),isuppz(nci))
if(ierr.ne.0)stop 'allocation failed for TDA matrix diag'
vl=0
vu=thr
call ssyevr('V','V','U',nci,hci,nci,vl,vu,il,iu,1.e-6,
. nfound,eci,uci,nci,isuppz,
. work,lwork,iwork,liwork,info)
nroot=nfound
if(nfound.lt.1) stop 'internal error in diag'
c call prmat4(6,uci,nci,nci,'uci')
!! internal check for orthonormality
! hci=0.0
! call sgemm('T','n',nci,nroot,nci,1.0,uci,nci,uci,nci,0.0,
! . hci,nci)
! do i=1,min(12,nroot)
! write(*,'(12f10.6)') (hci(j,i),j=1,min(12,nroot))
! enddo
! write(*,*)
! do i=max(1,nroot-11),nroot