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stda-rw_dual.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/>.
!
!! ------------------------------------------------------------------------
! adapted by Marc de Wegifosse 2018-2019
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_rw_dual(ncent,nmo,nao,xyz,c,eps,occ,iaoat,thr,
. thrp,ax,alphak,betaj,fthr,nvec,ipat,ipao,nprims)
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
integer :: nocc
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(:),q3(:)
real*4 sdot, integral
!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
c dual method extra parameters
real*8 thresh(2),sum_mo
integer num_atoms,nprims,ipat(nprims),ipao(nprims),n_MO(2)
integer,allocatable :: atom_list(:),mocc_1(:),mocc_2(:)
logical,allocatable :: mo_list(:)
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
If(Xcore)then
do i=1,nmo
if(occ(i).gt.1.990d0.and.i.le.Ecore/2)moci=moci+1
if(occ(i).lt.0.010d0.and.eps(i).lt.vthr)moci=moci+1
enddo
else
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
endif
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
write(*,*)'MOs in TDA : ', moci
if(Xcore)then
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.i.le.Ecore/2)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.i.le.Ecore/2)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
else
! 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
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
nocc=0
do i=1,nmo
nocc=nocc+idint(occ(i))
enddo
nocc=nocc/2
open(unit=31,file='xlint',form='unformatted',status='old')
read(31) help
! dipole(1)=0.0
! do i=1, ncent
! dipole(1)=dipole(1)+xyz(1,i)*xyz(4,i)
! enddo
! do k=1,nocc
! Do i=1,nao
! jwrk=(k-1)*nao+i
! do j=1,nao
! iwrk=(k-1)*nao+j
! dipole(1)=dipole(1)+2.0*c(jwrk)*c(iwrk)*help(lin(i,j))
! enddo
! enddo
! enddo
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
! dipole(2)=0.0
! do i=1, ncent
! dipole(2)=dipole(2)+xyz(2,i)*xyz(4,i)
! enddo
! do k=1,nocc
! Do i=1,nao
! jwrk=(k-1)*nao+i
! do j=1,nao
! iwrk=(k-1)*nao+j
! dipole(2)=dipole(2)+2.0*c(jwrk)*c(iwrk)*help(lin(i,j))
! enddo
! enddo
! enddo
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
! dipole(3)=0.0
! do i=1, ncent
! dipole(3)=dipole(3)+xyz(3,i)*xyz(4,i)
! enddo
! do k=1,nocc
! Do i=1,nao
! jwrk=(k-1)*nao+i
! do j=1,nao
! iwrk=(k-1)*nao+j
! dipole(3)=dipole(3)+2.0*c(jwrk)*c(iwrk)*help(lin(i,j))
! enddo
! enddo
! enddo
call onetri(1,help,dum,scr,ca,nao,moci)
call shrink(moci,dum,zl)
close(33,status='delete')
! write(*,*)
! write(*,*)'Dipole moment (au)'
! write(*,*)' X Y Z '
! write(*,'(3f9.4,'' total : '',f8.3)')
! . dipole(1), dipole(2), dipole(3),
! .dsqrt(dipole(1)**2.0+dipole(2)**2.0+dipole(3)**2.0)
! write(*,*)
! write(*,*)'Dipole moment (Debye)'
! write(*,*)' X Y Z '
! write(*,'(3f9.4,'' total : '',f8.3)')
! . dipole(1)*2.5418, dipole(2)*2.5418, dipole(3)*2.5418,
! .dsqrt(dipole(1)**2.0+dipole(2)**2.0+dipole(3)**2.0)*2.5418
write(*,*)
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)
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
!
! write transition charges on disc
!
write(*,*)'write transition charges on disc'
open(unit=70,file='qii',form='unformatted',status='replace')
! open(unit=71,file='qij',form='unformatted',status='replace')
open(unit=710,file='pij',form='unformatted',status='replace')
allocate(q1(ncent),q2(ncent),qij(ncent,no*(no+1)/2))
q1=0.0
q2=0.0
Do i=1, no
Do j=1, i-1
call lo12pop(i,j,ncent,nao,iaoat,clow,q1)
! write(71)q1
qij(1:ncent,lin(i,j))=q1(1:ncent)
enddo
call lo12pop(i,i,ncent,nao,iaoat,clow,q1)
write(70)q1
qij(1:ncent,lin(i,i))=q1(1:ncent)
q2(1:ncent)=q2(1:ncent)+q1(1:ncent)
enddo
close(70)
! close(71)
allocate(pij(ncent,no*(no+1)/2))
call ssymm('l','l',ncent,no*(no+1)/2,1.0,gamj,ncent,qij,ncent,0.0
. ,pij,ncent)
deallocate(qij)
Do i=1, no*(no+1)/2
write(710)pij(1:ncent,i)
enddo
deallocate(pij)
close(710)
open(unit=72,file='qaa',form='unformatted',status='replace')
open(unit=73,file='qab',form='unformatted',status='replace')
Do i=no+1, moci
Do j=no+1, i-1
call lo12pop(i,j,ncent,nao,iaoat,clow,q1)
write(73)q1
enddo
call lo12pop(i,i,ncent,nao,iaoat,clow,q1)
write(72)q1
enddo
close(72)
close(73)
open(unit=74,file='qia',form='unformatted',status='replace')
open(unit=740,file='pia',form='unformatted',status='replace')
allocate(qia(ncent,no*nv))
Do i=1, no
Do j=no+1, moci
call lo12pop(i,j,ncent,nao,iaoat,clow,q1)
write(74)q1
ij=(i-1)*nv+j-no
qia(1:ncent,ij)=q1(1:ncent)
enddo
enddo
close(74)
allocate(pia(ncent,no*nv))
pia=0.0
call ssymm('l','l',ncent,no*nv,1.0,gamk,ncent,qia,ncent,0.0
. ,pia,ncent)
Do i=1, no*nv
write(740)pia(1:ncent,i)
enddo
close(740)
write(*,'(/'' SCF atom population (using active MOs):'')')
write(*,'(10F7.3)')q2(1:ncent)*2.0
write(*,*)
write(*,'('' # electrons in TDA:'',F8.3)') 2.0*sum(q2(1:ncent))
write(*,*)
open(unit=70,file='qii',form='unformatted',status='old')
open(unit=72,file='qaa',form='unformatted',status='old')
allocate(qij(ncent,no),qab(ncent,nv))
Do i=1, no
read(70)qij(1:ncent,i)
enddo
Do i=1, nv
read(72)qab(1:ncent,i)
enddo
close(70)
close(72)
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)
allocate(q3(1:ncent))
c DUAL parameter selection threshold
write(*,*)'***Dual thresholds Method***'
write(*,*)
open(unit=15,file='dual',form='formatted',status='old')
thresh(1)=thr*27.211385050d0
read(15,*)thresh(2)
read(15,*)num_atoms
allocate(atom_list(1:num_atoms))
Do i=1,num_atoms
read(15,*)atom_list(i)
enddo
write(*,'(a,f6.2,a)') 'Atoms in the chromophore considered with
.a threshold of ',thresh(1),' eV'
write(*,*) atom_list(:)
write(*,'(a,f6.2,a)') 'The rest uses a threshold of ',
. thresh(2),' eV'
c Identify important occupied MOs for the atom list
allocate(mo_list(no))
n_MO=0
Do i=1,no
sum_mo=0.0
Do k=1,nprims
Do j=1,num_atoms
if(ipat(k)==atom_list(j))then
if(k==1.or.ipao(k)/=ipao(k-1))then
sum_mo=sum_mo+clow(ipao(k)+(i-1)*nao)**2.0
endif
endif
enddo
enddo
!write(*,*)i,sum_mo
if(sum_mo>0.1)then
mo_list(i)=.true.
n_MO(1)=n_MO(1)+1
else
mo_list(i)=.false.
n_MO(2)=n_MO(2)+1
endif
!write(*,*)mo_list(i)
enddo
if(XsTD.eqv..false.)deallocate(clow)
allocate(mocc_1(n_MO(1)),mocc_2(n_MO(2)))
j=1
k=1
Do i=1,no
if(mo_list(i).eqv..true.)then
mocc_1(j)=i
j=j+1
else
mocc_2(k)=i
k=k+1
endif
enddo
!write(*,*)mocc_1
!write(*,*)mocc_2
write(*,'(a,f6.2,a,i7)')' num. of occ. MOs with a
. threshold of',thresh(1),' eV :',n_MO(1)
write(*,'(a,f6.2,a,i7)')' num. of occ. MOs with a
. threshold of',thresh(2),' eV :',n_MO(2)
thresh=thresh/27.211385050d0
c determine singles which are lower than thr
k=0
j=0
!First threshold
write(*,*)' First threshold '
do io=1,n_MO(1) ! occ loop
q1(1:ncent)=qij(1:ncent,mocc_1(io)) !qii
do iv=no+1,moci ! virt loop
de=epsi(iv)-epsi(mocc_1(io))
q2(1:ncent)=qab(1:ncent,iv-no) !qaa
ej=dble(uci(iv-no,mocc_1(io)))
de=de-ej
i=nv*(mocc_1(io)-1)+iv-no
q2(1:ncent)=pia(1:ncent,i)
q3(1:ncent)=qia(1:ncent,i) !qia
ek=sdot(ncent,q2,1,q3,1)
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.thresh(1))then
k=k+1
iconf(k,1)=mocc_1(io)
iconf(k,2)=iv
ed(k)=de
endif
c for PT
if(de.gt.thresh(1).and.de.lt.fthr)then ! needs to be on if fthr is specified
j=j+1
kconf(j,1)=mocc_1(io)
kconf(j,2)=iv
edpt(j)=de
endif
enddo ! virt loop
enddo ! occ loop
nci=nex
nex=k
nexpt=j
write(*,*)
write(*,*)nex,'CSF included by energy with 1st threshold'
write(*,*)nexpt,'considered in PT2.'
!Second threshold
write(*,*)
write(*,*)' Second threshold '
write(*,*)
! Because MOs were included by the first threshold below vthr, we need to restrain this range
! for the lower threshold. Thus, fthr is limited now to a resonable value:
fthr=((1.+0.8*ax)*thresh(2))*2.0 ! The orbital energy window with the second threshold.
write(*,'(2x,a,f6.2,a)')'Limiting the range for PT2 to ',
.fthr*27.211385050d0,' eV'
do io=1,n_MO(2) ! occ loop
q1(1:ncent)=qij(1:ncent,mocc_2(io)) !qii
do iv=no+1,moci ! virt loop
de=epsi(iv)-epsi(mocc_2(io))
q2(1:ncent)=qab(1:ncent,iv-no) !qaa
ej=dble(uci(iv-no,mocc_2(io)))
de=de-ej
i=nv*(mocc_2(io)-1)+iv-no
q2(1:ncent)=pia(1:ncent,i)
q3(1:ncent)=qia(1:ncent,i) !qia
ek=sdot(ncent,q2,1,q3,1)
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.thresh(2))then
k=k+1
iconf(k,1)=mocc_2(io)
iconf(k,2)=iv
ed(k)=de
endif
c for PT
if(de.gt.thresh(2).and.de.lt.fthr)then ! needs to be on if fthr is specified
j=j+1
kconf(j,1)=mocc_2(io)
kconf(j,2)=iv
edpt(j)=de
endif
enddo ! virt loop
enddo ! occ loop
deallocate(qij,qab,qia,pia,uci)
nci=nex
nex=k
nexpt=j
write(*,*)
write(*,*)nex,'CSF included by energy with both thresholds.'
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'
j=max(1,no-10)
do i=j,no
write(*,'(i4,F10.3,F8.1)') i,epsi(i)*27.21139
enddo
write(*,*)
j=min(moci,no+11)
do i=no+1,j
write(*,'(i4,F10.3,F8.1)') i,epsi(i)*27.21139
enddo
open(unit=70,file='qii',form='unformatted',status='old')
open(unit=72,file='qaa',form='unformatted',status='old')
open(unit=74,file='qia',form='unformatted',status='old')
allocate(qij(ncent,no),qab(ncent,nv),qia(ncent,no*nv))
Do i=1, no
read(70)qij(1:ncent,i)
enddo
Do i=1, nv
read(72)qab(1:ncent,i)
enddo
Do i=1, no
Do j=no+1, moci
ij=(i-1)*nv+j-no
read(74)qia(1:ncent,ij)
enddo
enddo
close(70,status='delete')
close(72)
close(74)
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)
jii=integral(q1,q1,gamj,ncent)
k=iv-no
q2(1:ncent)=qab(1:ncent,k)
ej=integral(q1,q2,gamj,ncent)
jaa=integral(q2,q2,gamj,ncent)
l=nv*(io-1)+k
q1(1:ncent)=qia(1:ncent,l)
ek=integral(q1,q1,gamk,ncent)
! 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
deallocate(q1,q2,q3,qij,qab,qia)
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)
! call cpu_time(hilf)
! write(*,*) 'time elapsed:',hilf-time
write(*,*)
write(*,*)'selecting CSF ...'
if(pt_off)then
deallocate(edpt,kconf)
nroot=nex
nci=nex
write(*,*)nci,'CSF in total.'
else
call ptselect_rw(nex,ncent,no,nv,nexpt,maxconf,iconf,kconf,
. ak,ax,ed,edpt,gamj,gamk,thrp,new,moci)
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.'
endif
! 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'
if(ierr.ne.0)stop 'allocation failed for A+B or A-B'
if(XsTD)then
if(RSH_flag)then
if(RSH_sub)then
call xstd_rpamat_RSH2(nci,ncent,no,nv,maxconf,iconf,
.ak,ax,ed,apb,ambsqr,alphak,betaj,xyz,nao,moci,clow,alphak,betaj,
.epsi)
else
call xstd_rpamat_RSH(nci,ncent,no,nv,maxconf,iconf,
.ak,ax,ed,apb,ambsqr,alphak,betaj,xyz,nao,moci,clow,alphak,betaj,
.epsi)
endif
else
call xstd_rpamat(nci,ncent,no,nv,maxconf,iconf,
.ak,ax,ed,apb,ambsqr,alphak,betaj,xyz,nao,moci,clow,alphak,betaj,
.epsi)
endif
deallocate(clow)
else
call rrpamat_rw(nci,ncent,no,nv,maxconf,iconf,ak,ax,ed,gamj
. ,gamk,apb,ambsqr,moci)
endif
*****************************
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.eqv..false.)call optrot(nci,apb,amb,iconf,maxconf,
.xl,yl,zl,moci,no,nv,xm,ym,zm,xmolw)
if(velo_OR.eqv..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(*,*)'====================================================