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https://github.com/pfloos/quack
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234 lines
7.1 KiB
Fortran
234 lines
7.1 KiB
Fortran
subroutine GHF_search(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nBas2,nC,nO,nV,nR,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EHF,e,c,P)
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! Search for GHF solutions
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implicit none
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include 'parameters.h'
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integer,intent(in) :: maxSCF
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integer,intent(in) :: max_diis
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integer,intent(in) :: guess_type
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double precision,intent(in) :: thresh
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double precision,intent(inout):: mix
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double precision,intent(in) :: level_shift
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integer,intent(in) :: nBas
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integer,intent(in) :: nBas2
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nNuc
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double precision,intent(in) :: ZNuc(nNuc)
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double precision,intent(in) :: rNuc(nNuc,ncart)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: T(nBas,nBas)
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double precision,intent(in) :: V(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: X(nBas,nBas)
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double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
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! Local variables
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double precision :: start_HF ,end_HF ,t_HF
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double precision :: start_stab ,end_stab ,t_stab
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double precision :: start_AOtoMO ,end_AOtoMO ,t_AOtoMO
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logical :: unstab
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integer :: guess
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double precision,allocatable :: ERI_MO(:,:,:,:)
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double precision,allocatable :: ERI_tmp(:,:,:,:)
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double precision,allocatable :: Ca(:,:),Cb(:,:)
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integer :: nS
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integer,parameter :: maxS = 20
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integer :: ia,i,a,mu
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integer :: ispin
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double precision,allocatable :: Aph(:,:)
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double precision,allocatable :: Bph(:,:)
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double precision,allocatable :: AB(:,:)
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double precision,allocatable :: Om(:)
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double precision,allocatable :: R(:,:)
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double precision,allocatable :: ExpR(:,:)
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integer :: eig
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double precision :: kick,step
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! Output variables
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double precision,intent(out) :: EHF
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double precision,intent(out) :: e(nBas2)
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double precision,intent(inout):: c(nBas2,nBas2)
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double precision,intent(out) :: P(nBas2,nBas2)
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! Memory allocation
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write(*,*)
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write(*,*) '****************************'
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write(*,*) '* Search for GHF solutions *'
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write(*,*) '****************************'
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write(*,*)
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!-------------------!
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! Memory allocation !
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!-------------------!
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nS = (nO - nC)*(nV - nR)
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allocate(ERI_MO(nBas2,nBas2,nBas2,nBas2),Aph(nS,nS),Bph(nS,nS),AB(nS,nS),Om(nS), &
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R(nBas2,nBas2),ExpR(nBas2,nBas2))
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!------------------!
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! Search algorithm !
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!------------------!
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unstab = .true.
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guess = 0
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mix = 0d0
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do while(unstab)
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!---------------------!
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! Hartree-Fock module !
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!---------------------!
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call wall_time(start_HF)
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call GHF(.false.,maxSCF,thresh,max_diis,guess,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nBas2,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EHF,e,c,P)
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call wall_time(end_HF)
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t_HF = end_HF - start_HF
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GHF = ',t_HF,' seconds'
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write(*,*)
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!----------------------------------!
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! AO to MO integral transformation !
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!----------------------------------!
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call wall_time(start_AOtoMO)
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write(*,*)
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write(*,*) 'AO to MO transformation... Please be patient'
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write(*,*)
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allocate(Ca(nBas,nBas2),Cb(nBas,nBas2),ERI_tmp(nBas2,nBas2,nBas2,nBas2))
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Ca(:,:) = c(1:nBas,1:nBas2)
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Cb(:,:) = c(nBas+1:nBas2,1:nBas2)
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! 4-index transform
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call AOtoMO_ERI_GHF(nBas,nBas2,Ca,Ca,Ca,Ca,ERI_AO,ERI_tmp)
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ERI_MO(:,:,:,:) = ERI_tmp(:,:,:,:)
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call AOtoMO_ERI_GHF(nBas,nBas2,Ca,Cb,Ca,Cb,ERI_AO,ERI_tmp)
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ERI_MO(:,:,:,:) = ERI_MO(:,:,:,:) + ERI_tmp(:,:,:,:)
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call AOtoMO_ERI_GHF(nBas,nBas2,Cb,Ca,Cb,Ca,ERI_AO,ERI_tmp)
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ERI_MO(:,:,:,:) = ERI_MO(:,:,:,:) + ERI_tmp(:,:,:,:)
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call AOtoMO_ERI_GHF(nBas,nBas2,Cb,Cb,Cb,Cb,ERI_AO,ERI_tmp)
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ERI_MO(:,:,:,:) = ERI_MO(:,:,:,:) + ERI_tmp(:,:,:,:)
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deallocate(Ca,Cb,ERI_tmp)
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call wall_time(end_AOtoMO)
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t_AOtoMO = end_AOtoMO - start_AOtoMO
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for AO to MO transformation = ',t_AOtoMO,' seconds'
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write(*,*)
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!-------------------------------------------------------------!
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! Stability analysis: Real GHF -> Real GHF
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!-------------------------------------------------------------!
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ispin = 3
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call phLR_A(ispin,.false.,nBas2,nC,nO,nV,nR,nS,1d0,e,ERI_MO,Aph)
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call phLR_B(ispin,.false.,nBas2,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
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AB(:,:) = Aph(:,:) + Bph(:,:)
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call diagonalize_matrix(nS,AB,Om)
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Om(:) = 2d0*Om(:)
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write(*,*)'-------------------------------------------------------------'
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write(*,*)'| Stability analysis: Real GHF -> Real GHF |'
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write(*,*)'-------------------------------------------------------------'
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write(*,'(1X,A1,1X,A5,1X,A1,1X,A23,1X,A1,1X,A23,1X,A1,1X)') &
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'|','State','|',' Excitation energy (au) ','|',' Excitation energy (eV) ','|'
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write(*,*)'-------------------------------------------------------------'
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do ia=1,min(nS,maxS)
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write(*,'(1X,A1,1X,I5,1X,A1,1X,F23.6,1X,A1,1X,F23.6,1X,A1,1X)') &
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'|',ia,'|',Om(ia),'|',Om(ia)*HaToeV,'|'
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enddo
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write(*,*)'-------------------------------------------------------------'
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if(minval(Om(:)) < 0d0) then
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write(*,'(1X,A40,1X)') 'Too bad, GHF solution is unstable!'
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write(*,'(1X,A40,1X,F15.10,A3)') 'Largest negative eigenvalue:',Om(1),' au'
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write(*,'(1X,A40,1X,F15.10,A3)') 'E(GHF) = ',ENuc + EHF,' au'
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write(*,*)
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write(*,'(1X,A40,1X,A10)') 'Which one would you like to follow?','[Exit:0]'
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read(*,*) eig
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if(eig < 0 .or. eig > nS) then
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write(*,'(1X,A40,1X,A10)') 'Invalid option...','Stop...'
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write(*,*)
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stop
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end if
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if(eig == 0) return
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step = 1d0
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! do mu=1,nBas2
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! ia = 0
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! do i=nC+1,nO
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! kick = 0d0
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! do a=nO+1,nBas2-nR
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! ia = ia + 1
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! kick = kick + AB(ia,eig)*c(mu,a)
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! end do
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! c(mu,i) = c(mu,i) + step*kick
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! end do
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! end do
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R(:,:) = 0d0
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ia = 0
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do i=nC+1,nO
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do a=nO+1,nBas2-nR
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ia = ia + 1
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R(a,i) = +AB(ia,eig)
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R(i,a) = -AB(ia,eig)
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end do
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end do
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call matrix_exponential(nBas2,R,ExpR)
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c = matmul(c,ExpR)
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! call matout(nBas2,nBas2,matmul(transpose(ExpR),ExpR))
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else
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write(*,'(1X,A40,1X)') 'Well done, GHF solution is stable!'
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write(*,'(1X,A40,1X,F15.10,A3)') 'Smallest eigenvalue: ',Om(1),' au'
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write(*,'(1X,A40,1X,F15.10,A3)') 'E(GHF) = ',ENuc + EHF,' au'
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unstab = .false.
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end if
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write(*,*)'-------------------------------------------------------------'
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write(*,*)
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!---------------!
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! End of Search !
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!---------------!
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end do
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end subroutine
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