mirror of https://github.com/pfloos/quack
GHF search
This commit is contained in:
parent
67abf13740
commit
7847710059
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@ -1,5 +1,5 @@
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# RHF UHF GHF ROHF
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T F F F
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F T F F
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# MP2 MP3
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F F
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# CCD pCCD DCD CCSD CCSD(T)
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@ -1,5 +1,5 @@
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# HF: maxSCF thresh DIIS guess mix shift stab search
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1000 0.0000001 5 1 0.0 0.0 F T
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1000 0.00001 5 3 0.0 0.0 F T
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# MP: reg
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F
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# CC: maxSCF thresh DIIS
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@ -66,7 +66,7 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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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(out) :: C(nBas2,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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! Hello world
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@ -0,0 +1,210 @@
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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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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(nBas)
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double precision,intent(inout):: c(nBas,nBas)
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double precision,intent(out) :: P(nBas,nBas)
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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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!------------------!
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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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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(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_integral_transform_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_integral_transform_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_integral_transform_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_integral_transform_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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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.,nBas,nC,nO,nV,nR,nS,1d0,e,ERI_MO,Aph)
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call phLR_B(ispin,.false.,nBas,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(:) = 0.5d0*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(*,*)
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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,nBas
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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,nBas-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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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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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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@ -1,7 +1,7 @@
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subroutine RHF_search(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nC,nO,nV,nR,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EHF,e,c,P)
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! Restricted branch of QuAcK
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! Search for RHF solutions
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implicit none
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include 'parameters.h'
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@ -48,7 +48,6 @@ subroutine RHF_search(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
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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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integer :: eig
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double precision :: kick,step
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@ -73,7 +72,7 @@ subroutine RHF_search(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
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!-------------------!
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nS = (nO - nC)*(nV - nR)
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allocate(ERI_MO(nBas,nBas,nBas,nBas),Aph(nS,nS),Bph(nS,nS),AB(nS,nS),Om(nS),R(nBas,nBas))
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allocate(ERI_MO(nBas,nBas,nBas,nBas),Aph(nS,nS),Bph(nS,nS),AB(nS,nS),Om(nS))
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!------------------!
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! Search algorithm !
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@ -143,9 +142,17 @@ subroutine RHF_search(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
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write(*,'(1X,A40,1X)') 'Too bad, RHF 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(*,*)
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write(*,'(1X,A40,1X)') 'Which one would you like to follow?'
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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,nBas
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@ -171,6 +178,9 @@ subroutine RHF_search(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
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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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@ -59,7 +59,7 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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double precision,intent(out) :: EHF
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double precision,intent(out) :: e(nBas,nspin)
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double precision,intent(out) :: c(nBas,nBas,nspin)
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double precision,intent(inout):: c(nBas,nBas,nspin)
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double precision,intent(out) :: P(nBas,nBas,nspin)
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! Hello world
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@ -181,7 +181,7 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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! Mix guess for UHF solution in singlet states
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if(nSCF == 1) call mix_guess(nBas,nO,mix,c)
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if(nSCF == 1 .and. mix > 0d0) call mix_guess(nBas,nO,mix,c)
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! Compute density matrix
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@ -0,0 +1,223 @@
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subroutine UHF_search(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nC,nO,nV,nR,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EHF,e,c,P)
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! Search for UHF 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) :: nC(nspin)
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nV(nspin)
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integer,intent(in) :: nR(nspin)
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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_aaaa(:,:,:,:)
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double precision,allocatable :: ERI_aabb(:,:,:,:)
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double precision,allocatable :: ERI_bbbb(:,:,:,:)
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integer :: nS(nspin)
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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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integer :: nS_aa,nS_bb,nS_sc
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double precision,allocatable :: Om_sc(:)
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double precision,allocatable :: A_sc(:,:)
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double precision,allocatable :: B_sc(:,:)
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double precision,allocatable :: AB_sc(:,:)
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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(nBas,nspin)
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double precision,intent(inout):: c(nBas,nBas,nspin)
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double precision,intent(out) :: P(nBas,nBas,nspin)
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! Memory allocation
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write(*,*)
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write(*,*) '****************************'
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write(*,*) '* Search for UHF 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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nS_aa = nS(1)
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nS_bb = nS(2)
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nS_sc = nS_aa + nS_bb
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allocate(ERI_aaaa(nBas,nBas,nBas,nBas),ERI_aabb(nBas,nBas,nBas,nBas),ERI_bbbb(nBas,nBas,nBas,nBas))
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allocate(Om_sc(nS_sc),A_sc(nS_sc,nS_sc),B_sc(nS_sc,nS_sc),AB_sc(nS_sc,nS_sc))
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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 UHF(maxSCF,thresh,max_diis,guess,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EHF,e,c,P)
|
||||
call wall_time(end_HF)
|
||||
|
||||
t_HF = end_HF - start_HF
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for UHF = ',t_HF,' seconds'
|
||||
write(*,*)
|
||||
|
||||
!----------------------------------!
|
||||
! AO to MO integral transformation !
|
||||
!----------------------------------!
|
||||
|
||||
call wall_time(start_AOtoMO)
|
||||
write(*,*)
|
||||
write(*,*) 'AO to MO transformation... Please be patient'
|
||||
write(*,*)
|
||||
|
||||
! 4-index transform for (aa|aa) block
|
||||
call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO,ERI_aaaa)
|
||||
|
||||
! 4-index transform for (aa|bb) block
|
||||
call AOtoMO_integral_transform(1,1,2,2,nBas,c,ERI_AO,ERI_aabb)
|
||||
|
||||
! 4-index transform for (bb|bb) block
|
||||
call AOtoMO_integral_transform(2,2,2,2,nBas,c,ERI_AO,ERI_bbbb)
|
||||
|
||||
call wall_time(end_AOtoMO)
|
||||
|
||||
t_AOtoMO = end_AOtoMO - start_AOtoMO
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for AO to MO transformation = ',t_AOtoMO,' seconds'
|
||||
write(*,*)
|
||||
|
||||
!-------------------------------------------------------------!
|
||||
! Stability analysis: Real UHF -> Real UHF
|
||||
!-------------------------------------------------------------!
|
||||
|
||||
ispin = 1
|
||||
|
||||
call phULR_A(ispin,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,1d0,e,ERI_aaaa,ERI_aabb,ERI_bbbb,A_sc)
|
||||
call phULR_B(ispin,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,1d0,ERI_aaaa,ERI_aabb,ERI_bbbb,B_sc)
|
||||
|
||||
AB_sc(:,:) = A_sc(:,:) + B_sc(:,:)
|
||||
|
||||
call diagonalize_matrix(nS_sc,AB_sc,Om_sc)
|
||||
Om_sc(:) = 0.5d0*Om_sc(:)
|
||||
|
||||
write(*,*)'-------------------------------------------------------------'
|
||||
write(*,*)'| Stability analysis: Real UHF -> Real UHF |'
|
||||
write(*,*)'-------------------------------------------------------------'
|
||||
write(*,'(1X,A1,1X,A5,1X,A1,1X,A23,1X,A1,1X,A23,1X,A1,1X)') &
|
||||
'|','State','|',' Excitation energy (au) ','|',' Excitation energy (eV) ','|'
|
||||
write(*,*)'-------------------------------------------------------------'
|
||||
do ia=1,min(nS_sc,maxS)
|
||||
write(*,'(1X,A1,1X,I5,1X,A1,1X,F23.6,1X,A1,1X,F23.6,1X,A1,1X)') &
|
||||
'|',ia,'|',Om_sc(ia),'|',Om_sc(ia)*HaToeV,'|'
|
||||
enddo
|
||||
write(*,*)'-------------------------------------------------------------'
|
||||
|
||||
if(minval(Om_sc(:)) < 0d0) then
|
||||
|
||||
write(*,'(1X,A40,1X)') 'Too bad, UHF solution is unstable!'
|
||||
write(*,'(1X,A40,1X,F10.6,A3)') 'Largest negative eigenvalue:',Om_sc(1),' au'
|
||||
write(*,*)
|
||||
write(*,'(1X,A40,1X,A10)') 'Which one would you like to follow?','[Exit:0]'
|
||||
read(*,*) eig
|
||||
|
||||
if(eig < 0 .or. eig > nS_sc) then
|
||||
write(*,'(1X,A40,1X,A10)') 'Invalid option...','Stop...'
|
||||
write(*,*)
|
||||
stop
|
||||
end if
|
||||
|
||||
if(eig == 0) return
|
||||
|
||||
step = 1d0
|
||||
|
||||
! Spin-up kick
|
||||
|
||||
do mu=1,nBas
|
||||
ia = 0
|
||||
do i=nC(1)+1,nO(1)
|
||||
kick = 0d0
|
||||
do a=nO(1)+1,nBas-nR(1)
|
||||
ia = ia + 1
|
||||
kick = kick + AB_sc(ia,eig)*c(mu,a,1)
|
||||
end do
|
||||
c(mu,i,1) = c(mu,i,1) + step*kick
|
||||
end do
|
||||
end do
|
||||
|
||||
! Spin-down kick
|
||||
|
||||
do mu=1,nBas
|
||||
ia = nS_aa
|
||||
do i=nC(2)+1,nO(2)
|
||||
kick = 0d0
|
||||
do a=nO(2)+1,nBas-nR(2)
|
||||
ia = ia + 1
|
||||
kick = kick + AB_sc(ia,eig)*c(mu,a,2)
|
||||
end do
|
||||
c(mu,i,2) = c(mu,i,2) + step*kick
|
||||
end do
|
||||
end do
|
||||
|
||||
else
|
||||
|
||||
write(*,'(1X,A40,1X)') 'Well done, UHF solution is stable!'
|
||||
write(*,'(1X,A40,1X,F15.10,A3)') 'Smallest eigenvalue: ',Om_sc(1),' au'
|
||||
|
||||
unstab = .false.
|
||||
|
||||
end if
|
||||
write(*,*)'-------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
!---------------!
|
||||
! End of Search !
|
||||
!---------------!
|
||||
end do
|
||||
|
||||
end subroutine
|
||||
|
|
@ -174,6 +174,19 @@ subroutine GQuAcK(doGHF,dostab,dosearch,doMP2,doMP3,dophRPA,dophRPAx,doppRPA,
|
|||
|
||||
end if
|
||||
|
||||
if(dosearch) then
|
||||
|
||||
call wall_time(start_stab)
|
||||
call GHF_search(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas,nBas2,nC,nO,nV,nR,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EHF,epsHF,cHF,PHF)
|
||||
call wall_time(end_stab)
|
||||
|
||||
t_stab = end_stab - start_stab
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for stability analysis = ',t_stab,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!-----------------------!
|
||||
! Moller-Plesset module !
|
||||
!-----------------------!
|
||||
|
|
|
|||
|
|
@ -201,6 +201,20 @@ subroutine UQuAcK(doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,do
|
|||
|
||||
end if
|
||||
|
||||
if(dosearch) then
|
||||
|
||||
call wall_time(start_stab)
|
||||
call UHF_search(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas,nC,nO,nV,nR,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EHF,epsHF,cHF,PHF)
|
||||
|
||||
call wall_time(end_stab)
|
||||
|
||||
t_stab = end_stab - start_stab
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for stability analysis = ',t_stab,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!-----------------------!
|
||||
! Moller-Plesset module !
|
||||
!-----------------------!
|
||||
|
|
|
|||
Loading…
Reference in New Issue