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quack/src/HF/GHF_search.f90

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