mirror of https://github.com/pfloos/quack
RHF search
This commit is contained in:
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1c41994006
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17ce993aa2
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@ -1,5 +1,5 @@
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subroutine RHF(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EHF,eps,c,P)
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nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EHF,e,c,P)
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! Perform restricted Hartree-Fock calculation
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@ -55,8 +55,8 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc
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! Output variables
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double precision,intent(out) :: EHF
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double precision,intent(out) :: eps(nBas)
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double precision,intent(out) :: c(nBas,nBas)
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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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! Hello world
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@ -136,7 +136,7 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc
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Fp = matmul(transpose(X),matmul(F,X))
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cp(:,:) = Fp(:,:)
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call diagonalize_matrix(nBas,cp,eps)
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call diagonalize_matrix(nBas,cp,e)
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c = matmul(X,cp)
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! Density matrix
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@ -153,20 +153,20 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc
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if(nBas > nO) then
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Gap = eps(nO+1) - eps(nO)
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Gap = e(nO+1) - e(nO)
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else
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Gap = 0d0
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endif
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end if
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! Dump results
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
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'|',nSCF,'|',EHF+ENuc,'|',Conv,'|',Gap,'|'
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enddo
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end do
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write(*,*)'----------------------------------------------------'
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!------------------------------------------------------------------------
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! End of SCF loop
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@ -184,7 +184,7 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc
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stop
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endif
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end if
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! Compute HF energy
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@ -197,6 +197,6 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc
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! Compute dipole moments
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call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int,dipole)
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call print_RHF(nBas,nO,eps,C,ENuc,ET,EV,EJ,EK,EHF,dipole)
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call print_RHF(nBas,nO,e,C,ENuc,ET,EV,EJ,EK,EHF,dipole)
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end subroutine
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@ -0,0 +1,166 @@
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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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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(in) :: level_shift
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integer,intent(in) :: nBas
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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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integer :: nS
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integer,parameter :: maxS = 20
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integer :: ia
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integer :: ispin
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double precision,allocatable :: A(:,:)
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double precision,allocatable :: B(:,:)
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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 :: eigval
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double precision,allocatable :: eigvec(:)
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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 RHF 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(nBas,nBas,nBas,nBas),eigvec(nS))
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allocate(A(nS,nS),B(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 RHF(maxSCF,thresh,max_diis,guess,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)
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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 RHF = ',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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call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO,ERI_MO)
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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 RHF -> Real RHF
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!-------------------------------------------------------------!
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ispin = 1
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call phLR_A(ispin,.false.,nBas,nC,nO,nV,nR,nS,1d0,e,ERI_MO,A)
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call phLR_B(ispin,.false.,nBas,nC,nO,nV,nR,nS,1d0,ERI_MO,B)
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AB(:,:) = A(:,:) + B(:,:)
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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 RHF -> Real RHF |'
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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, 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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read(*,*) eig
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eigval = Om(eig)
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eigvec = AB(:,eig)
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else
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write(*,'(1X,A40,1X)') 'Well done, RHF 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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end do
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end subroutine
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@ -72,6 +72,8 @@ subroutine RHF_stability(nBas,nC,nO,nV,nR,nS,eHF,ERI)
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write(*,*)'-------------------------------------------------------------'
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write(*,*)
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!-------------------------------------------------------------!
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! Stability analysis: Real RHF -> Complex RHF
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!-------------------------------------------------------------!
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@ -16,18 +16,25 @@ subroutine mo_guess(nBas,guess_type,S,Hc,X,c)
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double precision,intent(out) :: c(nBas,nBas)
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if(guess_type == 1) then
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if(guess_type == 0) then
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write(*,*) 'Reading HF coefficients...'
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elseif(guess_type == 1) then
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write(*,*) 'Core guess...'
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call core_guess(nBas,Hc,X,c)
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elseif(guess_type == 2) then
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write(*,*) 'Huckel guess...'
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call huckel_guess(nBas,S,Hc,X,c)
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elseif(guess_type == 3) then
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call random_number(c)
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write(*,*) 'Random guess...'
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c(:,:) = 2d0*c(:,:) - 1d0
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else
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@ -35,7 +35,7 @@ subroutine GQuAcK(doGHF,dostab,doMP2,doMP3,dophRPA,dophRPAx,doppRPA,doG0W0,doevG
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integer,intent(in) :: maxSCF_HF,max_diis_HF
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double precision,intent(in) :: thresh_HF,level_shift,mix
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logical,intent(in) :: guess_type
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integer,intent(in) :: guess_type
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logical,intent(in) :: reg_MP
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@ -37,7 +37,7 @@ program QuAcK
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integer :: maxSCF_HF,max_diis_HF
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double precision :: thresh_HF,level_shift,mix
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logical :: guess_type
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integer :: guess_type
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logical :: reg_MP
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@ -43,7 +43,7 @@ subroutine RQuAcK(doRHF,doROHF,dostab,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCC
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integer,intent(in) :: maxSCF_HF,max_diis_HF
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double precision,intent(in) :: thresh_HF,level_shift,mix
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logical,intent(in) :: guess_type
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integer,intent(in) :: guess_type
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logical,intent(in) :: reg_MP
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@ -182,6 +182,19 @@ subroutine RQuAcK(doRHF,doROHF,dostab,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCC
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end if
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if(dostab) then
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call wall_time(start_stab)
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call RHF_search(maxSCF_HF,thresh_HF,max_diis_HF,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,epsHF,cHF,PHF)
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call wall_time(end_stab)
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t_stab = end_stab - start_stab
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for stability analysis = ',t_stab,' seconds'
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write(*,*)
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end if
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!-----------------------!
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! Moller-Plesset module !
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!-----------------------!
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@ -41,7 +41,7 @@ subroutine UQuAcK(doUHF,dostab,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,
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integer,intent(in) :: maxSCF_HF,max_diis_HF
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double precision,intent(in) :: thresh_HF,level_shift,mix
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logical,intent(in) :: guess_type
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integer,intent(in) :: guess_type
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logical,intent(in) :: reg_MP
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