mirror of
https://github.com/pfloos/quack
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stability analysis
This commit is contained in:
parent
1a33dde2ab
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75ec2443c1
@ -13,7 +13,7 @@
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# G0F2 evGF2 G0F3 evGF3
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F F F F
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# G0W0* evGW* qsGW*
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T F T
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F F F
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# G0T0 evGT qsGT
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F F F
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# MCMP2
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@ -1,5 +1,5 @@
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess
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128 0.0000001 T 5 1 1 F
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
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128 0.0000001 T 5 1 1 T T
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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@ -9,7 +9,7 @@
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# GF: maxSCF thresh DIIS n_diis lin eta renorm
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256 0.00001 T 5 T 0.0 3
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# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
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256 0.0000001 T 5 T 0.00367493 F F F F F
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256 0.00001 T 5 T 0.0 F F F F F
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# ACFDT: AC Kx XBS
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F F T
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# BSE: BSE dBSE dTDA evDyn
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@ -1,4 +1,4 @@
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2
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H 0.0 0.0 0.0
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H 0.0 0.0 0.7408481486
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H 0.0 0.0 1.4
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147
src/HF/RHF_stability.f90
Normal file
147
src/HF/RHF_stability.f90
Normal file
@ -0,0 +1,147 @@
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subroutine RHF_stability(nBas,nC,nO,nV,nR,nS,eHF,ERI)
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! Perform a stability analysis of the RHF solution
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implicit none
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include 'parameters.h'
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! Input variables
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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) :: nS
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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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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! Memory allocation
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allocate(A(nS,nS),B(nS,nS),AB(nS,nS),Om(nS))
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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 linear_response_A_matrix(ispin,.false.,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,A)
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call linear_response_B_matrix(ispin,.false.,nBas,nC,nO,nV,nR,nS,1d0,ERI,B)
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AB(:,:) = A(:,:) + B(:,:)
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call diagonalize_matrix(nS,AB,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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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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end if
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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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AB(:,:) = A(:,:) - B(:,:)
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call diagonalize_matrix(nS,AB,Om)
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write(*,*)'-------------------------------------------------------------'
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write(*,*)'| Stability analysis: Real RHF -> Complex 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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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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end if
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write(*,*)'-------------------------------------------------------------'
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write(*,*)
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!-------------------------------------------------------------!
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! Stability analysis: Real RHF -> Real UHF
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!-------------------------------------------------------------!
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ispin = 2
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call linear_response_A_matrix(ispin,.false.,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,A)
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call linear_response_B_matrix(ispin,.false.,nBas,nC,nO,nV,nR,nS,1d0,ERI,B)
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AB(:,:) = A(:,:) + B(:,:)
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call diagonalize_matrix(nS,AB,Om)
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write(*,*)'-------------------------------------------------------------'
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write(*,*)'| Stability analysis: Real RHF -> Real UHF |'
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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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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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end if
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write(*,*)'-------------------------------------------------------------'
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write(*,*)
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end subroutine RHF_stability
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174
src/HF/UHF_stability.f90
Normal file
174
src/HF/UHF_stability.f90
Normal file
@ -0,0 +1,174 @@
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subroutine UHF_stability(nBas,nC,nO,nV,nR,nS,eHF,ERI_aaaa,ERI_aabb,ERI_bbbb)
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! Perform a stability analysis of the UHF solution
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implicit none
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include 'parameters.h'
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! Input variables
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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) :: nS(nspin)
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double precision,intent(in) :: eHF(nBas,nspin)
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double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
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! Local variables
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integer,parameter :: maxS = 20
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integer :: ia
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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 :: nS_ab,nS_ba,nS_sf
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double precision,allocatable :: Om_sf(:)
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double precision,allocatable :: A_sf(:,:)
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double precision,allocatable :: B_sf(:,:)
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double precision,allocatable :: AB_sf(:,:)
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! Menory allocation
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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(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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! Stability analysis: Real UHF -> Real UHF
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!-------------------------------------------------------------!
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ispin = 1
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call unrestricted_linear_response_A_matrix(ispin,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,1d0,eHF, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,A_sc)
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call unrestricted_linear_response_B_matrix(ispin,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,1d0, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,B_sc)
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AB_sc(:,:) = A_sc(:,:) + B_sc(:,:)
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call diagonalize_matrix(nS_sc,AB_sc,Om_sc)
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write(*,*)'-------------------------------------------------------------'
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write(*,*)'| Stability analysis: Real UHF -> Real UHF |'
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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_sc,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_sc(ia),'|',Om_sc(ia)*HaToeV,'|'
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enddo
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write(*,*)'-------------------------------------------------------------'
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if(minval(Om_sc(:)) < 0d0) then
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write(*,'(1X,A40,1X)') 'Too bad, UHF solution is unstable!'
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write(*,'(1X,A40,1X,F15.10,A3)') 'Largest negative eigenvalue: ',Om_sc(1),' au'
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else
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write(*,'(1X,A40,1X)') 'Well done, UHF solution is stable!'
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write(*,'(1X,A40,1X,F15.10,A3)') 'Smallest eigenvalue: ',Om_sc(1),' au'
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end if
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write(*,*)'-------------------------------------------------------------'
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write(*,*)
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!-------------------------------------------------------------!
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! Stability analysis: Real UHF -> Complex UHF
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!-------------------------------------------------------------!
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AB_sc(:,:) = A_sc(:,:) - B_sc(:,:)
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call diagonalize_matrix(nS_sc,AB_sc,Om_sc)
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write(*,*)'-------------------------------------------------------------'
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write(*,*)'| Stability analysis: Real UHF -> Complex UHF |'
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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_sc,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_sc(ia),'|',Om_sc(ia)*HaToeV,'|'
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enddo
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write(*,*)'-------------------------------------------------------------'
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if(minval(Om_sc(:)) < 0d0) then
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write(*,'(1X,A40,1X)') 'Too bad, UHF solution is unstable!'
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write(*,'(1X,A40,1X,F15.10,A3)') 'Largest negative eigenvalue: ',Om_sc(1),' au'
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else
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write(*,'(1X,A40,1X)') 'Well done, UHF solution is stable!'
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write(*,'(1X,A40,1X,F15.10,A3)') 'Smallest eigenvalue: ',Om_sc(1),' au'
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end if
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write(*,*)'-------------------------------------------------------------'
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write(*,*)
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! Menory (de)allocation
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nS_ab = (nO(1) - nC(1))*(nV(2) - nR(2))
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nS_ba = (nO(2) - nC(2))*(nV(1) - nR(1))
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nS_sf = nS_ab + nS_ba
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deallocate(Om_sc,A_sc,B_sc,AB_sc)
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allocate(Om_sf(nS_sf),A_sf(nS_sf,nS_sf),B_sf(nS_sf,nS_sf),AB_sf(nS_sf,nS_sf))
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!-------------------------------------------------------------!
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! Stability analysis: Real UHF -> Real GHF
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!-------------------------------------------------------------!
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ispin = 2
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call unrestricted_linear_response_A_matrix(ispin,.false.,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,1d0,eHF, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,A_sf)
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call unrestricted_linear_response_B_matrix(ispin,.false.,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,1d0, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,B_sf)
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AB_sf(:,:) = A_sf(:,:) + B_sf(:,:)
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call diagonalize_matrix(nS_sf,AB_sf,Om_sf)
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write(*,*)'-------------------------------------------------------------'
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write(*,*)'| Stability analysis: Real UHF -> 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_sf,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_sf(ia),'|',Om_sf(ia)*HaToeV,'|'
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enddo
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write(*,*)'-------------------------------------------------------------'
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if(minval(Om_sf(:)) < 0d0) then
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write(*,'(1X,A40,1X)') 'Too bad, UHF solution is unstable!'
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write(*,'(1X,A40,1X,F15.10,A3)') 'Largest negative eigenvalue: ',Om_sf(1),' au'
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else
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write(*,'(1X,A40,1X)') 'Well done, UHF solution is stable!'
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write(*,'(1X,A40,1X,F15.10,A3)') 'Smallest eigenvalue: ',Om_sf(1),' au'
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end if
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write(*,*)'-------------------------------------------------------------'
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write(*,*)
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end subroutine UHF_stability
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@ -113,6 +113,7 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,PGW,Ov,T,V,J,K, &
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! Dump results for final iteration
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if(Conv < thresh) then
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! if(.true.) then
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write(*,*)
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write(*,'(A60)') '-------------------------------------------------'
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@ -6,9 +6,15 @@ subroutine MP2(nBas,nC,nO,nV,nR,ERI,ENuc,EHF,e,EcMP2)
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! Input variables
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integer,intent(in) :: nBas,nC,nO,nV,nR
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double precision,intent(in) :: ENuc,EHF
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas),e(nBas)
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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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double precision,intent(in) :: ENuc
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double precision,intent(in) :: EHF
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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@ -6,6 +6,7 @@ program QuAcK
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logical :: doSph
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logical :: unrestricted = .false.
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logical :: doRHF,doUHF,doMOM
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logical :: dostab
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logical :: doKS
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logical :: doMP2,doMP3,doMP2F12
|
||||
logical :: doCCD,doDCD,doCCSD,doCCSDT
|
||||
@ -78,6 +79,7 @@ program QuAcK
|
||||
double precision :: start_QuAcK ,end_QuAcK ,t_QuAcK
|
||||
double precision :: start_int ,end_int ,t_int
|
||||
double precision :: start_HF ,end_HF ,t_HF
|
||||
double precision :: start_stab ,end_stab ,t_stab
|
||||
double precision :: start_KS ,end_KS ,t_KS
|
||||
double precision :: start_MOM ,end_MOM ,t_MOM
|
||||
double precision :: start_AOtoMO ,end_AOtoMO ,t_AOtoMO
|
||||
@ -169,7 +171,7 @@ program QuAcK
|
||||
|
||||
! Read options for methods
|
||||
|
||||
call read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type,mix, &
|
||||
call read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type,mix,dostab, &
|
||||
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
|
||||
TDA,singlet,triplet,spin_conserved,spin_flip, &
|
||||
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF, &
|
||||
@ -439,6 +441,32 @@ program QuAcK
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for AO to MO transformation = ',t_AOtoMO,' seconds'
|
||||
write(*,*)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Stability analysis of HF solution
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(dostab) then
|
||||
|
||||
call cpu_time(start_stab)
|
||||
|
||||
if(unrestricted) then
|
||||
|
||||
call UHF_stability(nBas,nC,nO,nV,nR,nS,eHF,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb)
|
||||
|
||||
else
|
||||
|
||||
call RHF_stability(nBas,nC,nO,nV,nR,nS,eHF,ERI_MO)
|
||||
|
||||
end if
|
||||
|
||||
call cpu_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
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute MP2 energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type,mix, &
|
||||
subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type,mix,dostab, &
|
||||
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
|
||||
TDA,singlet,triplet,spin_conserved,spin_flip, &
|
||||
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF, &
|
||||
@ -21,6 +21,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
||||
integer,intent(out) :: guess_type
|
||||
integer,intent(out) :: ortho_type
|
||||
logical,intent(out) :: mix
|
||||
logical,intent(out) :: dostab
|
||||
|
||||
integer,intent(out) :: maxSCF_CC
|
||||
double precision,intent(out) :: thresh_CC
|
||||
@ -87,12 +88,14 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
||||
guess_type = 1
|
||||
ortho_type = 1
|
||||
mix = .false.
|
||||
dostab = .false.
|
||||
|
||||
read(1,*)
|
||||
read(1,*) maxSCF_HF,thresh_HF,answer1,n_diis_HF,guess_type,ortho_type,answer2
|
||||
read(1,*) maxSCF_HF,thresh_HF,answer1,n_diis_HF,guess_type,ortho_type,answer2,answer3
|
||||
|
||||
if(answer1 == 'T') DIIS_HF = .true.
|
||||
if(answer2 == 'T') mix = .true.
|
||||
if(answer3 == 'T') dostab = .true.
|
||||
|
||||
if(.not.DIIS_HF) n_diis_HF = 1
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user