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dipole in UKS

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This commit is contained in:
Pierre-Francois Loos 2021-03-25 11:05:56 +01:00
parent ed2992bc85
commit 372a1a3b0e
6 changed files with 49 additions and 33 deletions
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4
input/dft
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@ -1,5 +1,5 @@
# Restricted or unrestricted KS calculation # Restricted or unrestricted KS calculation
eDFT-UKS UKS
# exchange rung: # exchange rung:
# Hartree = 0: H # Hartree = 0: H
# LDA = 1: S51,CC-S51 # LDA = 1: S51,CC-S51
@ -28,7 +28,7 @@
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
# Ensemble weights: wEns(1),...,wEns(nEns-1) # Ensemble weights: wEns(1),...,wEns(nEns-1)
0.5 0.0 0.25 0.0
# N-centered? # N-centered?
F F
# Parameters for CC weight-dependent exchange functional # Parameters for CC weight-dependent exchange functional

4
input/methods
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@ -1,5 +1,5 @@
# RHF UHF KS MOM # RHF UHF KS MOM
F T F F F F T F
# MP2* MP3 MP2-F12 # MP2* MP3 MP2-F12
F F F F F F
# CCD DCD CCSD CCSD(T) # CCD DCD CCSD CCSD(T)
@ -13,7 +13,7 @@
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F F F F F F
# G0W0* evGW* qsGW* # G0W0* evGW* qsGW*
F F T F F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F F F F F
# MCMP2 # MCMP2

2
mol/h2.xyz
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@ -1,4 +1,4 @@
2 2
H 0.0 0.0 0.0 H 0.0 0.0 0.0
H 0.0 0.0 2.0 H 0.0 0.0 0.71

8
src/eDFT/eDFT.f90
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@ -226,8 +226,8 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,n
end do end do
call cpu_time(start_KS) call cpu_time(start_KS)
call eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight(:),maxSCF,thresh,max_diis,guess_type,mix, & call eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,maxSCF,thresh,max_diis,guess_type,mix, &
nBas,AO,dAO,S,T,V,Hc,ERI,X,ENuc,occnum,Cx_choice,doNcentered,Ew,eKS,cKS,PKS,Vxc) nNuc,ZNuc,rNuc,ENuc,nBas,AO,dAO,S,T,V,Hc,ERI,dipole_int,X,occnum,Cx_choice,doNcentered,Ew,eKS,cKS,PKS,Vxc)
call cpu_time(end_KS) call cpu_time(end_KS)
t_KS = end_KS - start_KS t_KS = end_KS - start_KS
@ -243,8 +243,8 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,n
if(method == 'eDFT-UKS') then if(method == 'eDFT-UKS') then
call cpu_time(start_KS) call cpu_time(start_KS)
call eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight(:),maxSCF,thresh,max_diis,guess_type,mix, & call eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,maxSCF,thresh,max_diis,guess_type,mix, &
nBas,AO,dAO,S,T,V,Hc,ERI,X,ENuc,occnum,Cx_choice,doNcentered,Ew,eKS,cKS,PKS,Vxc) nNuc,ZNuc,rNuc,ENuc,nBas,AO,dAO,S,T,V,Hc,ERI,dipole_int,X,occnum,Cx_choice,doNcentered,Ew,eKS,cKS,PKS,Vxc)
call cpu_time(end_KS) call cpu_time(end_KS)
t_KS = end_KS - start_KS t_KS = end_KS - start_KS

23
src/eDFT/eDFT_UKS.f90
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@ -1,5 +1,5 @@
subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,maxSCF,thresh,max_diis,guess_type,mix, & subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,maxSCF,thresh,max_diis,guess_type,mix, &
nBas,AO,dAO,S,T,V,Hc,ERI,X,ENuc,occnum,Cx_choice,doNcentered,Ew,eps,c,Pw,Vxc) nNuc,ZNuc,rNuc,ENuc,nBas,AO,dAO,S,T,V,Hc,ERI,dipole_int,X,occnum,Cx_choice,doNcentered,Ew,eps,c,Pw,Vxc)
! Perform unrestricted Kohn-Sham calculation for ensembles ! Perform unrestricted Kohn-Sham calculation for ensembles
@ -23,13 +23,18 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
double precision,intent(in) :: AO(nBas,nGrid) double precision,intent(in) :: AO(nBas,nGrid)
double precision,intent(in) :: dAO(ncart,nBas,nGrid) double precision,intent(in) :: dAO(ncart,nBas,nGrid)
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) :: S(nBas,nBas)
double precision,intent(in) :: T(nBas,nBas) double precision,intent(in) :: T(nBas,nBas)
double precision,intent(in) :: V(nBas,nBas) double precision,intent(in) :: V(nBas,nBas)
double precision,intent(in) :: Hc(nBas,nBas) double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: X(nBas,nBas) double precision,intent(in) :: X(nBas,nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ENuc double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
double precision,intent(in) :: occnum(nBas,nspin,nEns) double precision,intent(in) :: occnum(nBas,nspin,nEns)
integer,intent(in) :: Cx_choice integer,intent(in) :: Cx_choice
logical,intent(in) :: doNcentered logical,intent(in) :: doNcentered
@ -48,6 +53,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
double precision :: EJ(nsp) double precision :: EJ(nsp)
double precision :: Ex(nspin) double precision :: Ex(nspin)
double precision :: Ec(nsp) double precision :: Ec(nsp)
double precision :: dipole(ncart)
double precision,allocatable :: cp(:,:,:) double precision,allocatable :: cp(:,:,:)
double precision,allocatable :: J(:,:,:) double precision,allocatable :: J(:,:,:)
@ -132,6 +138,11 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
! Guess coefficients and eigenvalues ! Guess coefficients and eigenvalues
nO(:) = 0
do ispin=1,nspin
nO(ispin) = int(sum(occnum(:,ispin,1)))
end do
if(guess_type == 1) then if(guess_type == 1) then
do ispin=1,nspin do ispin=1,nspin
@ -142,11 +153,6 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
! Mix guess to enforce symmetry breaking ! Mix guess to enforce symmetry breaking
nO(:) = 0
do ispin=1,nspin
nO(ispin) = int(sum(occnum(:,ispin,1)))
end do
if(mix) call mix_guess(nBas,nO,c) if(mix) call mix_guess(nBas,nO,c)
else if(guess_type == 2) then else if(guess_type == 2) then
@ -385,7 +391,8 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
! Compute final KS energy ! Compute final KS energy
call print_UKS(nBas,nEns,occnum,wEns,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew) call dipole_moment(nBas,Pw(:,:,1)+Pw(:,:,2),nNuc,ZNuc,rNuc,dipole_int,dipole)
call print_UKS(nBas,nEns,nO,S,wEns,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew,dipole)
! Compute Vxc for post-HF calculations ! Compute Vxc for post-HF calculations

41
src/eDFT/print_UKS.f90
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@ -1,4 +1,4 @@
subroutine print_UKS(nBas,nEns,occnum,wEns,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew) subroutine print_UKS(nBas,nEns,nO,Ov,wEns,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew,dipole)
! Print one- and two-electron energies and other stuff for KS calculation ! Print one- and two-electron energies and other stuff for KS calculation
@ -9,7 +9,8 @@ subroutine print_UKS(nBas,nEns,occnum,wEns,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew)
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nEns integer,intent(in) :: nEns
double precision,intent(in) :: occnum(nBas,nspin,nEns) integer,intent(in) :: nO(nspin)
double precision,intent(in) :: Ov(nBas,nBas)
double precision,intent(in) :: wEns(nEns) double precision,intent(in) :: wEns(nEns)
double precision,intent(in) :: eps(nBas,nspin) double precision,intent(in) :: eps(nBas,nspin)
double precision,intent(in) :: c(nBas,nBas,nspin) double precision,intent(in) :: c(nBas,nBas,nspin)
@ -20,40 +21,39 @@ subroutine print_UKS(nBas,nEns,occnum,wEns,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew)
double precision,intent(in) :: Ex(nspin) double precision,intent(in) :: Ex(nspin)
double precision,intent(in) :: Ec(nsp) double precision,intent(in) :: Ec(nsp)
double precision,intent(in) :: Ew double precision,intent(in) :: Ew
double precision,intent(in) :: dipole(ncart)
! Local variables ! Local variables
integer :: ixyz
integer :: ispin integer :: ispin
integer :: iEns integer :: iEns
integer :: iBas integer :: iBas
integer :: HOMO(nspin) integer :: HOMO(nspin)
integer :: LUMO(nspin) integer :: LUMO(nspin)
double precision :: Gap(nspin) double precision :: Gap(nspin)
double precision :: nEl(nspin) double precision :: S_exact,S2_exact
double precision :: S,S2
! Number of electrons in the ensemble
nEl(:) = 0d0
do ispin=1,nspin
do iEns=1,nEns
do iBas=1,nBas
nEl(ispin) = nEl(ispin) + wEns(iEns)*occnum(iBas,ispin,iEns)
end do
end do
end do
! HOMO and LUMO ! HOMO and LUMO
do ispin=1,nspin do ispin=1,nspin
HOMO(ispin) = ceiling(nEl(ispin)) HOMO(ispin) = nO(ispin)
LUMO(ispin) = HOMO(ispin) + 1 LUMO(ispin) = HOMO(ispin) + 1
Gap(ispin) = eps(LUMO(ispin),ispin) - eps(HOMO(ispin),ispin) Gap(ispin) = eps(LUMO(ispin),ispin) - eps(HOMO(ispin),ispin)
end do end do
! Dump results ! Spin comtamination
S2_exact = dble(nO(1) - nO(2))/2d0*(dble(nO(1) - nO(2))/2d0 + 1d0)
S2 = S2_exact + nO(2) - sum(matmul(transpose(c(:,1:nO(1),1)),matmul(Ov,c(:,1:nO(2),2)))**2)
S_exact = 0.5d0*dble(nO(1) - nO(2))
S = -0.5d0 + 0.5d0*sqrt(1d0 + 4d0*S2)
! Dump results
write(*,*) write(*,*)
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
@ -97,6 +97,15 @@ subroutine print_UKS(nBas,nEns,occnum,wEns,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew)
write(*,'(A40,F13.6,A3)') ' KS LUMO b energy:',eps(LUMO(2),2)*HatoeV,' eV' write(*,'(A40,F13.6,A3)') ' KS LUMO b energy:',eps(LUMO(2),2)*HatoeV,' eV'
write(*,'(A40,F13.6,A3)') ' KS HOMOb-LUMOb gap :',Gap(2)*HatoeV,' eV' write(*,'(A40,F13.6,A3)') ' KS HOMOb-LUMOb gap :',Gap(2)*HatoeV,' eV'
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,1X,F16.6)') ' S (exact) :',2d0*S_exact + 1d0
write(*,'(A40,1X,F16.6)') ' S :',2d0*S + 1d0
write(*,'(A40,1X,F16.6)') ' <S**2> (exact) :',S2_exact
write(*,'(A40,1X,F16.6)') ' <S**2> :',S2
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A45)') ' Dipole moment (Debye) '
write(*,'(19X,4A10)') 'X','Y','Z','Tot.'
write(*,'(19X,4F10.6)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
write(*,'(A60)') '-------------------------------------------------'
write(*,*) write(*,*)
! Print results ! Print results