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LIM

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This commit is contained in:
Pierre-Francois Loos 2020-03-18 11:10:21 +01:00
parent 2fdc2b2978
commit 404746ad04
7 changed files with 89 additions and 42 deletions
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35
input/basis
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@ -1,13 +1,26 @@
1 3 1 8
S 6
1 1264.5857000 0.0019448
2 189.9368100 0.0148351
3 43.1590890 0.0720906
4 12.0986630 0.2371542
5 3.8063232 0.4691987
6 1.2728903 0.3565202
S 3 S 3
1 30.1678710 0.15432897 1 3.1964631 -0.1126487
2 5.4951153 0.53532814 2 0.7478133 -0.2295064
3 1.4871927 0.44463454 3 0.2199663 1.1869167
S 3
1 1.3148331 -0.0999672
2 0.3055389 0.3995128
3 0.0993707 0.7001155
P 3 P 3
1 1.3148331 0.1559163 1 3.1964631 0.0559802
2 0.3055389 0.6076837 2 0.7478133 0.2615506
3 0.0993707 0.3919574 3 0.2199663 0.7939723
S 1
1 0.0823099 1.0000000
P 1
1 0.0823099 1.0000000
S 1
1 0.0207000 1.0000000
P 1
1 0.0207000 1.0000000
D 1
1 0.4000000 1.0000000

6
input/dft
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@ -1,19 +1,19 @@
# Restricted or unrestricted KS calculation # Restricted or unrestricted KS calculation
GOK-RKS LIM-RKS
# exchange rung: # exchange rung:
# Hartree = 0 # Hartree = 0
# LDA = 1: RS51,S51,RMFL20 # LDA = 1: RS51,S51,RMFL20
# GGA = 2: G96,B88 # GGA = 2: G96,B88
# Hybrid = 4 # Hybrid = 4
# Hartree-Fock = 666 # Hartree-Fock = 666
1 RMFL20 1 RS51
# correlation rung: # correlation rung:
# Hartree = 0 # Hartree = 0
# LDA = 1: W38,VWN5,C16,RMFL20 # LDA = 1: W38,VWN5,C16,RMFL20
# GGA = 2: LYP # GGA = 2: LYP
# Hybrid = 4: B3LYP # Hybrid = 4: B3LYP
# Hartree-Fock = 666 # Hartree-Fock = 666
1 RMFL20 1 RVWN5
# quadrature grid SG-n # quadrature grid SG-n
1 1
# Number of states in ensemble (nEns) # Number of states in ensemble (nEns)

35
input/weight
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@ -1,13 +1,26 @@
1 3 1 8
S 6
1 1264.5857000 0.0019448
2 189.9368100 0.0148351
3 43.1590890 0.0720906
4 12.0986630 0.2371542
5 3.8063232 0.4691987
6 1.2728903 0.3565202
S 3 S 3
1 30.1678710 0.15432897 1 3.1964631 -0.1126487
2 5.4951153 0.53532814 2 0.7478133 -0.2295064
3 1.4871927 0.44463454 3 0.2199663 1.1869167
S 3
1 1.3148331 -0.0999672
2 0.3055389 0.3995128
3 0.0993707 0.7001155
P 3 P 3
1 1.3148331 0.1559163 1 3.1964631 0.0559802
2 0.3055389 0.6076837 2 0.7478133 0.2615506
3 0.0993707 0.3919574 3 0.2199663 0.7939723
S 1
1 0.0823099 1.0000000
P 1
1 0.0823099 1.0000000
S 1
1 0.0207000 1.0000000
P 1
1 0.0207000 1.0000000
D 1
1 0.4000000 1.0000000

10
src/eDFT/GOK_RKS.f90
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@ -1,5 +1,5 @@
subroutine GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thresh, & subroutine GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thresh, &
max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,Ew) max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,Ew,EwGIC)
! Perform restricted Kohn-Sham calculation for ensembles ! Perform restricted Kohn-Sham calculation for ensembles
@ -41,7 +41,6 @@ subroutine GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
double precision :: EJ double precision :: EJ
double precision :: Ex double precision :: Ex
double precision :: Ec double precision :: Ec
double precision :: Ew
double precision,allocatable :: eps(:) double precision,allocatable :: eps(:)
double precision,allocatable :: c(:,:) double precision,allocatable :: c(:,:)
@ -72,6 +71,11 @@ subroutine GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
integer :: iEns integer :: iEns
! Output variables
double precision,intent(out) :: Ew
double precision,intent(out) :: EwGIC
! Hello world ! Hello world
write(*,*) write(*,*)
@ -326,6 +330,6 @@ subroutine GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
call restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),nBas, & call restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),nBas, &
AO(:,:),dAO(:,:,:),nO,nV,T(:,:),V(:,:),ERI(:,:,:,:),ENuc, & AO(:,:),dAO(:,:,:),nO,nV,T(:,:),V(:,:),ERI(:,:,:,:),ENuc, &
Pw(:,:),rhow(:),drhow(:,:),J(:,:),Fx(:,:),FxHF(:,:), & Pw(:,:),rhow(:),drhow(:,:),J(:,:),Fx(:,:),FxHF(:,:), &
Fc(:,:),P(:,:,:),rho(:,:),drho(:,:,:),Ew,E(:),Om(:)) Fc(:,:),P(:,:,:),rho(:,:),drho(:,:,:),Ew,EwGIC,E(:),Om(:))
end subroutine GOK_RKS end subroutine GOK_RKS

29
src/eDFT/eDFT.f90
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@ -7,7 +7,7 @@ program eDFT
integer :: nNuc,nBas integer :: nNuc,nBas
integer :: nEl(nspin),nC(nspin),nO(nspin),nV(nspin),nR(nspin) integer :: nEl(nspin),nC(nspin),nO(nspin),nV(nspin),nR(nspin)
double precision :: ENuc,EKS double precision :: ENuc,Ew,EwGIC
double precision,allocatable :: ZNuc(:),rNuc(:,:) double precision,allocatable :: ZNuc(:),rNuc(:,:)
@ -131,31 +131,48 @@ program eDFT
call AO_values_grid(nBas,nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell,nGrid,root,AO,dAO) call AO_values_grid(nBas,nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell,nGrid,root,AO,dAO)
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Compute RKS energy ! Compute GOK-RKS energy
!------------------------------------------------------------------------ !------------------------------------------------------------------------
if(method == 'GOK-RKS') then if(method == 'GOK-RKS') then
call cpu_time(start_KS) call cpu_time(start_KS)
call GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),maxSCF,thresh,max_diis,guess_type, & call GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),maxSCF,thresh,max_diis,guess_type, &
nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1),S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,EKS) nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1),S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,Ew,EwGIC)
call cpu_time(end_KS) call cpu_time(end_KS)
t_KS = end_KS - start_KS t_KS = end_KS - start_KS
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for RKS = ',t_KS,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GOC-RKS = ',t_KS,' seconds'
write(*,*) write(*,*)
end if end if
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Compute UKS energy ! Compute RKS energy
!------------------------------------------------------------------------
if(method == 'LIM-RKS') then
call cpu_time(start_KS)
call LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),maxSCF,thresh,max_diis,guess_type, &
nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1),S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc)
call cpu_time(end_KS)
t_KS = end_KS - start_KS
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for LIM-RKS = ',t_KS,' seconds'
write(*,*)
end if
!------------------------------------------------------------------------
! Compute GOK-UKS energy (BROKEN)
!------------------------------------------------------------------------ !------------------------------------------------------------------------
if(method == 'GOK-UKS') then if(method == 'GOK-UKS') then
call cpu_time(start_KS) call cpu_time(start_KS)
call GOK_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),maxSCF,thresh,max_diis,guess_type, & call GOK_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),maxSCF,thresh,max_diis,guess_type, &
nBas,AO(:,:),dAO(:,:,:),nO(:),nV(:),S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,EKS) nBas,AO(:,:),dAO(:,:,:),nO(:),nV(:),S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,Ew)
call cpu_time(end_KS) call cpu_time(end_KS)
t_KS = end_KS - start_KS t_KS = end_KS - start_KS

6
src/eDFT/print_restricted_individual_energy.f90
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@ -1,4 +1,4 @@
subroutine print_restricted_individual_energy(nEns,Ew,EwGOC,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,ExcDD,E, & subroutine print_restricted_individual_energy(nEns,Ew,EwGIC,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,ExcDD,E, &
Om,Omx,Omc,Omxc,OmxDD,OmcDD,OmxcDD) Om,Omx,Omc,Omxc,OmxDD,OmcDD,OmxcDD)
! Print individual energies for eDFT calculation ! Print individual energies for eDFT calculation
@ -10,7 +10,7 @@ subroutine print_restricted_individual_energy(nEns,Ew,EwGOC,ET,EV,EJ,Ex,Ec,Exc,E
integer,intent(in) :: nEns integer,intent(in) :: nEns
double precision,intent(in) :: Ew double precision,intent(in) :: Ew
double precision,intent(in) :: EwGOC double precision,intent(in) :: EwGIC
double precision,intent(in) :: ET(nEns) double precision,intent(in) :: ET(nEns)
double precision,intent(in) :: EV(nEns) double precision,intent(in) :: EV(nEns)
double precision,intent(in) :: EJ(nEns) double precision,intent(in) :: EJ(nEns)
@ -33,7 +33,7 @@ subroutine print_restricted_individual_energy(nEns,Ew,EwGOC,ET,EV,EJ,Ex,Ec,Exc,E
write(*,'(A60)') ' ENSEMBLE ENERGIES' write(*,'(A60)') ' ENSEMBLE ENERGIES'
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
write(*,'(A44,F16.10,A3)') ' Ensemble energy: ',Ew, ' au' write(*,'(A44,F16.10,A3)') ' Ensemble energy: ',Ew, ' au'
write(*,'(A44,F16.10,A3)') ' GOC Ensemble energy: ',EwGOC,' au' write(*,'(A44,F16.10,A3)') ' GIC Ensemble energy: ',EwGIC,' au'
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
write(*,*) write(*,*)

10
src/eDFT/restricted_individual_energy.f90
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@ -1,5 +1,5 @@
subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO, & subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO, &
nO,nV,T,V,ERI,ENuc,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,Ew,E,Om) nO,nV,T,V,ERI,ENuc,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,Ew,EwGIC,E,Om)
! Compute individual energies as well as excitation energies ! Compute individual energies as well as excitation energies
@ -41,7 +41,6 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
! Local variables ! Local variables
double precision :: EwGOC
double precision :: ET(nEns) double precision :: ET(nEns)
double precision :: EV(nEns) double precision :: EV(nEns)
double precision :: EJ(nEns) double precision :: EJ(nEns)
@ -56,6 +55,7 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
! Output variables ! Output variables
double precision,intent(out) :: EwGIC
double precision,intent(out) :: E(nEns) double precision,intent(out) :: E(nEns)
double precision,intent(out) :: Om(nEns) double precision,intent(out) :: Om(nEns)
@ -130,9 +130,9 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
! Total energy with ghost-interaction correction ! Total energy with ghost-interaction correction
!------------------------------------------------------------------------ !------------------------------------------------------------------------
EwGOC = 0d0 EwGIC = 0d0
do iEns=1,nEns do iEns=1,nEns
EwGOC = EwGOC + wEns(iEns)*E(iEns) EwGIC = EwGIC + wEns(iEns)*E(iEns)
end do end do
!------------------------------------------------------------------------ !------------------------------------------------------------------------
@ -157,7 +157,7 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
! Dump results ! Dump results
!------------------------------------------------------------------------ !------------------------------------------------------------------------
call print_restricted_individual_energy(nEns,Ew,EwGOC,ET(:),EV(:),EJ(:),Ex(:),Ec(:),Exc(:), & call print_restricted_individual_energy(nEns,Ew,EwGIC,ET(:),EV(:),EJ(:),Ex(:),Ec(:),Exc(:), &
ExDD(:),EcDD(:),ExcDD(:),E(:), & ExDD(:),EcDD(:),ExcDD(:),E(:), &
Om(:),Omx(:),Omc(:),Omxc(:),OmxDD(:),OmcDD(:),OmxcDD(:)) Om(:),Omx(:),Omc(:),Omxc(:),OmxDD(:),OmcDD(:),OmxcDD(:))