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adding Ncentered for correlation

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This commit is contained in:
Pierre-Francois Loos 2021-10-14 10:38:53 +02:00
parent 09c43513e5
commit e6ae8b0001
9 changed files with 39 additions and 23 deletions
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4
input/dft
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@ -28,9 +28,9 @@
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)
0.0 0.0 0.0 0.0
# N-centered? # N-centered?
F F
# Parameters for CC weight-dependent exchange functional # Parameters for CC weight-dependent exchange functional
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
src/eDFT/US51_lda_exchange_individual_energy.f90
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@ -61,7 +61,6 @@ subroutine US51_lda_exchange_individual_energy(nGrid,weight,rhow,rho,doNcentered
endif endif
Ex = Exrr + ExrI + ExrrI Ex = Exrr + ExrI + ExrrI
end subroutine US51_lda_exchange_individual_energy end subroutine US51_lda_exchange_individual_energy

8
src/eDFT/UVWN3_lda_correlation_individual_energy.f90
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@ -1,4 +1,4 @@
subroutine UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec) subroutine UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcentered,kappa,Ec)
! Compute VWN3 LDA correlation potential ! Compute VWN3 LDA correlation potential
@ -12,6 +12,8 @@ subroutine UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: weight(nGrid)
double precision,intent(in) :: rhow(nGrid,nspin) double precision,intent(in) :: rhow(nGrid,nspin)
double precision,intent(in) :: rho(nGrid,nspin) double precision,intent(in) :: rho(nGrid,nspin)
logical,intent(in) :: doNcentered
double precision,intent(in) :: kappa
! Local variables ! Local variables
@ -197,6 +199,10 @@ subroutine UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
end do end do
! De-scaling for N-centered
if(doNcentered) Ec(:) = kappa*Ec(:)
Ec(2) = Ec(2) - Ec(1) - Ec(3) Ec(2) = Ec(2) - Ec(1) - Ec(3)
end subroutine UVWN3_lda_correlation_individual_energy end subroutine UVWN3_lda_correlation_individual_energy

8
src/eDFT/UVWN5_lda_correlation_individual_energy.f90
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@ -1,4 +1,4 @@
subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec) subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcentered,kappa,Ec)
! Compute VWN5 LDA correlation potential ! Compute VWN5 LDA correlation potential
@ -12,6 +12,8 @@ subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: weight(nGrid)
double precision,intent(in) :: rhow(nGrid,nspin) double precision,intent(in) :: rhow(nGrid,nspin)
double precision,intent(in) :: rho(nGrid,nspin) double precision,intent(in) :: rho(nGrid,nspin)
logical,intent(in) :: doNcentered
double precision,intent(in) :: kappa
! Local variables ! Local variables
@ -197,6 +199,10 @@ subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
end do end do
! De-scaling for N-centered
if(doNcentered) Ec(:) = kappa*Ec(:)
Ec(2) = Ec(2) - Ec(1) - Ec(3) Ec(2) = Ec(2) - Ec(1) - Ec(3)
end subroutine UVWN5_lda_correlation_individual_energy end subroutine UVWN5_lda_correlation_individual_energy

3
src/eDFT/read_options_dft.f90
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@ -140,11 +140,8 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,
wEns(2) = (nEl(1)/nEl(2))*wEns(2) wEns(2) = (nEl(1)/nEl(2))*wEns(2)
wEns(3) = (nEl(1)/nEl(3))*wEns(3) wEns(3) = (nEl(1)/nEl(3))*wEns(3)
else else
! wEns(1) = 1d0 - nEl(2)/nEl(1)*wEns(2) - nEl(3)/nEl(1)*wEns(3)
wEns(1) = 1d0 - wEns(2) - wEns(3) wEns(1) = 1d0 - wEns(2) - wEns(3)
end if end if

3
src/eDFT/unrestricted_correlation_derivative_discontinuity.f90
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@ -1,4 +1,4 @@
subroutine unrestricted_correlation_derivative_discontinuity(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,Ec) subroutine unrestricted_correlation_derivative_discontinuity(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,kappa,Ec)
! Compute the correlation part of the derivative discontinuity ! Compute the correlation part of the derivative discontinuity
@ -15,6 +15,7 @@ subroutine unrestricted_correlation_derivative_discontinuity(rung,DFA,nEns,wEns,
double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: weight(nGrid)
double precision,intent(in) :: rhow(nGrid,nspin) double precision,intent(in) :: rhow(nGrid,nspin)
double precision,intent(in) :: drhow(ncart,nGrid,nspin) double precision,intent(in) :: drhow(ncart,nGrid,nspin)
double precision,intent(in) :: kappa(nEns)
! Local variables ! Local variables

8
src/eDFT/unrestricted_correlation_individual_energy.f90
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@ -1,4 +1,5 @@
subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ec) subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho, &
doNcentered,kappa,Ec)
! Compute the correlation energy of individual states ! Compute the correlation energy of individual states
@ -18,6 +19,8 @@ subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns
double precision,intent(in) :: drhow(ncart,nGrid,nspin) double precision,intent(in) :: drhow(ncart,nGrid,nspin)
double precision,intent(in) :: rho(nGrid,nspin) double precision,intent(in) :: rho(nGrid,nspin)
double precision,intent(in) :: drho(ncart,nGrid,nspin) double precision,intent(in) :: drho(ncart,nGrid,nspin)
logical,intent(in) :: doNcentered
double precision,intent(in) :: kappa
! Local variables ! Local variables
@ -41,7 +44,8 @@ subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns
case(1) case(1)
call unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,Ec) call unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho, &
doNcentered,kappa,Ec)
! GGA functionals ! GGA functionals

18
src/eDFT/unrestricted_individual_energy.f90
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@ -123,16 +123,16 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
if(doNcentered) then if(doNcentered) then
EJ(1,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,1))) & EJ(1,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,1))) &
-0.5d0*kappa(iEns)*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,1))) - 0.5d0*kappa(iEns)*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,1)))
EJ(2,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,2))) & EJ(2,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,2))) &
+ kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,1))) & + kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,1))) &
-0.5d0*kappa(iEns)*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,2))) & - 0.5d0*kappa(iEns)*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,2))) &
- 0.5d0*kappa(iEns)*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,1))) - 0.5d0*kappa(iEns)*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,1)))
EJ(3,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,2))) & EJ(3,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,2))) &
-0.5d0*kappa(iEns)*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2))) - 0.5d0*kappa(iEns)*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2)))
else else
@ -212,7 +212,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
do iEns=1,nEns do iEns=1,nEns
call unrestricted_correlation_individual_energy(c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight, & call unrestricted_correlation_individual_energy(c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight, &
rhow,drhow,rho(:,:,iEns),drho(:,:,:,iEns),Ec(:,iEns)) rhow,drhow,rho(:,:,iEns),drho(:,:,:,iEns),kappa(iEns),Ec(:,iEns))
end do end do
!------------------------------------------------------------------------ !------------------------------------------------------------------------
@ -231,7 +231,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
rhow(:,ispin),drhow(:,:,ispin),Cx_choice,doNcentered,kappa,ExDD(ispin,:)) rhow(:,ispin),drhow(:,:,ispin),Cx_choice,doNcentered,kappa,ExDD(ispin,:))
end do end do
call unrestricted_correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,EcDD) call unrestricted_correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,kappa,EcDD)
ExcDD(1,:) = ExDD(1,:) + EcDD(1,:) ExcDD(1,:) = ExDD(1,:) + EcDD(1,:)
ExcDD(2,:) = EcDD(2,:) ExcDD(2,:) = EcDD(2,:)

9
src/eDFT/unrestricted_lda_correlation_individual_energy.f90
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@ -1,4 +1,5 @@
subroutine unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,Ec) subroutine unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho, &
doNcentered,kappa,Ec)
! Compute LDA correlation energy for individual states ! Compute LDA correlation energy for individual states
@ -15,6 +16,8 @@ subroutine unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,
double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: weight(nGrid)
double precision,intent(in) :: rhow(nGrid,nspin) double precision,intent(in) :: rhow(nGrid,nspin)
double precision,intent(in) :: rho(nGrid,nspin) double precision,intent(in) :: rho(nGrid,nspin)
logical,intent(in) :: doNcentered
double precision,intent(in) :: kappa
! Output variables ! Output variables
@ -28,11 +31,11 @@ subroutine unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,
case ('VWN3') case ('VWN3')
call UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec) call UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcentered,kappa,Ec)
case ('VWN5') case ('VWN5')
call UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec) call UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcentered,kappa,Ec)
case default case default