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fix bug in print energy eDFT

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This commit is contained in:
Pierre-Francois Loos 2020-03-27 20:46:13 +01:00
parent 1b690334d2
commit 59d798afc9
9 changed files with 61 additions and 131 deletions
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69
input/basis
View File

@ -1,62 +1,27 @@
1 14 1 5
S 3 S 3
1 82.6400000 0.0020060 1 13.0100000 0.0196850
2 12.4100000 0.0153430 2 1.9620000 0.1379770
3 2.8240000 0.0755790 3 0.4446000 0.4781480
S 1 S 1
1 0.7977000 1.0000000 1 0.1220000 1.0000000
S 1 S 1
1 0.2581000 1.0000000 1 0.0297400 1.0000000
S 1
1 0.0898900 1.0000000
S 1
1 0.0236300 1.0000000
P 1 P 1
1 2.2920000 1.0000000 1 0.7270000 1.0000000
P 1 P 1
1 0.8380000 1.0000000 1 0.1410000 1.0000000
P 1 2 5
1 0.2920000 1.0000000
P 1
1 0.0848000 1.0000000
D 1
1 2.0620000 1.0000000
D 1
1 0.6620000 1.0000000
D 1
1 0.1900000 1.0000000
F 1
1 1.3970000 1.0000000
F 1
1 0.3600000 1.0000000
2 14
S 3 S 3
1 82.6400000 0.0020060 1 13.0100000 0.0196850
2 12.4100000 0.0153430 2 1.9620000 0.1379770
3 2.8240000 0.0755790 3 0.4446000 0.4781480
S 1 S 1
1 0.7977000 1.0000000 1 0.1220000 1.0000000
S 1 S 1
1 0.2581000 1.0000000 1 0.0297400 1.0000000
S 1
1 0.0898900 1.0000000
S 1
1 0.0236300 1.0000000
P 1 P 1
1 2.2920000 1.0000000 1 0.7270000 1.0000000
P 1 P 1
1 0.8380000 1.0000000 1 0.1410000 1.0000000
P 1
1 0.2920000 1.0000000
P 1
1 0.0848000 1.0000000
D 1
1 2.0620000 1.0000000
D 1
1 0.6620000 1.0000000
D 1
1 0.1900000 1.0000000
F 1
1 1.3970000 1.0000000
F 1
1 0.3600000 1.0000000

4
input/dft
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@ -6,14 +6,14 @@
# GGA = 2: # GGA = 2:
# Hybrid = 4 # Hybrid = 4
# Hartree-Fock = 666 # Hartree-Fock = 666
1 RMFL20 666 HF
# correlation rung: # correlation rung:
# Hartree = 0 # Hartree = 0
# LDA = 1: RVWN5,RMFL20 # LDA = 1: RVWN5,RMFL20
# GGA = 2: # GGA = 2:
# Hybrid = 4: # Hybrid = 4:
# Hartree-Fock = 666 # Hartree-Fock = 666
1 RMFL20 666 HF
# quadrature grid SG-n # quadrature grid SG-n
1 1
# Number of states in ensemble (nEns) # Number of states in ensemble (nEns)

69
input/weight
View File

@ -1,62 +1,27 @@
1 14 1 5
S 3 S 3
1 82.6400000 0.0020060 1 13.0100000 0.0196850
2 12.4100000 0.0153430 2 1.9620000 0.1379770
3 2.8240000 0.0755790 3 0.4446000 0.4781480
S 1 S 1
1 0.7977000 1.0000000 1 0.1220000 1.0000000
S 1 S 1
1 0.2581000 1.0000000 1 0.0297400 1.0000000
S 1
1 0.0898900 1.0000000
S 1
1 0.0236300 1.0000000
P 1 P 1
1 2.2920000 1.0000000 1 0.7270000 1.0000000
P 1 P 1
1 0.8380000 1.0000000 1 0.1410000 1.0000000
P 1 2 5
1 0.2920000 1.0000000
P 1
1 0.0848000 1.0000000
D 1
1 2.0620000 1.0000000
D 1
1 0.6620000 1.0000000
D 1
1 0.1900000 1.0000000
F 1
1 1.3970000 1.0000000
F 1
1 0.3600000 1.0000000
2 14
S 3 S 3
1 82.6400000 0.0020060 1 13.0100000 0.0196850
2 12.4100000 0.0153430 2 1.9620000 0.1379770
3 2.8240000 0.0755790 3 0.4446000 0.4781480
S 1 S 1
1 0.7977000 1.0000000 1 0.1220000 1.0000000
S 1 S 1
1 0.2581000 1.0000000 1 0.0297400 1.0000000
S 1
1 0.0898900 1.0000000
S 1
1 0.0236300 1.0000000
P 1 P 1
1 2.2920000 1.0000000 1 0.7270000 1.0000000
P 1 P 1
1 0.8380000 1.0000000 1 0.1410000 1.0000000
P 1
1 0.2920000 1.0000000
P 1
1 0.0848000 1.0000000
D 1
1 2.0620000 1.0000000
D 1
1 0.6620000 1.0000000
D 1
1 0.1900000 1.0000000
F 1
1 1.3970000 1.0000000
F 1
1 0.3600000 1.0000000

24
src/QuAcK/excitation_density_Tmatrix.f90
View File

@ -73,10 +73,10 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
do c=nO+1,nBas-nR do c=nO+1,nBas-nR
do d=c,nBas-nR do d=c,nBas-nR
cd = cd + 1 cd = cd + 1
rho2(p,a,ij) = rho2(p,a,ij) + ERI(p,nO+a,c,d)*X2(cd,ij) ! rho2(p,a,ij) = rho2(p,a,ij) + ERI(p,nO+a,c,d)*X2(cd,ij)
! rho2(p,a,ij) = rho2(p,a,ij) & rho2(p,a,ij) = rho2(p,a,ij) &
! + (ERI(p,nO+a,c,d) + ERI(p,nO+a,d,c))*X2(cd,ij) & + (ERI(p,nO+a,c,d) + ERI(p,nO+a,d,c))*X2(cd,ij) &
! /sqrt((1d0 + Kronecker_delta(p,nO+a))*(1d0 + Kronecker_delta(c,d))) /sqrt((1d0 + Kronecker_delta(p,nO+a))*(1d0 + Kronecker_delta(c,d)))
end do end do
end do end do
@ -84,10 +84,10 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
do k=nC+1,nO do k=nC+1,nO
do l=k,nO do l=k,nO
kl = kl + 1 kl = kl + 1
rho2(p,a,ij) = rho2(p,a,ij) + ERI(p,nO+a,k,l)*Y2(kl,ij) ! rho2(p,a,ij) = rho2(p,a,ij) + ERI(p,nO+a,k,l)*Y2(kl,ij)
! rho2(p,a,ij) = rho2(p,a,ij) & rho2(p,a,ij) = rho2(p,a,ij) &
! + (ERI(p,nO+a,k,l) + ERI(p,nO+a,l,k))*Y2(kl,ij) & + (ERI(p,nO+a,k,l) + ERI(p,nO+a,l,k))*Y2(kl,ij) &
! /sqrt((1d0 + Kronecker_delta(p,nO+a))*(1d0 + Kronecker_delta(k,l))) /sqrt((1d0 + Kronecker_delta(p,nO+a))*(1d0 + Kronecker_delta(k,l)))
end do end do
end do end do
@ -113,7 +113,7 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
do c=nO+1,nBas-nR do c=nO+1,nBas-nR
do d=c+1,nBas-nR do d=c+1,nBas-nR
cd = cd + 1 cd = cd + 1
rho1(p,i,ab) = rho1(p,i,ab) + (2d0+1d0/sqrt(2d0))*(ERI(p,i,c,d) - ERI(p,i,d,c))*X1(cd,ab) rho1(p,i,ab) = rho1(p,i,ab) + 1.5d0*(ERI(p,i,c,d) - ERI(p,i,d,c))*X1(cd,ab)
end do end do
end do end do
@ -121,7 +121,7 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
do k=nC+1,nO do k=nC+1,nO
do l=k+1,nO do l=k+1,nO
kl = kl + 1 kl = kl + 1
rho1(p,i,ab) = rho1(p,i,ab) + (2d0+1d0/sqrt(2d0))*(ERI(p,i,k,l) - ERI(p,i,l,k))*Y1(kl,ab) rho1(p,i,ab) = rho1(p,i,ab) + 1.5d0*(ERI(p,i,k,l) - ERI(p,i,l,k))*Y1(kl,ab)
end do end do
end do end do
@ -135,7 +135,7 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
do c=nO+1,nBas-nR do c=nO+1,nBas-nR
do d=c+1,nBas-nR do d=c+1,nBas-nR
cd = cd + 1 cd = cd + 1
rho2(p,a,ij) = rho2(p,a,ij) + (ERI(p,nO+a,c,d) - ERI(p,nO+a,d,c))*X2(cd,ij) rho2(p,a,ij) = rho2(p,a,ij) + 0.5d0*(ERI(p,nO+a,c,d) - ERI(p,nO+a,d,c))*X2(cd,ij)
end do end do
end do end do
@ -143,7 +143,7 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
do k=nC+1,nO do k=nC+1,nO
do l=k+1,nO do l=k+1,nO
kl = kl + 1 kl = kl + 1
rho2(p,a,ij) = rho2(p,a,ij) + (ERI(p,nO+a,k,l) - ERI(p,nO+a,l,k))*Y2(kl,ij) rho2(p,a,ij) = rho2(p,a,ij) + 0.5d0*(ERI(p,nO+a,k,l) - ERI(p,nO+a,l,k))*Y2(kl,ij)
end do end do
end do end do

2
src/eDFT/RMFL20_lda_correlation_derivative_discontinuity.f90
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@ -42,7 +42,7 @@ subroutine RMFL20_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weigh
do iEns=1,nEns do iEns=1,nEns
call restricted_elda_correlation_energy(nEns,aMFL(:,iEns),nGrid,weight(:),rhow(:),dEcdw(iEns)) call restricted_elda_correlation_energy(aMFL(:,iEns),nGrid,weight(:),rhow(:),dEcdw(iEns))
end do end do

2
src/eDFT/RMFL20_lda_correlation_energy.f90
View File

@ -43,7 +43,7 @@ subroutine RMFL20_lda_correlation_energy(nEns,wEns,nGrid,weight,rho,Ec)
do iEns=1,nEns do iEns=1,nEns
call restricted_elda_correlation_energy(nEns,aMFL(:,iEns),nGrid,weight(:),rho(:),EceLDA(iEns)) call restricted_elda_correlation_energy(aMFL(:,iEns),nGrid,weight(:),rho(:),EceLDA(iEns))
end do end do

9
src/eDFT/print_restricted_individual_energy.f90
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@ -1,4 +1,4 @@
subroutine print_restricted_individual_energy(nEns,Ew,EwGIC,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,ExcDD,E, & subroutine print_restricted_individual_energy(nEns,ENuc,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
@ -9,6 +9,7 @@ subroutine print_restricted_individual_energy(nEns,Ew,EwGIC,ET,EV,EJ,Ex,Ec,Exc,E
! Input variables ! Input variables
integer,intent(in) :: nEns integer,intent(in) :: nEns
double precision,intent(in) :: ENuc
double precision,intent(in) :: Ew double precision,intent(in) :: Ew
double precision,intent(in) :: EwGIC double precision,intent(in) :: EwGIC
double precision,intent(in) :: ET(nEns) double precision,intent(in) :: ET(nEns)
@ -32,8 +33,8 @@ subroutine print_restricted_individual_energy(nEns,Ew,EwGIC,ET,EV,EJ,Ex,Ec,Exc,E
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
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 + ENuc,' au'
write(*,'(A44,F16.10,A3)') ' GIC Ensemble energy: ',EwGIC,' au' write(*,'(A44,F16.10,A3)') ' GIC Ensemble energy: ',EwGIC + ENuc,' au'
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
write(*,*) write(*,*)
@ -126,7 +127,7 @@ subroutine print_restricted_individual_energy(nEns,Ew,EwGIC,ET,EV,EJ,Ex,Ec,Exc,E
write(*,'(A60)') ' INDIVIDUAL AND EXCITATION ENERGIES' write(*,'(A60)') ' INDIVIDUAL AND EXCITATION ENERGIES'
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
do iEns=1,nEns do iEns=1,nEns
write(*,'(A40,I2,A2,F16.10,A3)') ' Individual energy state ',iEns,': ',E(iEns),' au' write(*,'(A40,I2,A2,F16.10,A3)') ' Individual energy state ',iEns,': ',E(iEns) + ENuc,' au'
end do end do
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'

3
src/eDFT/restricted_elda_correlation_energy.f90
View File

@ -1,4 +1,4 @@
subroutine restricted_elda_correlation_energy(nEns,aMFL,nGrid,weight,rho,Ec) subroutine restricted_elda_correlation_energy(aMFL,nGrid,weight,rho,Ec)
! Compute the restricted LDA correlation energy of 2-glomium for various states ! Compute the restricted LDA correlation energy of 2-glomium for various states
@ -7,7 +7,6 @@ subroutine restricted_elda_correlation_energy(nEns,aMFL,nGrid,weight,rho,Ec)
! Input variables ! Input variables
integer,intent(in) :: nEns
double precision,intent(in) :: aMFL(3) double precision,intent(in) :: aMFL(3)
integer,intent(in) :: nGrid integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: weight(nGrid)

10
src/eDFT/restricted_individual_energy.f90
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@ -121,9 +121,9 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
!------------------------------------------------------------------------ !------------------------------------------------------------------------
do iEns=1,nEns do iEns=1,nEns
Exc(iEns) = Ex(iEns) + Ec(iEns) Exc(iEns) = Ex(iEns) + Ec(iEns)
E(iEns) = ENuc + ET(iEns) + EV(iEns) + EJ(iEns) & E(iEns) = ET(iEns) + EV(iEns) + EJ(iEns) &
+ Ex(iEns) + Ec(iEns) + ExcDD(iEns) + Ex(iEns) + Ec(iEns) + ExcDD(iEns)
end do end do
!------------------------------------------------------------------------ !------------------------------------------------------------------------
@ -157,8 +157,8 @@ 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,EwGIC,ET(:),EV(:),EJ(:),Ex(:),Ec(:),Exc(:), & call print_restricted_individual_energy(nEns,ENuc,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(:))
end subroutine restricted_individual_energy end subroutine restricted_individual_energy