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DD eLDA

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This commit is contained in:
Pierre-Francois Loos 2020-03-17 11:29:20 +01:00
parent 0667c8c5fd
commit ddc92cfd81
10 changed files with 85 additions and 32 deletions
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22
input/dft
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@ -1,14 +1,24 @@
# Restricted or unrestricted KS calculation # Restricted or unrestricted KS calculation
GOK-RKS GOK-RKS
# exchange rung: Hartree = 0, LDA = 1 (RS51,S51), GGA = 2(G96,B88), hybrid = 4, Hartree-Fock = 666 # exchange rung:
1 RS51 # Hartree = 0
# correlation rung: Hartree = 0, LDA = 1 (W38,VWN5,C16,LF19), GGA = 2(LYP), hybrid = 4(B3LYP), Hartree-Fock = 666 # LDA = 1: RS51,S51,RMFL20
# GGA = 2: G96,B88
# Hybrid = 4
# Hartree-Fock = 666
1 RMFL20
# correlation rung:
# Hartree = 0
# LDA = 1: W38,VWN5,C16,RMFL20
# GGA = 2: LYP
# Hybrid = 4: B3LYP
# Hartree-Fock = 666
1 RVWN5 1 RVWN5
# quadrature grid SG-n # quadrature grid SG-n
1 1
# Number of states in ensemble (nEns) # Number of states in ensemble (nEns)
2 2
# Ensemble weights: wEns(1),...,wEns(nEns-1) # Ensemble weights: wEns(1),...,wEns(nEns-1)
0.00000 0.00000 0.50000 0.00000
# eKS: maxSCF thresh DIIS n_diis guess_type ortho_type # GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
64 0.0000001 T 5 1 1 64 0.0000001 T 5 1 1

8
src/eDFT/RMFL20_lda_exchange_energy.f90
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@ -29,11 +29,11 @@ subroutine RMFL20_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex)
! Cx coefficient for Slater LDA exchange ! Cx coefficient for Slater LDA exchange
Cx0 = -(4d0/3d0)*(1d0/pi)**(1d0/3d0) Cx0 = - (4d0/3d0)*(1d0/pi)**(1d0/3d0)
Cx1 = -(176d0/105d0)*(1d0/pi)**(1d0/3d0) Cx1 = - (176d0/105d0)*(1d0/pi)**(1d0/3d0)
CxLDA = -(3d0/4d0)*(3d0/pi)**(1d0/3d0) CxLDA = - (3d0/4d0)*(3d0/pi)**(1d0/3d0)
Cxw = CxLDA + wEns(1)*(Cx1 - Cx0) Cxw = CxLDA + wEns(2)*(Cx1 - Cx0)
! Compute LDA exchange energy ! Compute LDA exchange energy

4
src/eDFT/RMFL20_lda_exchange_potential.f90
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@ -28,13 +28,13 @@ subroutine RMFL20_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
double precision,intent(out) :: Fx(nBas,nBas) double precision,intent(out) :: Fx(nBas,nBas)
! Cx coefficient for Slater LDA exchange ! Weight-dependent Cx coefficient for RMFL20 exchange functional
Cx0 = -(4d0/3d0)*(1d0/pi)**(1d0/3d0) Cx0 = -(4d0/3d0)*(1d0/pi)**(1d0/3d0)
Cx1 = -(176d0/105d0)*(1d0/pi)**(1d0/3d0) Cx1 = -(176d0/105d0)*(1d0/pi)**(1d0/3d0)
CxLDA = -(3d0/4d0)*(3d0/pi)**(1d0/3d0) CxLDA = -(3d0/4d0)*(3d0/pi)**(1d0/3d0)
Cxw = CxLDA + wEns(1)*(Cx1 - Cx0) Cxw = CxLDA + wEns(2)*(Cx1 - Cx0)
! Compute LDA exchange matrix in the AO basis ! Compute LDA exchange matrix in the AO basis

2
src/eDFT/RS51_lda_exchange_energy.f90
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@ -34,7 +34,7 @@ subroutine RS51_lda_exchange_energy(nGrid,weight,rho,Ex)
if(r > threshold) then if(r > threshold) then
Ex = Ex + weight(iG)*Cx*r**(4d0/3d0) Ex = Ex + weight(iG)*Cx*r**(4d0/3d0)
endif endif

3
src/eDFT/lda_exchange_derivative_discontinuity.f90
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@ -35,8 +35,7 @@ subroutine lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow
case ('RMFL20') case ('RMFL20')
! call MFL20_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight(:),rhow(:),ExDD(:)) call RMFL20_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight(:),rhow(:),ExDD(:))
ExDD(:) = 0d0
case default case default

2
src/eDFT/lda_exchange_individual_energy.f90
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@ -29,7 +29,7 @@ subroutine lda_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,rho,Ex
case ('RMFL20') case ('RMFL20')
! call RMFL20_lda_exchange_individual_energy(nEns,wEns,nGrid,weight(:),rhow(:),rho(:),Ex) call RMFL20_lda_exchange_individual_energy(nEns,wEns,nGrid,weight(:),rhow(:),rho(:),Ex)
case default case default

43
src/eDFT/print_restricted_individual_energy.f90
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@ -1,4 +1,5 @@
subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,ExcDD,E,Om) subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,ExcDD,E, &
Om,Omx,Omc,Omxc,OmxDD,OmcDD,OmxcDD)
! Print individual energies for eDFT calculation ! Print individual energies for eDFT calculation
@ -11,8 +12,10 @@ subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,
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)
double precision,intent(in) :: Ex(nEns),Ec(nEns),Exc(nEns) double precision,intent(in) :: Ex(nEns), Ec(nEns), Exc(nEns)
double precision,intent(in) :: ExDD(nEns),EcDD(nEns),ExcDD(nEns) double precision,intent(in) :: ExDD(nEns), EcDD(nEns), ExcDD(nEns)
double precision,intent(in) :: Omx(nEns), Omc(nEns), Omxc(nEns)
double precision,intent(in) :: OmxDD(nEns),OmcDD(nEns),OmxcDD(nEns)
double precision,intent(in) :: E(nEns) double precision,intent(in) :: E(nEns)
double precision,intent(in) :: Om(nEns) double precision,intent(in) :: Om(nEns)
@ -25,7 +28,7 @@ subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,
!------------------------------------------------------------------------ !------------------------------------------------------------------------
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
write(*,'(A50)') ' Individual Kinetic energies' write(*,'(A50)') ' Individual kinetic energies'
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
do iEns=1,nEns do iEns=1,nEns
write(*,'(A40,I2,A2,F16.10,A3)') ' Kinetic energy state ',iEns,': ',ET(iEns),' au' write(*,'(A40,I2,A2,F16.10,A3)') ' Kinetic energy state ',iEns,': ',ET(iEns),' au'
@ -38,7 +41,7 @@ subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,
!------------------------------------------------------------------------ !------------------------------------------------------------------------
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
write(*,'(A50)') ' Individual Potential energies' write(*,'(A50)') ' Individual potential energies'
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
do iEns=1,nEns do iEns=1,nEns
write(*,'(A40,I2,A2,F16.10,A3)') ' Potential energy state ',iEns,': ',EV(iEns),' au' write(*,'(A40,I2,A2,F16.10,A3)') ' Potential energy state ',iEns,': ',EV(iEns),' au'
@ -93,12 +96,12 @@ subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,
write(*,'(A50)') ' Derivative discontinuities (DD) ' write(*,'(A50)') ' Derivative discontinuities (DD) '
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
do iEns=1,nEns do iEns=1,nEns
write(*,'(A40,I2,A2,F16.10,A3)') ' x ensemble derivative ',iEns,': ',ExDD(iEns), ' au' write(*,'(A40,I2,A2,F16.10,A3)') ' x ensemble derivative state ',iEns,': ',ExDD(iEns), ' au'
write(*,'(A40,I2,A2,F16.10,A3)') ' c ensemble derivative ',iEns,': ',EcDD(iEns), ' au' write(*,'(A40,I2,A2,F16.10,A3)') ' c ensemble derivative state ',iEns,': ',EcDD(iEns), ' au'
write(*,'(A40,I2,A2,F16.10,A3)') ' xc ensemble derivative ',iEns,': ',ExcDD(iEns),' au' write(*,'(A40,I2,A2,F16.10,A3)') ' xc ensemble derivative state ',iEns,': ',ExcDD(iEns),' au'
write(*,*)
end do end do
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
write(*,*)
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Total and Excitation energies ! Total and Excitation energies
@ -111,12 +114,30 @@ subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,
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),' au'
end do end do
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
do iEns=2,nEns do iEns=2,nEns
write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns),' au' write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns), ' au'
write(*,*)
write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(iEns), ' au'
write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(iEns), ' au'
write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',Omxc(iEns), ' au'
write(*,*)
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns), ' au'
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns), ' au'
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iEns),' au'
end do end do
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
do iEns=2,nEns do iEns=2,nEns
write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns)*HaToeV,' eV' write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns)*HaToeV, ' eV'
write(*,*)
write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(iEns)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(iEns)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',Omxc(iEns)*HaToeV, ' eV'
write(*,*)
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iEns)*HaToeV,' eV'
end do end do
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
write(*,*) write(*,*)

10
src/eDFT/read_options.f90
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@ -51,11 +51,21 @@ subroutine read_options(method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,maxSCF,th
! EXCHANGE: read rung of Jacob's ladder ! EXCHANGE: read rung of Jacob's ladder
read(1,*)
read(1,*)
read(1,*)
read(1,*)
read(1,*)
read(1,*) read(1,*)
read(1,*) x_rung,x_DFA read(1,*) x_rung,x_DFA
! CORRELATION: read rung of Jacob's ladder ! CORRELATION: read rung of Jacob's ladder
read(1,*)
read(1,*)
read(1,*)
read(1,*)
read(1,*)
read(1,*) read(1,*)
read(1,*) c_rung,c_DFA read(1,*) c_rung,c_DFA

21
src/eDFT/restricted_individual_energy.f90
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@ -42,8 +42,10 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
double precision :: ET(nEns) double precision :: ET(nEns)
double precision :: EV(nEns) double precision :: EV(nEns)
double precision :: EJ(nEns) double precision :: EJ(nEns)
double precision :: Ex(nEns),Ec(nEns),Exc(nEns) double precision :: Ex(nEns), Ec(nEns), Exc(nEns)
double precision :: ExDD(nEns),EcDD(nEns),ExcDD(nEns) double precision :: ExDD(nEns), EcDD(nEns), ExcDD(nEns)
double precision :: Omx(nEns), Omc(nEns), Omxc(nEns)
double precision :: OmxDD(nEns),OmcDD(nEns),OmxcDD(nEns)
double precision,external :: trace_matrix double precision,external :: trace_matrix
@ -126,7 +128,17 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
!------------------------------------------------------------------------ !------------------------------------------------------------------------
do iEns=1,nEns do iEns=1,nEns
Om(iEns) = E(iEns) - E(1)
Om(iEns) = E(iEns) - E(1)
Omx(iEns) = Ex(iEns) - Ex(1)
Omc(iEns) = Ec(iEns) - Ec(1)
Omxc(iEns) = Exc(iEns) - Exc(1)
OmxDD(iEns) = ExDD(iEns) - ExDD(1)
OmcDD(iEns) = EcDD(iEns) - EcDD(1)
OmxcDD(iEns) = ExcDD(iEns) - ExcDD(1)
end do end do
!------------------------------------------------------------------------ !------------------------------------------------------------------------
@ -134,6 +146,7 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
!------------------------------------------------------------------------ !------------------------------------------------------------------------
call print_restricted_individual_energy(nEns,ET(:),EV(:),EJ(:),Ex(:),Ec(:),Exc(:), & call print_restricted_individual_energy(nEns,ET(:),EV(:),EJ(:),Ex(:),Ec(:),Exc(:), &
ExDD(:),EcDD(:),ExcDD(:),E(:),Om(:)) ExDD(:),EcDD(:),ExcDD(:),E(:), &
Om(:),Omx(:),Omc(:),Omxc(:),OmxDD(:),OmcDD(:),OmxcDD(:))
end subroutine restricted_individual_energy end subroutine restricted_individual_energy

2
src/eDFT/restricted_lda_correlation_derivative_discontinuity.f90
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@ -30,7 +30,7 @@ subroutine restricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGr
Ec(:) = 0d0 Ec(:) = 0d0
case ('VWN5') case ('RVWN5')
Ec(:) = 0d0 Ec(:) = 0d0