mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:35:36 +01:00
DD eLDA
This commit is contained in:
parent
0667c8c5fd
commit
ddc92cfd81
22
input/dft
22
input/dft
@ -1,14 +1,24 @@
|
||||
# Restricted or unrestricted KS calculation
|
||||
GOK-RKS
|
||||
# exchange rung: Hartree = 0, LDA = 1 (RS51,S51), GGA = 2(G96,B88), hybrid = 4, Hartree-Fock = 666
|
||||
1 RS51
|
||||
# correlation rung: Hartree = 0, LDA = 1 (W38,VWN5,C16,LF19), GGA = 2(LYP), hybrid = 4(B3LYP), Hartree-Fock = 666
|
||||
# exchange rung:
|
||||
# Hartree = 0
|
||||
# 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
|
||||
# quadrature grid SG-n
|
||||
1
|
||||
# Number of states in ensemble (nEns)
|
||||
2
|
||||
# Ensemble weights: wEns(1),...,wEns(nEns-1)
|
||||
0.00000 0.00000
|
||||
# eKS: maxSCF thresh DIIS n_diis guess_type ortho_type
|
||||
64 0.0000001 T 5 1 1
|
||||
0.50000 0.00000
|
||||
# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
|
||||
64 0.0000001 T 5 1 1
|
||||
|
||||
@ -29,11 +29,11 @@ subroutine RMFL20_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex)
|
||||
|
||||
! Cx coefficient for Slater LDA exchange
|
||||
|
||||
Cx0 = -(4d0/3d0)*(1d0/pi)**(1d0/3d0)
|
||||
Cx1 = -(176d0/105d0)*(1d0/pi)**(1d0/3d0)
|
||||
CxLDA = -(3d0/4d0)*(3d0/pi)**(1d0/3d0)
|
||||
Cx0 = - (4d0/3d0)*(1d0/pi)**(1d0/3d0)
|
||||
Cx1 = - (176d0/105d0)*(1d0/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
|
||||
|
||||
|
||||
@ -28,13 +28,13 @@ subroutine RMFL20_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
|
||||
|
||||
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)
|
||||
Cx1 = -(176d0/105d0)*(1d0/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
|
||||
|
||||
|
||||
@ -34,7 +34,7 @@ subroutine RS51_lda_exchange_energy(nGrid,weight,rho,Ex)
|
||||
|
||||
if(r > threshold) then
|
||||
|
||||
Ex = Ex + weight(iG)*Cx*r**(4d0/3d0)
|
||||
Ex = Ex + weight(iG)*Cx*r**(4d0/3d0)
|
||||
|
||||
endif
|
||||
|
||||
|
||||
@ -35,8 +35,7 @@ subroutine lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow
|
||||
|
||||
case ('RMFL20')
|
||||
|
||||
! call MFL20_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight(:),rhow(:),ExDD(:))
|
||||
ExDD(:) = 0d0
|
||||
call RMFL20_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight(:),rhow(:),ExDD(:))
|
||||
|
||||
case default
|
||||
|
||||
|
||||
@ -29,7 +29,7 @@ subroutine lda_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,rho,Ex
|
||||
|
||||
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
|
||||
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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) :: EV(nEns)
|
||||
double precision,intent(in) :: EJ(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) :: Ex(nEns), Ec(nEns), Exc(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) :: Om(nEns)
|
||||
|
||||
@ -25,7 +28,7 @@ subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A50)') ' Individual Kinetic energies'
|
||||
write(*,'(A50)') ' Individual kinetic energies'
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
do iEns=1,nEns
|
||||
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(*,'(A50)') ' Individual Potential energies'
|
||||
write(*,'(A50)') ' Individual potential energies'
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
do iEns=1,nEns
|
||||
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(*,'(A60)') '-------------------------------------------------'
|
||||
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)') ' c ensemble derivative ',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)') ' x ensemble derivative state ',iEns,': ',ExDD(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 state ',iEns,': ',ExcDD(iEns),' au'
|
||||
write(*,*)
|
||||
end do
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! 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'
|
||||
end do
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
|
||||
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
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
|
||||
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
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
@ -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
|
||||
|
||||
read(1,*)
|
||||
read(1,*)
|
||||
read(1,*)
|
||||
read(1,*)
|
||||
read(1,*)
|
||||
read(1,*)
|
||||
read(1,*) x_rung,x_DFA
|
||||
|
||||
! CORRELATION: read rung of Jacob's ladder
|
||||
|
||||
read(1,*)
|
||||
read(1,*)
|
||||
read(1,*)
|
||||
read(1,*)
|
||||
read(1,*)
|
||||
read(1,*)
|
||||
read(1,*) c_rung,c_DFA
|
||||
|
||||
|
||||
@ -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 :: EV(nEns)
|
||||
double precision :: EJ(nEns)
|
||||
double precision :: Ex(nEns),Ec(nEns),Exc(nEns)
|
||||
double precision :: ExDD(nEns),EcDD(nEns),ExcDD(nEns)
|
||||
double precision :: Ex(nEns), Ec(nEns), Exc(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
|
||||
|
||||
@ -126,7 +128,17 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
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
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
@ -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(:), &
|
||||
ExDD(:),EcDD(:),ExcDD(:),E(:),Om(:))
|
||||
ExDD(:),EcDD(:),ExcDD(:),E(:), &
|
||||
Om(:),Omx(:),Omc(:),Omxc(:),OmxDD(:),OmcDD(:),OmxcDD(:))
|
||||
|
||||
end subroutine restricted_individual_energy
|
||||
|
||||
@ -30,7 +30,7 @@ subroutine restricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGr
|
||||
|
||||
Ec(:) = 0d0
|
||||
|
||||
case ('VWN5')
|
||||
case ('RVWN5')
|
||||
|
||||
Ec(:) = 0d0
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user