LCPQ/quack
4
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-12-31 08:36:05 +01:00
Code Releases Activity

auxiliary energies

Browse Source
This commit is contained in:
Pierre-Francois Loos 2020-03-30 22:45:05 +02:00
parent f7fa1de9b3
commit bbc121c992
6 changed files with 108 additions and 12 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
include/parameters.h
View File

@ -18,6 +18,5 @@
double precision,parameter :: CxLDA = - (3d0/4d0)*(3d0/pi)**(1d0/3d0) double precision,parameter :: CxLDA = - (3d0/4d0)*(3d0/pi)**(1d0/3d0)
double precision,parameter :: Cx0 = - (4d0/3d0)*(1d0/pi)**(1d0/3d0) double precision,parameter :: Cx0 = - (4d0/3d0)*(1d0/pi)**(1d0/3d0)
! double precision,parameter :: Cx1 = - 0.904d0*(4d0/3d0)*(1d0/pi)**(1d0/3d0)
double precision,parameter :: Cx1 = - (176d0/105d0)*(1d0/pi)**(1d0/3d0) double precision,parameter :: Cx1 = - (176d0/105d0)*(1d0/pi)**(1d0/3d0)

6
input/dft
View File

@ -6,19 +6,19 @@
# GGA = 2: RB88 # GGA = 2: RB88
# 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)
2 2
# Ensemble weights: wEns(1),...,wEns(nEns-1) # Ensemble weights: wEns(1),...,wEns(nEns-1)
0.0000 0.00000 0.0000
# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type # GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
32 0.00001 T 5 1 1 32 0.00001 T 5 1 1

2
src/eDFT/GOK_RKS.f90
View File

@ -337,7 +337,7 @@ subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxS
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(:,:), & eps(:),Pw(:,:),rhow(:),drhow(:,:),J(:,:),Fx(:,:),FxHF(:,:), &
Fc(:,:),P(:,:,:),rho(:,:),drho(:,:,:),Ew,EwGIC,E(:),Om(:)) Fc(:,:),P(:,:,:),rho(:,:),drho(:,:,:),Ew,EwGIC,E(:),Om(:))
end subroutine GOK_RKS end subroutine GOK_RKS

46
src/eDFT/print_restricted_individual_energy.f90
View File

@ -1,5 +1,5 @@
subroutine print_restricted_individual_energy(nEns,ENuc,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,Eaux,ExDD,EcDD,ExcDD,E, &
Om,Omx,Omc,Omxc,OmxDD,OmcDD,OmxcDD) Om,Omx,Omc,Omxc,Omaux,OmxDD,OmcDD,OmxcDD)
! Print individual energies for eDFT calculation ! Print individual energies for eDFT calculation
@ -16,8 +16,10 @@ subroutine print_restricted_individual_energy(nEns,ENuc,Ew,EwGIC,ET,EV,EJ,Ex,Ec,
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) :: Eaux(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) :: Omx(nEns), Omc(nEns), Omxc(nEns)
double precision,intent(in) :: Omaux(nEns)
double precision,intent(in) :: OmxDD(nEns),OmcDD(nEns),OmxcDD(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)
@ -103,6 +105,19 @@ subroutine print_restricted_individual_energy(nEns,ENuc,Ew,EwGIC,ET,EV,EJ,Ex,Ec,
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
write(*,*) write(*,*)
!------------------------------------------------------------------------
! Auxiliary energies
!------------------------------------------------------------------------
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A60)') ' AUXILIARY KS ENERGIES'
write(*,'(A60)') '-------------------------------------------------'
do iEns=1,nEns
write(*,'(A40,I2,A2,F16.10,A3)') 'Auxiliary KS energy state ',iEns,': ',Eaux(iEns),' au'
end do
write(*,'(A60)') '-------------------------------------------------'
write(*,*)
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Compute derivative discontinuities ! Compute derivative discontinuities
!------------------------------------------------------------------------ !------------------------------------------------------------------------
@ -124,7 +139,32 @@ subroutine print_restricted_individual_energy(nEns,ENuc,Ew,EwGIC,ET,EV,EJ,Ex,Ec,
!------------------------------------------------------------------------ !------------------------------------------------------------------------
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
write(*,'(A60)') ' INDIVIDUAL AND EXCITATION ENERGIES' write(*,'(A60)') ' EXCITATION ENERGIES FROM AUXILIARY ENERGIES '
write(*,'(A60)') '-------------------------------------------------'
do iEns=2,nEns
write(*,'(A40,I2,A2,F16.10,A3)') ' Auxiliary excitation energy 1 ->',iEns,': ',Omaux(iEns)+OmxcDD(iEns),' au'
write(*,*)
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns), ' au'
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)') ' Auxiliary excitation energy 1 ->',iEns,': ',(Om(iEns)+OmxcDD(iEns))*HaToeV,' eV'
write(*,*)
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns)*HaToeV, ' eV'
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(*,*)
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A60)') ' EXCITATION ENERGIES FROM INDIVIDUAL 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) + ENuc,' au' write(*,'(A40,I2,A2,F16.10,A3)') ' Individual energy state ',iEns,': ',E(iEns) + ENuc,' au'

42
src/eDFT/restricted_auxiliary_energy.f90 Normal file
View File

@ -0,0 +1,42 @@
subroutine restricted_auxiliary_energy(nBas,nEns,nO,eps,Eaux)
! Compute the auxiliary KS energies
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nBas
integer,intent(in) :: nEns
integer,intent(in) :: nO
double precision,intent(in) :: eps(nBas)
! Local variables
integer :: iEns
! Output variables
double precision,intent(out) :: Eaux(nEns)
! Ground state density matrix
iEns = 1
Eaux(iEns) = 2d0*sum(eps(1:nO))
! Doubly-excited state density matrix
iEns = 2
if(nO > 1) then
Eaux(iEns) = 2d0*sum(eps(1:nO-1))
else
Eaux(iEns) = 0d0
end if
Eaux(iEns) = Eaux(iEns) + 2d0*eps(nO+1)
end subroutine restricted_auxiliary_energy

23
src/eDFT/restricted_individual_energy.f90
View File

@ -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,EwGIC,E,Om) nO,nV,T,V,ERI,ENuc,eps,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
@ -18,12 +18,14 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
double precision,intent(in) :: AO(nBas,nGrid) double precision,intent(in) :: AO(nBas,nGrid)
double precision,intent(in) :: dAO(ncart,nBas,nGrid) double precision,intent(in) :: dAO(ncart,nBas,nGrid)
integer,intent(in) :: nO,nV integer,intent(in) :: nO
integer,intent(in) :: nV
double precision,intent(in) :: T(nBas,nBas) double precision,intent(in) :: T(nBas,nBas)
double precision,intent(in) :: V(nBas,nBas) double precision,intent(in) :: V(nBas,nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
double precision,intent(in) :: eps(nBas)
double precision,intent(in) :: Pw(nBas,nBas) double precision,intent(in) :: Pw(nBas,nBas)
double precision,intent(in) :: rhow(nGrid) double precision,intent(in) :: rhow(nGrid)
double precision,intent(in) :: drhow(ncart,nGrid) double precision,intent(in) :: drhow(ncart,nGrid)
@ -45,8 +47,10 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
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 :: Eaux(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 :: Omx(nEns), Omc(nEns), Omxc(nEns)
double precision :: Omaux(nEns)
double precision :: OmxDD(nEns),OmcDD(nEns),OmxcDD(nEns) double precision :: OmxDD(nEns),OmcDD(nEns),OmxcDD(nEns)
double precision,external :: trace_matrix double precision,external :: trace_matrix
@ -106,6 +110,15 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
end do end do
!------------------------------------------------------------------------
! Compute auxiliary energies
!------------------------------------------------------------------------
call restricted_auxiliary_energy(nBas,nEns,nO,eps,Eaux)
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Compute derivative discontinuities ! Compute derivative discontinuities
!------------------------------------------------------------------------ !------------------------------------------------------------------------
@ -147,6 +160,8 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
Omc(iEns) = Ec(iEns) - Ec(1) Omc(iEns) = Ec(iEns) - Ec(1)
Omxc(iEns) = Exc(iEns) - Exc(1) Omxc(iEns) = Exc(iEns) - Exc(1)
Omaux(iEns) = Eaux(iENs) - Eaux(1)
OmxDD(iEns) = ExDD(iEns) - ExDD(1) OmxDD(iEns) = ExDD(iEns) - ExDD(1)
OmcDD(iEns) = EcDD(iEns) - EcDD(1) OmcDD(iEns) = EcDD(iEns) - EcDD(1)
OmxcDD(iEns) = ExcDD(iEns) - ExcDD(1) OmxcDD(iEns) = ExcDD(iEns) - ExcDD(1)
@ -158,7 +173,7 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
!------------------------------------------------------------------------ !------------------------------------------------------------------------
call print_restricted_individual_energy(nEns,ENuc,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(:), & Eaux(:),ExDD(:),EcDD(:),ExcDD(:),E(:), &
Om(:),Omx(:),Omc(:),Omxc(:),OmxDD(:),OmcDD(:),OmxcDD(:)) Om(:),Omx(:),Omc(:),Omxc(:),Omaux,OmxDD(:),OmcDD(:),OmxcDD(:))
end subroutine restricted_individual_energy end subroutine restricted_individual_energy