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https://github.com/pfloos/quack
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restricted subroutines
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3502e5729e
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136
src/eDFT/print_restricted_individual_energy.f90
Normal file
136
src/eDFT/print_restricted_individual_energy.f90
Normal file
@ -0,0 +1,136 @@
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subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExLZ,EcLZ,ExcLZ,ExDD,EcDD,ExcDD,E,Om)
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! Print individual energies for eDFT calculation
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nEns
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double precision,intent(in) :: ET(nEns)
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double precision,intent(in) :: EV(nEns)
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double precision,intent(in) :: EJ(nEns)
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double precision,intent(in) :: Ex(nEns),Ec(nEns),Exc(nEns)
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double precision,intent(in) :: ExLZ,EcLZ,ExcLZ
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double precision,intent(in) :: ExDD(nEns),EcDD(nEns),ExcDD(nEns)
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double precision,intent(in) :: E(nEns)
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double precision,intent(in) :: Om(nEns)
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! Local variables
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integer :: iEns
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!------------------------------------------------------------------------
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! Kinetic energy
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!------------------------------------------------------------------------
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A50)') ' Individual Kinetic energies'
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write(*,'(A60)') '-------------------------------------------------'
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do iEns=1,nEns
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write(*,'(A40,I2,A2,F16.10,A3)') ' Kinetic energy state ',iEns,': ',ET(iEns),' au'
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end do
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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!------------------------------------------------------------------------
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! Potential energy
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!------------------------------------------------------------------------
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A50)') ' Individual Potential energies'
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write(*,'(A60)') '-------------------------------------------------'
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do iEns=1,nEns
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write(*,'(A40,I2,A2,F16.10,A3)') ' Potential energy state ',iEns,': ',EV(iEns),' au'
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end do
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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!------------------------------------------------------------------------
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! Hartree energy
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!------------------------------------------------------------------------
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A50)') ' Individual Hartree energies'
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write(*,'(A60)') '-------------------------------------------------'
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do iEns=1,nEns
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write(*,'(A40,I2,A2,F16.10,A3)') ' Hartree energy state ',iEns,': ',EJ(iEns),' au'
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end do
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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!------------------------------------------------------------------------
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! Exchange energy
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!------------------------------------------------------------------------
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A50)') ' Individual exchange energies'
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write(*,'(A60)') '-------------------------------------------------'
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do iEns=1,nEns
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write(*,'(A40,I2,A2,F16.10,A3)') ' Exchange energy state ',iEns,': ',Ex(iEns),' au'
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end do
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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!------------------------------------------------------------------------
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! Correlation energy
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!------------------------------------------------------------------------
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A50)') ' Individual correlation energies'
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write(*,'(A60)') '-------------------------------------------------'
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do iEns=1,nEns
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write(*,'(A40,I2,A2,F16.10,A3)') ' Correlation energy state ',iEns,': ',Ec(iEns),' au'
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end do
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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!------------------------------------------------------------------------
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! Compute Levy-Zahariev shift
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!------------------------------------------------------------------------
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,2X,2X,F16.10,A3)') ' x Levy-Zahariev shifts: ',ExLZ, ' au'
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write(*,'(A40,2X,2X,F16.10,A3)') ' c Levy-Zahariev shifts: ',EcLZ, ' au'
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write(*,'(A40,2X,2X,F16.10,A3)') ' xc Levy-Zahariev shifts: ',ExcLZ,' au'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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!------------------------------------------------------------------------
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! Compute derivative discontinuities
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!------------------------------------------------------------------------
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A50)') ' Derivative discontinuities (DD) '
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write(*,'(A60)') '-------------------------------------------------'
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do iEns=1,nEns
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write(*,'(A40,I2,A2,F16.10,A3)') ' x ensemble derivative ',iEns,': ',ExDD(iEns), ' au'
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write(*,'(A40,I2,A2,F16.10,A3)') ' c ensemble derivative ',iEns,': ',EcDD(iEns), ' au'
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write(*,'(A40,I2,A2,F16.10,A3)') ' xc ensemble derivative ',iEns,': ',ExcDD(iEns),' au'
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end do
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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!------------------------------------------------------------------------
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! Total and Excitation energies
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!------------------------------------------------------------------------
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A50)') ' Individual and excitation energies '
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write(*,'(A60)') '-------------------------------------------------'
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do iEns=1,nEns
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write(*,'(A40,I2,A2,F16.10,A3)') ' Individual energy state ',iEns,': ',E(iEns),' au'
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end do
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write(*,'(A60)') '-------------------------------------------------'
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do iEns=2,nEns
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write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns),' au'
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end do
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write(*,'(A60)') '-------------------------------------------------'
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do iEns=2,nEns
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write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns)*HaToeV,' eV'
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end do
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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end subroutine print_restricted_individual_energy
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68
src/eDFT/restricted_correlation_energy.f90
Normal file
68
src/eDFT/restricted_correlation_energy.f90
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@ -0,0 +1,68 @@
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subroutine restricted_correlation_energy(rung,DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
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! Compute the correlation energy
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: rung
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character(len=12),intent(in) :: DFA
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integer,intent(in) :: nEns
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double precision,intent(in) :: wEns(nEns)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: rho(nGrid)
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double precision,intent(in) :: drho(ncart,nGrid)
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! Local variables
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double precision :: EcLDA
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double precision :: EcGGA
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double precision :: aC
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! Output variables
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double precision,intent(out) :: Ec
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select case (rung)
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! Hartree calculation
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case(0)
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Ec = 0d0
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! LDA functionals
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case(1)
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call lda_correlation_energy(DFA,nEns,wEns(:),nGrid,weight(:),rho(:),Ec)
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! GGA functionals
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case(2)
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call gga_correlation_energy(DFA,nEns,wEns(:),nGrid,weight(:),rho(:),drho(:,:),Ec)
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! Hybrid functionals
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case(4)
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aC = 0.81d0
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call lda_correlation_energy(DFA,nEns,wEns(:),nGrid,weight(:),rho(:),EcLDA)
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call gga_correlation_energy(DFA,nEns,wEns(:),nGrid,weight(:),rho(:),drho(:,:),EcGGA)
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Ec = EcLDA + aC*(EcGGA - EcLDA)
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! Hartree-Fock calculation
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case(666)
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Ec = 0d0
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end select
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end subroutine restricted_correlation_energy
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75
src/eDFT/restricted_correlation_potential.f90
Normal file
75
src/eDFT/restricted_correlation_potential.f90
Normal file
@ -0,0 +1,75 @@
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subroutine restricted_correlation_potential(rung,DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
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! Compute the correlation potential
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: rung
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character(len=12),intent(in) :: DFA
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integer,intent(in) :: nEns
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double precision,intent(in) :: wEns(nEns)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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integer,intent(in) :: nBas
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double precision,intent(in) :: AO(nBas,nGrid)
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double precision,intent(in) :: dAO(ncart,nBas,nGrid)
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double precision,intent(in) :: rho(nGrid)
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double precision,intent(in) :: drho(ncart,nGrid)
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! Local variables
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double precision,allocatable :: FcLDA(:,:)
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double precision,allocatable :: FcGGA(:,:)
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double precision :: aC
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! Output variables
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double precision,intent(out) :: Fc(nBas,nBas)
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! Memory allocation
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select case (rung)
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! Hartree calculation
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case(0)
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Fc(:,:) = 0d0
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! LDA functionals
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case(1)
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call lda_correlation_potential(DFA,nEns,wEns(:),nGrid,weight(:),nBas,AO(:,:),rho(:),Fc(:,:))
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! GGA functionals
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case(2)
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call gga_correlation_potential(DFA,nEns,wEns(:),nGrid,weight(:),nBas,AO(:,:),dAO(:,:,:),rho(:),drho(:,:),Fc(:,:))
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! Hybrid functionals
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case(4)
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allocate(FcLDA(nBas,nBas),FcGGA(nBas,nBas))
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aC = 0.81d0
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call lda_correlation_potential(DFA,nEns,wEns(:),nGrid,weight(:),nBas,AO(:,:),rho(:),FcLDA(:,:))
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call gga_correlation_potential(DFA,nEns,wEns(:),nGrid,weight(:),nBas,AO(:,:),dAO(:,:,:),rho(:),drho(:,:),FcGGA(:,:))
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Fc(:,:) = FcLDA(:,:) + aC*(FcGGA(:,:) - FcLDA(:,:))
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! Hartree-Fock calculation
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case(666)
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Fc(:,:) = 0d0
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end select
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end subroutine restricted_correlation_potential
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146
src/eDFT/restricted_individual_energy.f90
Normal file
146
src/eDFT/restricted_individual_energy.f90
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@ -0,0 +1,146 @@
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subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO, &
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nO,nV,T,V,ERI,ENuc,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,E,Om)
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! Compute individual energies as well as excitation energies
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: x_rung,c_rung
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character(len=12),intent(in) :: x_DFA,c_DFA
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integer,intent(in) :: nEns
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double precision,intent(in) :: wEns(nEns)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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integer,intent(in) :: nBas
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double precision,intent(in) :: AO(nBas,nGrid)
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double precision,intent(in) :: dAO(ncart,nBas,nGrid)
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integer,intent(in) :: nO,nV
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double precision,intent(in) :: T(nBas,nBas)
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double precision,intent(in) :: V(nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: Pw(nBas,nBas)
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double precision,intent(in) :: rhow(nGrid)
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double precision,intent(in) :: drhow(ncart,nGrid)
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double precision,intent(in) :: P(nBas,nBas,nEns)
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double precision,intent(in) :: rho(nGrid,nEns)
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double precision,intent(in) :: drho(ncart,nGrid,nEns)
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double precision,intent(in) :: J(nBas,nBas)
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double precision,intent(in) :: Fx(nBas,nBas)
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double precision,intent(in) :: FxHF(nBas,nBas)
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double precision,intent(in) :: Fc(nBas,nBas)
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! Local variables
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double precision :: ET(nEns)
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double precision :: EV(nEns)
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double precision :: EJ(nEns)
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double precision :: Ex(nEns),Ec(nEns),Exc(nEns)
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double precision :: ExLZ,EcLZ,ExcLZ
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double precision :: ExDD(nEns),EcDD(nEns),ExcDD(nEns)
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double precision,external :: trace_matrix
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integer :: iEns
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! Output variables
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double precision,intent(out) :: E(nEns)
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double precision,intent(out) :: Om(nEns)
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!------------------------------------------------------------------------
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! Kinetic energy
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!------------------------------------------------------------------------
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do iEns=1,nEns
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ET(iEns) = trace_matrix(nBas,matmul(P(:,:,iEns),T(:,:)))
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end do
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!------------------------------------------------------------------------
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! Potential energy
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!------------------------------------------------------------------------
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do iEns=1,nEns
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EV(iEns) = trace_matrix(nBas,matmul(P(:,:,iEns),V(:,:)))
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end do
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!------------------------------------------------------------------------
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! Hartree energy
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!------------------------------------------------------------------------
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do iEns=1,nEns
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call hartree_coulomb(nBas,P(:,:,iEns),ERI,J(:,:))
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EJ(iEns) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,iEns),J(:,:)))
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end do
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!------------------------------------------------------------------------
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! Exchange energy
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!------------------------------------------------------------------------
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do iEns=1,nEns
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call exchange_potential(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),nBas,P(:,:,iEns),ERI(:,:,:,:), &
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AO(:,:),dAO(:,:,:),rho(:,iEns),drho(:,:,iEns),Fx(:,:),FxHF(:,:))
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call exchange_energy(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),nBas,P(:,:,iEns),FxHF(:,:), &
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rho(:,iEns),drho(:,:,iEns),Ex(iEns))
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end do
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!------------------------------------------------------------------------
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! Correlation energy
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!------------------------------------------------------------------------
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do iEns=1,nEns
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call correlation_individual_energy(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:), &
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rho(:,iEns),drho(:,:,iEns),Ec(iEns))
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end do
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!------------------------------------------------------------------------
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! Compute Levy-Zahariev shift
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!------------------------------------------------------------------------
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call correlation_Levy_Zahariev_shift(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rho(:,:),drho(:,:,:), &
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ExLZ,EcLZ,ExcLZ)
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!------------------------------------------------------------------------
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! Compute derivative discontinuities
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!------------------------------------------------------------------------
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call correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:), &
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ExDD(:),EcDD(:),ExcDD(:))
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!------------------------------------------------------------------------
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! Total energy
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!------------------------------------------------------------------------
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do iEns=1,nEns
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Exc(iEns) = Ex(iEns) + Ec(iEns)
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E(iEns) = ENuc + ET(iEns) + EV(iEns) + EJ(iEns) &
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+ Ex(iEns) + Ec(iEns) + ExcLZ + ExcDD(iEns)
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end do
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!------------------------------------------------------------------------
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! Excitation energies
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!------------------------------------------------------------------------
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do iEns=1,nEns
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Om(iEns) = E(iEns) - E(1)
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end do
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!------------------------------------------------------------------------
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! Dump results
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!------------------------------------------------------------------------
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call print_individual_energy(nEns,ET(:),EV(:),EJ(:),Ex(:),Ec(:),Exc(:),ExLZ,EcLZ,ExcLZ, &
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ExDD(:),EcDD(:),ExcDD(:),E(:),Om(:))
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end subroutine restricted_individual_energy
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