From f1bb7b3d8638e3ea8ed66ab3a1594c38740e1c2c Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Tue, 30 Nov 2021 09:37:53 +0100 Subject: [PATCH] more clean up --- src/eDFT/print_individual_energy.f90 | 95 ---------------------------- 1 file changed, 95 deletions(-) delete mode 100644 src/eDFT/print_individual_energy.f90 diff --git a/src/eDFT/print_individual_energy.f90 b/src/eDFT/print_individual_energy.f90 deleted file mode 100644 index 5dd4919..0000000 --- a/src/eDFT/print_individual_energy.f90 +++ /dev/null @@ -1,95 +0,0 @@ -subroutine print_individual_energy(nEns,EJ,Ex,Ec,EcDD,E,Om) - -! Print individual energies for eDFT calculation - - implicit none - include 'parameters.h' - -! Input variables - - integer,intent(in) :: nEns - double precision,intent(in) :: EJ(nsp,nEns) - double precision,intent(in) :: Ex(nspin,nEns) - double precision,intent(in) :: Ec(nsp,nEns) - double precision,intent(in) :: EcDD(nsp,nEns) - double precision,intent(in) :: E(nEns) - double precision,intent(in) :: Om(nEns) - -! Local variables - - integer :: iEns - -!------------------------------------------------------------------------ -! Hartree energy -!------------------------------------------------------------------------ - - write(*,'(A60)') '-------------------------------------------------' - write(*,'(A50)') ' Individual Hartree energies' - write(*,'(A60)') '-------------------------------------------------' - do iEns=1,nEns - write(*,'(A40,I2,A2,F16.10,A3)') ' Hartree energy state ',iEns,': ',sum(EJ(:,iEns)),' au' - end do - write(*,'(A60)') '-------------------------------------------------' - write(*,*) - -!------------------------------------------------------------------------ -! Exchange energy -!------------------------------------------------------------------------ - - write(*,'(A60)') '-------------------------------------------------' - write(*,'(A50)') ' Individual exchange energies' - write(*,'(A60)') '-------------------------------------------------' - do iEns=1,nEns - write(*,'(A40,I2,A2,F16.10,A3)') ' Exchange energy state ',iEns,': ',sum(Ex(:,iEns)),' au' - end do - write(*,'(A60)') '-------------------------------------------------' - write(*,*) - -!------------------------------------------------------------------------ -! Correlation energy -!------------------------------------------------------------------------ - - write(*,'(A60)') '-------------------------------------------------' - write(*,'(A50)') ' Individual correlation energies' - write(*,'(A60)') '-------------------------------------------------' - do iEns=1,nEns - write(*,'(A40,I2,A2,F16.10,A3)') ' Correlation energy state ',iEns,': ',sum(Ec(:,iEns)),' au' - end do - write(*,'(A60)') '-------------------------------------------------' - write(*,*) - -!------------------------------------------------------------------------ -! Compute derivative discontinuities -!------------------------------------------------------------------------ - - write(*,'(A60)') '-------------------------------------------------' - write(*,'(A50)') ' Derivative discontinuities (DD) ' - write(*,'(A60)') '-------------------------------------------------' - do iEns=1,nEns - write(*,'(A40,I2,A2,F16.10,A3)') ' Correlation part of DD ',iEns,': ',sum(EcDD(:,iEns)),' au' - end do - write(*,'(A60)') '-------------------------------------------------' - write(*,*) - -!------------------------------------------------------------------------ -! Total and Excitation energies -!------------------------------------------------------------------------ - - write(*,'(A60)') '-------------------------------------------------' - write(*,'(A50)') ' Individual and excitation energies ' - write(*,'(A60)') '-------------------------------------------------' - do iEns=1,nEns - 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' - end do - write(*,'(A60)') '-------------------------------------------------' - do iEns=2,nEns - write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns)*HaToeV,' eV' - end do - write(*,'(A60)') '-------------------------------------------------' - write(*,*) - -end subroutine print_individual_energy