mirror of https://gitlab.com/QEF/q-e.git
261 lines
10 KiB
Fortran
261 lines
10 KiB
Fortran
!
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! Copyright (C) 2002-2005 Quantum ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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MODULE energies
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USE io_global, ONLY : stdout
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USE kinds
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IMPLICIT NONE
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SAVE
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PRIVATE
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TYPE dft_energy_type
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REAL(DP) :: ETOT
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REAL(DP) :: SKIN
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REAL(DP) :: EMKIN
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REAL(DP) :: EHT
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REAL(DP) :: EH
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REAL(DP) :: SELF_EHTE
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REAL(DP) :: EHTE
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REAL(DP) :: EHTI
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REAL(DP) :: EPSEU
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REAL(DP) :: ENL
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REAL(DP) :: ENT
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REAL(DP) :: VXC
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REAL(DP) :: EXC
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REAL(DP) :: SELF_VXC
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REAL(DP) :: SELF_EXC
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REAL(DP) :: ESELF
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REAL(DP) :: ESR
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REAL(DP) :: EVDW
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REAL(DP) :: EBAND
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REAL(DP) :: EKIN
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REAL(DP) :: ATOT ! Ensamble DFT
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REAL(DP) :: ENTROPY ! Ensamble DFT
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REAL(DP) :: EGRAND ! Ensamble DFT
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REAL(DP) :: VAVE ! Ensamble DFT
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REAL(DP) :: EEXTFOR ! Energy of the external forces
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END TYPE
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REAL(DP) :: EHTE = 0.0_DP
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REAL(DP) :: SELF_EHTE = 0.0_DP
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REAL(DP) :: EHTI = 0.0_DP
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REAL(DP) :: EH = 0.0_DP
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REAL(DP) :: EHT = 0.0_DP
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REAL(DP) :: SELF_EXC = 0.0_DP
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REAL(DP) :: SELF_VXC = 0.0_DP
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REAL(DP) :: EKIN = 0.0_DP
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REAL(DP) :: ESELF = 0.0_DP
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REAL(DP) :: EVDW = 0.0_DP
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REAL(DP) :: EPSEU = 0.0_DP
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REAL(DP) :: ENT = 0.0_DP
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REAL(DP) :: ETOT = 0.0_DP
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REAL(DP) :: ENL = 0.0_DP
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REAL(DP) :: ESR = 0.0_DP
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REAL(DP) :: EXC = 0.0_DP
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REAL(DP) :: VXC = 0.0_DP
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REAL(DP) :: EBAND = 0.0_DP
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REAL(DP) :: ATOT = 0.0_DP
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REAL(DP) :: ENTROPY = 0.0_DP
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REAL(DP) :: EGRAND = 0.0_DP
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REAL(DP) :: VAVE = 0.0_DP ! average potential
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REAL(DP) :: EEXTFOR = 0.0_DP ! Energy of the external forces
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REAL(DP) :: enthal = 0.0_DP, ekincm
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PUBLIC :: dft_energy_type, total_energy, eig_total_energy, &
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print_energies, debug_energies
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PUBLIC :: etot, eself, enl, ekin, epseu, esr, eht, exc, ekincm
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PUBLIC :: self_exc, self_ehte
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PUBLIC :: atot, entropy, egrand, enthal, vave
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PUBLIC :: eextfor
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CONTAINS
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! ---------------------------------------------------------------------------- !
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SUBROUTINE total_energy( edft )
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TYPE (dft_energy_type) :: edft
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eself = edft%eself
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epseu = edft%epseu
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ent = edft%ent
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enl = edft%enl
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evdw = edft%evdw
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esr = edft%esr
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ekin = edft%ekin
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vxc = edft%vxc
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ehti = edft%ehti
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ehte = edft%ehte
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self_ehte = edft%self_ehte
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self_exc = edft%self_exc
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self_vxc = edft%self_vxc
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exc = edft%exc
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eht = edft%eht
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etot = ekin + eht + epseu + enl + exc + evdw - ent
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!
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edft%etot = etot
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RETURN
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END SUBROUTINE total_energy
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! ---------------------------------------------------------------------------- !
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SUBROUTINE eig_total_energy(ei)
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IMPLICIT NONE
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REAL(DP), INTENT(IN) :: ei(:)
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INTEGER :: i
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REAL(DP) etot_band, EII
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eband = 0.0_DP
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do i = 1, SIZE(ei)
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eband = eband + ei(i) * 2.0_DP
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end do
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EII = ehti + ESR - ESELF
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etot_band = eband - ehte + (exc-vxc) + eii
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WRITE( stdout,200) etot_band, eband, ehte, (exc-vxc), eii
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200 FORMAT(' *** TOTAL ENERGY : ',F14.8,/ &
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,' eband : ',F14.8,/ &
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,' eh : ',F14.8,/ &
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,' xc : ',F14.8,/ &
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,' eii : ',F14.8)
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RETURN
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END SUBROUTINE eig_total_energy
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! ---------------------------------------------------------------------------- !
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SUBROUTINE print_energies( tsic, iprsta, edft, sic_alpha, sic_epsilon, textfor )
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LOGICAL, INTENT(IN) :: tsic
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TYPE (dft_energy_type), OPTIONAL, INTENT(IN) :: edft
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INTEGER, OPTIONAL, INTENT(IN) :: iprsta
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REAL(DP), OPTIONAL, INTENT(IN) :: sic_alpha, sic_epsilon
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LOGICAL, OPTIONAL, INTENT(IN) :: textfor
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IF( PRESENT ( edft ) ) THEN
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WRITE( stdout, * )
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WRITE( stdout, * )
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WRITE( stdout, 1 ) edft%etot
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WRITE( stdout, 2 ) edft%ekin
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WRITE( stdout, 3 ) edft%eht
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WRITE( stdout, 4 ) edft%eself ! self interaction of the pseudocharges NOT SIC!
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WRITE( stdout, 5 ) edft%esr
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WRITE( stdout, 9 ) edft%epseu
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WRITE( stdout, 10 ) edft%enl
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WRITE( stdout, 11 ) edft%exc
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IF( PRESENT( iprsta ) ) THEN
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IF( iprsta > 1 ) THEN
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WRITE( stdout, * )
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WRITE( stdout, 6 ) edft%eh
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WRITE( stdout, 7 ) edft%ehte
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WRITE( stdout, 8 ) edft%ehti
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WRITE( stdout, 12 ) edft%evdw
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WRITE( stdout, 13 ) edft%emkin
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END IF
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END IF
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ELSE
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!
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999 WRITE( stdout,100) etot, ekin, eht, esr, eself, epseu, enl, exc, vave
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!
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END IF
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!
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IF( tsic ) THEN
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!
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IF( .NOT. PRESENT( sic_alpha ) .OR. .NOT. PRESENT( sic_epsilon ) ) &
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CALL errore( ' print_energies ', ' sic without parameters? ', 1 )
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WRITE( stdout, fmt = "('Sic contributes in Mauri&al. approach:')" )
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WRITE( stdout, fmt = "('--------------------------------------')" )
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!
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! qui e' da aggiungere i due parametetri alpha_si e si_epsilon che determinano "quanto"
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! correggo lo exc e hartree
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!
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WRITE( stdout, 14 ) self_ehte, sic_epsilon
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WRITE( stdout, 15 ) self_exc, sic_alpha
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END IF
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!
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IF( PRESENT( textfor ) ) THEN
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IF( textfor ) WRITE( stdout, 16 ) eextfor
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END IF
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!
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1 FORMAT(6X,' total energy = ',F18.10,' Hartree a.u.')
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2 FORMAT(6X,' kinetic energy = ',F18.10,' Hartree a.u.')
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3 FORMAT(6X,' electrostatic energy = ',F18.10,' Hartree a.u.')
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4 FORMAT(6X,' eself = ',F18.10,' Hartree a.u.')
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5 FORMAT(6X,' esr = ',F18.10,' Hartree a.u.')
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6 FORMAT(6X,' hartree energy = ',F18.10,' Hartree a.u.')
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7 FORMAT(6X,' hartree ehte = ',F18.10,' Hartree a.u.')
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8 FORMAT(6X,' hartree ehti = ',F18.10,' Hartree a.u.')
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9 FORMAT(6X,' pseudopotential energy = ',F18.10,' Hartree a.u.')
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10 FORMAT(6X,' n-l pseudopotential energy = ',F18.10,' Hartree a.u.')
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11 FORMAT(6X,' exchange-correlation energy = ',F18.10,' Hartree a.u.')
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12 FORMAT(6X,' van der waals energy = ',F18.10,' Hartree a.u.')
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13 FORMAT(6X,' emass kinetic energy = ',F18.10,' Hartree a.u.')
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14 FORMAT(6X,' hartree sic_ehte = ',F18.10,' Hartree a.u.', 1X, 'corr. factor = ',F6.3)
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15 FORMAT(6X,' sic exchange-correla energy = ',F18.10,' Hartree a.u.', 1X, 'corr. factor = ',F6.3)
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16 FORMAT(6X,' external force energy = ',F18.10,' Hartree a.u.')
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100 format(//' total energy = ',f14.5,' Hartree a.u.'/ &
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& ' kinetic energy = ',f14.5,' Hartree a.u.'/ &
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& ' electrostatic energy = ',f14.5,' Hartree a.u.'/ &
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& ' esr = ',f14.5,' Hartree a.u.'/ &
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& ' eself = ',f14.5,' Hartree a.u.'/ &
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& ' pseudopotential energy = ',f14.5,' Hartree a.u.'/ &
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& ' n-l pseudopotential energy = ',f14.5,' Hartree a.u.'/ &
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& ' exchange-correlation energy = ',f14.5,' Hartree a.u.'/ &
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& ' average potential = ',f14.5,' Hartree a.u.'//)
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RETURN
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END SUBROUTINE print_energies
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! ---------------------------------------------------------------------------- !
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SUBROUTINE debug_energies( edft )
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TYPE (dft_energy_type), OPTIONAL, INTENT(IN) :: edft
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IF( PRESENT ( edft ) ) THEN
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WRITE( stdout,2) edft%ETOT, edft%EKIN, edft%EHT, &
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edft%ESELF, edft%ESR, edft%EH, &
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edft%EPSEU, edft%ENL, edft%EXC, edft%VXC, edft%EVDW, edft%EHTE, &
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edft%EHTI, edft%ENT, edft%EBAND, (edft%EXC-edft%VXC), &
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(edft%EHTI+edft%ESR-edft%ESELF), &
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edft%EBAND-edft%EHTE+(edft%EXC-edft%VXC)+(edft%EHTI+edft%ESR-edft%ESELF)
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ELSE
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WRITE( stdout,2) ETOT, EKIN, EHT, ESELF, ESR, EH, EPSEU, ENL, EXC, VXC, &
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EVDW, EHTE, EHTI, ENT, EBAND, (EXC-VXC), (EHTI+ESR-ESELF), &
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EBAND-EHTE+(EXC-VXC)+(EHTI+ESR-ESELF)
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END IF
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2 FORMAT(/,/ &
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,6X,' ETOT .... = ',F18.10,/ &
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,6X,' EKIN .... = ',F18.10,/ &
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,6X,' EHT ..... = ',F18.10,/ &
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,6X,' ESELF ... = ',F18.10,/ &
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,6X,' ESR ..... = ',F18.10,/ &
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,6X,' EH ...... = ',F18.10,/ &
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,6X,' EPSEU ... = ',F18.10,/ &
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,6X,' ENL ..... = ',F18.10,/ &
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,6X,' EXC ..... = ',F18.10,/ &
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,6X,' VXC ..... = ',F18.10,/ &
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,6X,' EVDW .... = ',F18.10,/ &
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,6X,' EHTE .... = ',F18.10,/ &
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,6X,' EHTI .... = ',F18.10,/ &
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,6X,' ENT ..... = ',F18.10,/ &
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,6X,' EBAND ... = ',F18.10,/ &
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,6X,' EXC-VXC ............................. = ',F18.10,/ &
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,6X,' EHTI+ESR-ESELF ...................... = ',F18.10,/ &
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,6X,' EBAND-EHTE+(EXC-VXC)+(EHTI+ESR-ESELF) = ',F18.10)
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RETURN
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END SUBROUTINE debug_energies
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END MODULE energies
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