2003-06-10 05:27:20 +08:00
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!
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2005-07-13 04:08:01 +08:00
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! Copyright (C) 2002-2005 Quantum-ESPRESSO group
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2003-06-10 05:27:20 +08:00
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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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2003-11-04 18:26:03 +08:00
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USE io_global, ONLY : stdout
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2003-06-10 05:27:20 +08:00
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USE kinds
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IMPLICIT NONE
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SAVE
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2004-06-29 01:42:18 +08:00
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PRIVATE
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2003-06-10 05:27:20 +08:00
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TYPE dft_energy_type
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2005-08-28 22:09:42 +08:00
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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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2006-07-27 21:01:59 +08:00
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REAL(DP) :: SELF_VXC
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REAL(DP) :: SELF_EXC
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2005-08-28 22:09:42 +08:00
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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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2008-07-23 00:48:11 +08:00
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REAL(DP) :: EEXTFOR ! Energy of the external forces
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2003-06-10 05:27:20 +08:00
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END TYPE
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2005-08-28 22:09:42 +08:00
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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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2006-07-27 21:01:59 +08:00
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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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2005-08-28 22:09:42 +08:00
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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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2008-07-23 00:48:11 +08:00
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REAL(DP) :: EEXTFOR = 0.0_DP ! Energy of the external forces
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2005-07-13 04:08:01 +08:00
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2006-12-23 01:13:14 +08:00
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REAL(DP) :: enthal = 0.0_DP, ekincm
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2003-06-10 05:27:20 +08:00
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2004-06-29 01:42:18 +08:00
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PUBLIC :: dft_energy_type, total_energy, eig_total_energy, &
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2005-07-13 04:08:01 +08:00
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print_energies, debug_energies
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2003-06-10 05:27:20 +08:00
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2005-07-13 04:08:01 +08:00
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PUBLIC :: etot, eself, enl, ekin, epseu, esr, eht, exc, ekincm
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2006-07-27 21:01:59 +08:00
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PUBLIC :: self_exc, self_ehte
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2004-06-29 18:13:59 +08:00
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- FPMD: pseudopotential variable wsg, wnl, fnl substituted with
dion, beta, bec everyware.
- subroutines formfn, compute_beta, nlsm1, nlsm2, ecc ... now are common
between FPMD and CPV, a lot of clean ups!
- Changes in stdout: relevant physical quantities ( positions velocities an cell )
are now printed with the seme format of the corresponding input card,
like in PW, as was suggested by SdG.
- exemple23 updated to reflect the new input namelist "wannier"
- Subroutine init_run now is used in FPMD too.
- WARNING in the stress computed with CP, for a pseudo with core-corrections,
a contribution is missing! Not yet fixed, I need to talk with PG for the
box staff.
- WARNING the examples reference are not updated, I'm on the IBM sp, and
I prefer to update them from a linux machine.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2110 c92efa57-630b-4861-b058-cf58834340f0
2005-08-22 22:14:13 +08:00
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PUBLIC :: atot, entropy, egrand, enthal, vave
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2004-12-21 23:48:19 +08:00
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2008-07-23 00:48:11 +08:00
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PUBLIC :: eextfor
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2003-06-10 05:27:20 +08:00
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CONTAINS
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! ---------------------------------------------------------------------------- !
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2006-07-27 21:01:59 +08:00
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SUBROUTINE total_energy( edft )
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2004-04-02 00:30:59 +08:00
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2003-06-10 05:27:20 +08:00
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TYPE (dft_energy_type) :: edft
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2005-11-08 08:03:27 +08:00
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eself = edft%eself
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2006-07-27 21:01:59 +08:00
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epseu = edft%epseu
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2005-11-08 08:03:27 +08:00
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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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2006-07-27 21:01:59 +08:00
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vxc = edft%vxc
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2005-11-08 08:03:27 +08:00
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ehti = edft%ehti
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ehte = edft%ehte
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2006-07-27 21:01:59 +08:00
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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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2003-06-10 05:27:20 +08:00
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2005-11-08 08:03:27 +08:00
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etot = ekin + eht + epseu + enl + exc + evdw - ent
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!
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2003-06-10 05:27:20 +08:00
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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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2005-08-28 22:09:42 +08:00
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REAL(DP), INTENT(IN) :: ei(:)
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2003-06-10 05:27:20 +08:00
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INTEGER :: i
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2005-08-28 22:09:42 +08:00
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REAL(DP) etot_band, EII
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2007-06-12 01:13:15 +08:00
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eband = 0.0_DP
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2003-06-10 05:27:20 +08:00
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do i = 1, SIZE(ei)
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2007-06-12 01:13:15 +08:00
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eband = eband + ei(i) * 2.0_DP
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2003-06-10 05:27:20 +08:00
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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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2003-11-04 18:26:03 +08:00
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WRITE( stdout,200) etot_band, eband, ehte, (exc-vxc), eii
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2003-06-10 05:27:20 +08:00
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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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2005-05-18 17:38:45 +08:00
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END SUBROUTINE eig_total_energy
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2003-06-10 05:27:20 +08:00
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! ---------------------------------------------------------------------------- !
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2008-07-23 00:48:11 +08:00
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SUBROUTINE print_energies( tsic, iprsta, edft, sic_alpha, sic_epsilon, textfor )
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2004-06-24 18:13:56 +08:00
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LOGICAL, INTENT(IN) :: tsic
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2003-06-10 05:27:20 +08:00
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TYPE (dft_energy_type), OPTIONAL, INTENT(IN) :: edft
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- FPMD: pseudopotential variable wsg, wnl, fnl substituted with
dion, beta, bec everyware.
- subroutines formfn, compute_beta, nlsm1, nlsm2, ecc ... now are common
between FPMD and CPV, a lot of clean ups!
- Changes in stdout: relevant physical quantities ( positions velocities an cell )
are now printed with the seme format of the corresponding input card,
like in PW, as was suggested by SdG.
- exemple23 updated to reflect the new input namelist "wannier"
- Subroutine init_run now is used in FPMD too.
- WARNING in the stress computed with CP, for a pseudo with core-corrections,
a contribution is missing! Not yet fixed, I need to talk with PG for the
box staff.
- WARNING the examples reference are not updated, I'm on the IBM sp, and
I prefer to update them from a linux machine.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2110 c92efa57-630b-4861-b058-cf58834340f0
2005-08-22 22:14:13 +08:00
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INTEGER, OPTIONAL, INTENT(IN) :: iprsta
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2005-12-06 22:55:23 +08:00
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REAL(DP), OPTIONAL, INTENT(IN) :: sic_alpha, sic_epsilon
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2008-07-23 00:48:11 +08:00
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LOGICAL, OPTIONAL, INTENT(IN) :: textfor
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2004-06-24 18:13:56 +08:00
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2003-06-10 05:27:20 +08:00
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IF( PRESENT ( edft ) ) THEN
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2004-06-29 01:42:18 +08:00
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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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2004-10-14 16:38:05 +08:00
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WRITE( stdout, 4 ) edft%eself ! self interaction of the pseudocharges NOT SIC!
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2004-06-29 01:42:18 +08:00
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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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- FPMD: pseudopotential variable wsg, wnl, fnl substituted with
dion, beta, bec everyware.
- subroutines formfn, compute_beta, nlsm1, nlsm2, ecc ... now are common
between FPMD and CPV, a lot of clean ups!
- Changes in stdout: relevant physical quantities ( positions velocities an cell )
are now printed with the seme format of the corresponding input card,
like in PW, as was suggested by SdG.
- exemple23 updated to reflect the new input namelist "wannier"
- Subroutine init_run now is used in FPMD too.
- WARNING in the stress computed with CP, for a pseudo with core-corrections,
a contribution is missing! Not yet fixed, I need to talk with PG for the
box staff.
- WARNING the examples reference are not updated, I'm on the IBM sp, and
I prefer to update them from a linux machine.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2110 c92efa57-630b-4861-b058-cf58834340f0
2005-08-22 22:14:13 +08:00
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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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2003-06-10 05:27:20 +08:00
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ELSE
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- FPMD: pseudopotential variable wsg, wnl, fnl substituted with
dion, beta, bec everyware.
- subroutines formfn, compute_beta, nlsm1, nlsm2, ecc ... now are common
between FPMD and CPV, a lot of clean ups!
- Changes in stdout: relevant physical quantities ( positions velocities an cell )
are now printed with the seme format of the corresponding input card,
like in PW, as was suggested by SdG.
- exemple23 updated to reflect the new input namelist "wannier"
- Subroutine init_run now is used in FPMD too.
- WARNING in the stress computed with CP, for a pseudo with core-corrections,
a contribution is missing! Not yet fixed, I need to talk with PG for the
box staff.
- WARNING the examples reference are not updated, I'm on the IBM sp, and
I prefer to update them from a linux machine.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2110 c92efa57-630b-4861-b058-cf58834340f0
2005-08-22 22:14:13 +08:00
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!
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2005-11-08 08:03:27 +08:00
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999 WRITE( stdout,100) etot, ekin, eht, esr, eself, epseu, enl, exc, vave
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- FPMD: pseudopotential variable wsg, wnl, fnl substituted with
dion, beta, bec everyware.
- subroutines formfn, compute_beta, nlsm1, nlsm2, ecc ... now are common
between FPMD and CPV, a lot of clean ups!
- Changes in stdout: relevant physical quantities ( positions velocities an cell )
are now printed with the seme format of the corresponding input card,
like in PW, as was suggested by SdG.
- exemple23 updated to reflect the new input namelist "wannier"
- Subroutine init_run now is used in FPMD too.
- WARNING in the stress computed with CP, for a pseudo with core-corrections,
a contribution is missing! Not yet fixed, I need to talk with PG for the
box staff.
- WARNING the examples reference are not updated, I'm on the IBM sp, and
I prefer to update them from a linux machine.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2110 c92efa57-630b-4861-b058-cf58834340f0
2005-08-22 22:14:13 +08:00
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!
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2003-06-10 05:27:20 +08:00
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END IF
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2005-11-08 08:03:27 +08:00
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!
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IF( tsic ) THEN
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2005-12-06 22:55:23 +08:00
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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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2006-07-27 21:01:59 +08:00
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WRITE( stdout, 15 ) self_exc, sic_alpha
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2005-11-08 08:03:27 +08:00
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END IF
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!
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2008-07-23 00:48:11 +08:00
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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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2005-11-08 08:03:27 +08:00
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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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2005-12-06 22:55:23 +08:00
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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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2008-07-23 00:48:11 +08:00
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16 FORMAT(6X,' external force energy = ',F18.10,' Hartree a.u.')
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2005-11-02 23:42:06 +08:00
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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.'/ &
|
|
|
|
|
& ' esr = ',f14.5,' Hartree a.u.'/ &
|
|
|
|
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& ' eself = ',f14.5,' Hartree a.u.'/ &
|
|
|
|
|
& ' pseudopotential energy = ',f14.5,' Hartree a.u.'/ &
|
|
|
|
|
& ' 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.'//)
|
- FPMD: pseudopotential variable wsg, wnl, fnl substituted with
dion, beta, bec everyware.
- subroutines formfn, compute_beta, nlsm1, nlsm2, ecc ... now are common
between FPMD and CPV, a lot of clean ups!
- Changes in stdout: relevant physical quantities ( positions velocities an cell )
are now printed with the seme format of the corresponding input card,
like in PW, as was suggested by SdG.
- exemple23 updated to reflect the new input namelist "wannier"
- Subroutine init_run now is used in FPMD too.
- WARNING in the stress computed with CP, for a pseudo with core-corrections,
a contribution is missing! Not yet fixed, I need to talk with PG for the
box staff.
- WARNING the examples reference are not updated, I'm on the IBM sp, and
I prefer to update them from a linux machine.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2110 c92efa57-630b-4861-b058-cf58834340f0
2005-08-22 22:14:13 +08:00
|
|
|
|
2003-06-10 05:27:20 +08:00
|
|
|
RETURN
|
|
|
|
|
END SUBROUTINE print_energies
|
|
|
|
|
|
2004-06-24 18:13:56 +08:00
|
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|
|
2003-06-10 05:27:20 +08:00
|
|
|
! ---------------------------------------------------------------------------- !
|
|
|
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|
|
SUBROUTINE debug_energies( edft )
|
|
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|
|
TYPE (dft_energy_type), OPTIONAL, INTENT(IN) :: edft
|
|
|
|
|
IF( PRESENT ( edft ) ) THEN
|
2004-06-24 18:13:56 +08:00
|
|
|
WRITE( stdout,2) edft%ETOT, edft%EKIN, edft%EHT, &
|
|
|
|
|
edft%ESELF, edft%ESR, edft%EH, &
|
2006-07-27 21:01:59 +08:00
|
|
|
edft%EPSEU, edft%ENL, edft%EXC, edft%VXC, edft%EVDW, edft%EHTE, &
|
|
|
|
|
edft%EHTI, edft%ENT, edft%EBAND, (edft%EXC-edft%VXC), &
|
2003-06-10 05:27:20 +08:00
|
|
|
(edft%EHTI+edft%ESR-edft%ESELF), &
|
2006-07-27 21:01:59 +08:00
|
|
|
edft%EBAND-edft%EHTE+(edft%EXC-edft%VXC)+(edft%EHTI+edft%ESR-edft%ESELF)
|
2003-06-10 05:27:20 +08:00
|
|
|
ELSE
|
2004-06-24 18:13:56 +08:00
|
|
|
WRITE( stdout,2) ETOT, EKIN, EHT, ESELF, ESR, EH, EPSEU, ENL, EXC, VXC, &
|
2003-06-10 05:27:20 +08:00
|
|
|
EVDW, EHTE, EHTI, ENT, EBAND, (EXC-VXC), (EHTI+ESR-ESELF), &
|
|
|
|
|
EBAND-EHTE+(EXC-VXC)+(EHTI+ESR-ESELF)
|
|
|
|
|
END IF
|
|
|
|
|
2 FORMAT(/,/ &
|
|
|
|
|
,6X,' ETOT .... = ',F18.10,/ &
|
|
|
|
|
,6X,' EKIN .... = ',F18.10,/ &
|
|
|
|
|
,6X,' EHT ..... = ',F18.10,/ &
|
|
|
|
|
,6X,' ESELF ... = ',F18.10,/ &
|
|
|
|
|
,6X,' ESR ..... = ',F18.10,/ &
|
2004-06-24 18:13:56 +08:00
|
|
|
,6X,' EH ...... = ',F18.10,/ &
|
2003-06-10 05:27:20 +08:00
|
|
|
,6X,' EPSEU ... = ',F18.10,/ &
|
|
|
|
|
,6X,' ENL ..... = ',F18.10,/ &
|
|
|
|
|
,6X,' EXC ..... = ',F18.10,/ &
|
|
|
|
|
,6X,' VXC ..... = ',F18.10,/ &
|
|
|
|
|
,6X,' EVDW .... = ',F18.10,/ &
|
|
|
|
|
,6X,' EHTE .... = ',F18.10,/ &
|
|
|
|
|
,6X,' EHTI .... = ',F18.10,/ &
|
|
|
|
|
,6X,' ENT ..... = ',F18.10,/ &
|
|
|
|
|
,6X,' EBAND ... = ',F18.10,/ &
|
|
|
|
|
,6X,' EXC-VXC ............................. = ',F18.10,/ &
|
|
|
|
|
,6X,' EHTI+ESR-ESELF ...................... = ',F18.10,/ &
|
|
|
|
|
,6X,' EBAND-EHTE+(EXC-VXC)+(EHTI+ESR-ESELF) = ',F18.10)
|
|
|
|
|
RETURN
|
|
|
|
|
END SUBROUTINE debug_energies
|
|
|
|
|
|
|
|
|
|
|
2005-05-18 17:38:45 +08:00
|
|
|
END MODULE energies
|
