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quantum-espresso
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- cleanups 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3293 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
cavazzon 2006-07-27 13:01:59 +00:00
parent f6abe66578
commit ff5bb1c54f
1 changed files with 17 additions and 33 deletions
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50
Modules/energies.f90
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@ -19,8 +19,6 @@
REAL(DP) :: ETOT
REAL(DP) :: SKIN
REAL(DP) :: EMKIN
REAL(DP) :: SELF_SXC
REAL(DP) :: SXC
REAL(DP) :: EHT
REAL(DP) :: EH
REAL(DP) :: SELF_EHTE
@ -31,6 +29,8 @@
REAL(DP) :: ENT
REAL(DP) :: VXC
REAL(DP) :: EXC
REAL(DP) :: SELF_VXC
REAL(DP) :: SELF_EXC
REAL(DP) :: ESELF
REAL(DP) :: ESR
REAL(DP) :: EVDW
@ -47,8 +47,8 @@
REAL(DP) :: EHTI = 0.0_DP
REAL(DP) :: EH = 0.0_DP
REAL(DP) :: EHT = 0.0_DP
REAL(DP) :: SXC = 0.0_DP
REAL(DP) :: SELF_SXC = 0.0_DP
REAL(DP) :: SELF_EXC = 0.0_DP
REAL(DP) :: SELF_VXC = 0.0_DP
REAL(DP) :: EKIN = 0.0_DP
REAL(DP) :: ESELF = 0.0_DP
REAL(DP) :: EVDW = 0.0_DP
@ -59,7 +59,6 @@
REAL(DP) :: ESR = 0.0_DP
REAL(DP) :: EXC = 0.0_DP
REAL(DP) :: VXC = 0.0_DP
REAL(DP) :: SELF_VXC = 0.0_DP
REAL(DP) :: EBAND = 0.0_DP
REAL(DP) :: ATOT = 0.0_DP
REAL(DP) :: ENTROPY = 0.0_DP
@ -72,7 +71,7 @@
print_energies, debug_energies
PUBLIC :: etot, eself, enl, ekin, epseu, esr, eht, exc, ekincm
PUBLIC :: self_sxc, self_ehte
PUBLIC :: self_exc, self_ehte
PUBLIC :: atot, entropy, egrand, enthal, vave
@ -80,40 +79,25 @@
! ---------------------------------------------------------------------------- !
SUBROUTINE total_energy( edft, omega, vvxc, eps, self_vxc_in, nnr)
SUBROUTINE total_energy( edft )
TYPE (dft_energy_type) :: edft
REAL(DP), INTENT(IN) :: OMEGA, VVXC
REAL(DP) :: VXC
REAL(DP) :: self_vxc_in
COMPLEX(DP), INTENT(IN) :: EPS
INTEGER, INTENT(IN) :: nnr
eself = edft%eself
epseu = edft%epseu
ent = edft%ent
enl = edft%enl
evdw = edft%evdw
esr = edft%esr
ekin = edft%ekin
sxc = edft%sxc
vxc = edft%vxc
ehti = edft%ehti
ehte = edft%ehte
self_ehte = edft%self_ehte * omega / DBLE(NNR)
self_sxc = edft%self_sxc * omega / DBLE(NNR)
self_vxc = self_vxc_in
EXC = edft%sxc * omega / DBLE(NNR)
VXC = VVXC * omega / DBLE(NNR)
edft%exc = exc
edft%vxc = vxc
edft%eht = edft%eh + esr - eself ! = eht
eht = edft%eht
epseu = DBLE(eps)
edft%epseu = epseu
self_ehte = edft%self_ehte
self_exc = edft%self_exc
self_vxc = edft%self_vxc
exc = edft%exc
eht = edft%eht
etot = ekin + eht + epseu + enl + exc + evdw - ent
!
@ -191,7 +175,7 @@
! correggo lo exc e hartree
!
WRITE( stdout, 14 ) self_ehte, sic_epsilon
WRITE( stdout, 15 ) self_sxc, sic_alpha
WRITE( stdout, 15 ) self_exc, sic_alpha
END IF
!
1 FORMAT(6X,' total energy = ',F18.10,' Hartree a.u.')
@ -231,10 +215,10 @@
IF( PRESENT ( edft ) ) THEN
WRITE( stdout,2) edft%ETOT, edft%EKIN, edft%EHT, &
edft%ESELF, edft%ESR, edft%EH, &
edft%EPSEU, edft%ENL, edft%SXC, edft%VXC, edft%EVDW, edft%EHTE, &
edft%EHTI, edft%ENT, edft%EBAND, (edft%SXC-edft%VXC), &
edft%EPSEU, edft%ENL, edft%EXC, edft%VXC, edft%EVDW, edft%EHTE, &
edft%EHTI, edft%ENT, edft%EBAND, (edft%EXC-edft%VXC), &
(edft%EHTI+edft%ESR-edft%ESELF), &
edft%EBAND-edft%EHTE+(edft%SXC-edft%VXC)+(edft%EHTI+edft%ESR-edft%ESELF)
edft%EBAND-edft%EHTE+(edft%EXC-edft%VXC)+(edft%EHTI+edft%ESR-edft%ESELF)
ELSE
WRITE( stdout,2) ETOT, EKIN, EHT, ESELF, ESR, EH, EPSEU, ENL, EXC, VXC, &
EVDW, EHTE, EHTI, ENT, EBAND, (EXC-VXC), (EHTI+ESR-ESELF), &