From ff5bb1c54fa356a141a8ff47f94f941a559980eb Mon Sep 17 00:00:00 2001 From: cavazzon Date: Thu, 27 Jul 2006 13:01:59 +0000 Subject: [PATCH] - cleanups git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3293 c92efa57-630b-4861-b058-cf58834340f0 --- Modules/energies.f90 | 50 +++++++++++++++----------------------------- 1 file changed, 17 insertions(+), 33 deletions(-) diff --git a/Modules/energies.f90 b/Modules/energies.f90 index 1a92067de..a4ce6fd3f 100644 --- a/Modules/energies.f90 +++ b/Modules/energies.f90 @@ -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), &