Commit 48248650 authored by Gregor Michalicek's avatar Gregor Michalicek
Browse files

Eliminate results%seigsc and %results%seigscv

results%seigv replaces results%seigscv. results%seigsc always was 0.0.
parent 52649910
......@@ -107,8 +107,6 @@ CONTAINS
! zelec : number of electrons in a window
! spindg : spindegeneracy (2 in nonmagnetic calculations)
! seigv : weighted sum of the occupied valence eigenvalues
! seigsc : weighted sum of the semi-core eigenvalues
! seigscv : sum of seigv and seigsc
! ts : entropy contribution to the free energy
! tkb : value of temperature (kt) broadening around fermi
! energy in htr units
......@@ -297,11 +295,6 @@ CONTAINS
WRITE (oUnit,FMT=8040) seigv
END IF
!
! 7.12.95 r.pentcheva seigscv = seigsc + seigv will be
! calculated in fermie
!
8000 FORMAT (/,10x,'==>efrmhi: not enough wavefunctions.',i10,2e20.10)
8010 FORMAT (10x,'charge neutrality (T=0) :',f11.6,' (zero if ',&
& 'the highest occ. eigenvalue is "entirely" occupied)')
......
......@@ -87,8 +87,6 @@ CONTAINS
! zelec : number of electrons
! spindg : spindegeneracy (2 in nonmagnetic calculations)
! seigv : weighted sum of the occupied valence eigenvalues
! seigsc : weighted sum of the semi-core eigenvalues
! seigscv : sum of seigv and seigsc
! ts : entropy contribution to the free energy
!
!***********************************************************************
......@@ -105,7 +103,6 @@ CONTAINS
!
spindg = 2.0/REAL(input%jspins)
n = 0
results%seigsc = 0.0
ssc = 0.0
n_help = 0
!
......@@ -230,7 +227,7 @@ CONTAINS
ENDIF
ENDIF
IF ( fmpi%irank == 0 ) WRITE (oUnit,FMT=8020) results%ef,nstef,seigv,ws,results%seigsc,ssc
IF ( fmpi%irank == 0 ) WRITE (oUnit,FMT=8020) results%ef,nstef,seigv,ws,ssc
!+po
results%ts = 0.0
......@@ -249,7 +246,6 @@ CONTAINS
CALL fertetra(input,noco,kpts,fmpi,results%neig(:,sslice(1):sslice(2)), results%eig(:,:,sslice(1):sslice(2)),&
results%ef,results%w_iks(:,:,sslice(1):sslice(2)),results%seigv)
ENDIF
results%seigscv = results%seigsc + results%seigv
IF (mspin == 2) THEN
WRITE(oUnit,*) "Different Fermi-energies for both spins:"
......@@ -275,7 +271,6 @@ CONTAINS
& 10x,'number of occ. states (T=0) :',i11,/,&
& 10x,'first approx. to seigv (T=0) :',f11.6,' htr',/,&
& 10x,'sum of weights of occ. states :',f11.6,/,&
& 10x,'sum of semicore eigenvalues :',f11.6,' htr',/,&
& 10x,'sum of semicore charge :',f11.6,' e',/)
END SUBROUTINE fermie
END MODULE m_fermie
......@@ -125,7 +125,7 @@ CONTAINS
skip=.FALSE.
RETURN
ENDIF
this%evsum(this%directions_done)=results%seigv/2.0
this%evsum(this%directions_done)=results%seigv
skip=.TRUE.
END FUNCTION mae_eval
......
......@@ -419,8 +419,8 @@ CONTAINS
IF (fi%noco%l_soc .AND. (.NOT. fi%noco%l_noco)) THEN
input_soc%zelec = fi%input%zelec*2
CALL fermie(eig_id, fmpi, fi%kpts, input_soc, fi%noco, enpara%epara_min, fi%cell, results)
results%seigscv = results%seigscv/2
results%ts = results%ts/2
results%seigv = results%seigv / 2.0
results%ts = results%ts / 2.0
ELSE
CALL fermie(eig_id, fmpi, fi%kpts, fi%input, fi%noco, enpara%epara_min, fi%cell, results)
ENDIF
......
......@@ -14,10 +14,10 @@ CONTAINS
! single particle energies
! SEIGC sum of the eigenvalues of the core states
! calculated in cdngen.f
! SEIGSCV sum of the eigenvalues of the semicore and valence states
! SEIGV sum of the eigenvalues of the semicore and valence states
! calculated in fermie.f
! TS : entropy contribution to the free energy
! SEIGC,SEIGSCV, TS are calculated in fermie.f
! SEIGC,SEIGV, TS are calculated in fermie.f
! ***************************************************
! TE_VCOUL : charge density-coulomb potential integral
! TE_VEFF: charge density-effective potential integral
......@@ -27,10 +27,10 @@ CONTAINS
! VMD : Madelung term
! ***************************************************
! TOTE : total energy due to all electrons
! TOTE = SEIGC + SEIGSCV + TE_VCOUL/2 -TE_VEFF + TE_EXC + VMD
! TOTE = SEIGC + SEIGV + TE_VCOUL/2 -TE_VEFF + TE_EXC + VMD
!
! if HF calculation/hybinp-functional calculation :
! TOTE = SEIGC + SEIGSCV + TE_VCOUL/2 -TE_VEFF + TE_EXC_loc + VMD - 1/2 E_FOCK
! TOTE = SEIGC + SEIGV + TE_VCOUL/2 -TE_VEFF + TE_EXC_loc + VMD - 1/2 E_FOCK
!
! E_FOCK: sum of diagonal elements of fock matrix
!
......@@ -93,7 +93,7 @@ CONTAINS
!
! ---> sum of eigenvalues (core, semicore and valence states)
!
eigSum = results%seigscv + results%seigc
eigSum = results%seigv + results%seigc
results%tote = eigSum
WRITE (oUnit,FMT=8010) results%tote
8010 FORMAT (/,10x,'sum of eigenvalues =',t40,f20.10)
......@@ -227,7 +227,7 @@ CONTAINS
END IF
CALL openXMLElementFormPoly('sumOfEigenvalues',(/'value'/),(/eigSum/),reshape((/32,20/),(/1,2/)))
CALL writeXMLElementFormPoly('coreElectrons',(/'value'/),(/results%seigc/),reshape((/32,20/),(/1,2/)))
CALL writeXMLElementFormPoly('valenceElectrons',(/'value'/),(/results%seigscv/),reshape((/29,20/),(/1,2/)))
CALL writeXMLElementFormPoly('valenceElectrons',(/'value'/),(/results%seigv/),reshape((/29,20/),(/1,2/)))
CALL closeXMLElement('sumOfEigenvalues')
CALL writeXMLElementFormPoly('densityCoulombPotentialIntegral',(/'value'/),(/results%te_vcoul/),reshape((/17,20/),(/1,2/)))
CALL writeXMLElementFormPoly('densityEffectivePotentialIntegral',(/'value'/),(/results%te_veff/),reshape((/15,20/),(/1,2/)))
......
......@@ -24,9 +24,7 @@ MODULE m_types_misc
REAL, ALLOCATABLE :: force_old(:,:) !< Forces on all atoms from last iteration
REAL :: ef !<Fermie energy
REAL :: seigc !<sum of the core eigenvalues
REAL :: seigsc !<weighted sum of the semi-core eigenvalues
REAL :: seigv !<weighted sum of the occupied valence eigenvalues
REAL :: seigscv !<sum of seigv and seigsc
REAL :: ts !<entropy contribution to the free energy
REAL :: te_vcoul !<charge density-coulomb potential integral
REAL :: te_veff !<charge density-effective potential integral
......@@ -114,9 +112,7 @@ CONTAINS
INTEGER :: neigd2
thisResults%seigc = 0.0
thisResults%seigsc = 0.0
thisResults%seigv = 0.0
thisResults%seigscv = 0.0
thisResults%e_ldau = 0.0
thisResults%ts = 0.0
......
Supports Markdown
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment