mirror of https://gitlab.com/QEF/q-e.git
Beautifications
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@ -730,7 +730,7 @@
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REAL(kind=DP) :: zero_vect(3)
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REAL(kind=DP) :: zero_vect(3)
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!! temporary zero vector
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!! temporary zero vector
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REAL(kind=DP) :: delta
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REAL(kind=DP) :: delta
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!! \delta_nm = 1 if n == m and 0 if n .neq. m
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!! \delta_nm = 1 if n == m and 0 if n /= m
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!
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!
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COMPLEX(kind=DP) :: Apos(3,nbndsub,nbndsub,nks)
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COMPLEX(kind=DP) :: Apos(3,nbndsub,nbndsub,nks)
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!! A^W_{mn,\alpha}(k)
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!! A^W_{mn,\alpha}(k)
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@ -921,6 +921,18 @@
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iq_restart = 1
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iq_restart = 1
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first_cycle = .FALSE.
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first_cycle = .FALSE.
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first_time = .TRUE.
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first_time = .TRUE.
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IF (scattering .AND. .NOT. iterative_bte) THEN
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ALLOCATE (inv_tau_all(nstemp, ibndmax-ibndmin+1, nkqtotf/2))
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ALLOCATE (zi_allvb(nstemp, ibndmax-ibndmin+1, nkqtotf/2))
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inv_tau_all(:,:,:) = zero
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zi_allvb(:,:,:) = zero
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ENDIF
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IF (int_mob .AND. carrier) THEN
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ALLOCATE (inv_tau_allcb(nstemp, ibndmax-ibndmin+1, nkqtotf/2))
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ALLOCATE (zi_allcb(nstemp, ibndmax-ibndmin+1, nkqtotf/2))
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inv_tau_allcb(:,:,:) = zero
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zi_allcb(:,:,:) = zero
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ENDIF
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!
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!
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! Restart in SERTA case or self-energy case
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! Restart in SERTA case or self-energy case
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IF (restart) THEN
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IF (restart) THEN
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@ -996,18 +1008,6 @@
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! Fine mesh set of g-matrices. It is large for memory storage
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! Fine mesh set of g-matrices. It is large for memory storage
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ALLOCATE (epf17(ibndmax-ibndmin+1, ibndmax-ibndmin+1, nmodes, nkf))
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ALLOCATE (epf17(ibndmax-ibndmin+1, ibndmax-ibndmin+1, nmodes, nkf))
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epf17(:,:,:,:) = czero
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epf17(:,:,:,:) = czero
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IF (scattering .AND. .NOT. iterative_bte) THEN
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ALLOCATE (inv_tau_all(nstemp, ibndmax-ibndmin+1, nkqtotf/2))
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ALLOCATE (zi_allvb(nstemp, ibndmax-ibndmin+1, nkqtotf/2))
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inv_tau_all(:,:,:) = zero
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zi_allvb(:,:,:) = zero
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ENDIF
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IF (int_mob .AND. carrier) THEN
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ALLOCATE (inv_tau_allcb(nstemp, ibndmax-ibndmin+1, nkqtotf/2))
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ALLOCATE (zi_allcb(nstemp, ibndmax-ibndmin+1, nkqtotf/2))
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inv_tau_allcb(:,:,:) = zero
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zi_allcb(:,:,:) = zero
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ENDIF
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IF (elecselfen .OR. plselfen) THEN
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IF (elecselfen .OR. plselfen) THEN
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ALLOCATE (sigmar_all(ibndmax-ibndmin+1, nkqtotf/2))
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ALLOCATE (sigmar_all(ibndmax-ibndmin+1, nkqtotf/2))
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ALLOCATE (sigmai_all(ibndmax-ibndmin+1, nkqtotf/2))
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ALLOCATE (sigmai_all(ibndmax-ibndmin+1, nkqtotf/2))
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@ -290,14 +290,14 @@
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COMPLEX(kind=DP), ALLOCATABLE :: epmatlrT(:,:,:,:)
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COMPLEX(kind=DP), ALLOCATABLE :: epmatlrT(:,:,:,:)
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!! Long-range temp. save
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!! Long-range temp. save
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!
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!
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IF (nbndsub.ne.nbnd) &
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IF (nbndsub /= nbnd) &
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WRITE(stdout, '(/,5x,a,i4)' ) 'Band disentanglement is used: nbndsub = ', nbndsub
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WRITE(stdout, '(/,5x,a,i4)' ) 'Band disentanglement is used: nbndsub = ', nbndsub
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!
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!
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ALLOCATE ( cu ( nbnd, nbndsub, nks), &
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ALLOCATE (cu(nbnd, nbndsub, nks))
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cuq ( nbnd, nbndsub, nks), &
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ALLOCATE (cuq(nbnd, nbndsub, nks))
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lwin ( nbnd, nks ), &
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ALLOCATE (lwin(nbnd, nks))
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lwinq ( nbnd, nks ), &
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ALLOCATE (lwinq(nbnd, nks))
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exband ( nbnd ) )
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ALLOCATE (exband(nbnd))
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!
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!
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CALL start_clock ( 'ephwann' )
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CALL start_clock ( 'ephwann' )
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!
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!
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@ -311,7 +311,7 @@
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! We need some crystal info
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! We need some crystal info
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IF (mpime == ionode_id) THEN
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IF (mpime == ionode_id) THEN
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!
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!
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OPEN(UNIT=crystal,FILE='crystal.fmt',status='old',iostat=ios)
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OPEN (UNIT = crystal, FILE = 'crystal.fmt', STATUS = 'old', IOSTAT = ios)
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READ (crystal,*) nat
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READ (crystal,*) nat
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READ (crystal,*) nmodes
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READ (crystal,*) nmodes
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READ (crystal,*) nelec
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READ (crystal,*) nelec
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@ -1307,7 +1307,7 @@
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ELSE
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ELSE
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ef0 = efnew
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ef0 = efnew
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!ef0 = efermig(etf, nbndsub, nkqf, nelec, wkf, degaussw, ngaussw, 0, isk)
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!ef0 = efermig(etf, nbndsub, nkqf, nelec, wkf, degaussw, ngaussw, 0, isk)
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! if some bands are skipped (nbndskip.neq.0), nelec has already been recalculated
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! if some bands are skipped (nbndskip /= 0), nelec has already been recalculated
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! in ephwann_shuffle
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! in ephwann_shuffle
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ENDIF
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ENDIF
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!
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!
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@ -187,7 +187,7 @@
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ELSE IF (nsmear > 1) THEN
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ELSE IF (nsmear > 1) THEN
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!
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!
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ef0 = efermig(etf, nbndsub, nkqf, nelec, wkf, degaussw0, ngaussw, 0, isk_dummy)
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ef0 = efermig(etf, nbndsub, nkqf, nelec, wkf, degaussw0, ngaussw, 0, isk_dummy)
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! if some bands are skipped (nbndskip.neq.0), nelec has already been
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! if some bands are skipped (nbndskip /= 0), nelec has already been
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! recalculated
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! recalculated
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! in ephwann_shuffle
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! in ephwann_shuffle
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!
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!
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@ -109,7 +109,7 @@
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ELSE
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ELSE
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!
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!
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ef0 = efnew ! Fermi energy is recalculated on the fine mesh!!
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ef0 = efnew ! Fermi energy is recalculated on the fine mesh!!
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! if some bands are skipped (nbndskip.neq.0), nelec has already been recalculated
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! if some bands are skipped (nbndskip /= 0), nelec has already been recalculated
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! in ephwann_shuffle
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! in ephwann_shuffle
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!
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!
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ENDIF
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ENDIF
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@ -144,7 +144,7 @@
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ELSE
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ELSE
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!
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!
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ef0 = efermig(etf, nbndsub, nkqf, nelec, wkf, degaussw, ngaussw, 0, isk_dummy)
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ef0 = efermig(etf, nbndsub, nkqf, nelec, wkf, degaussw, ngaussw, 0, isk_dummy)
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! if some bands are skipped (nbndskip.neq.0), nelec has already been recalculated
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! if some bands are skipped (nbndskip /= 0), nelec has already been recalculated
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! in ephwann_shuffle
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! in ephwann_shuffle
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!
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!
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ENDIF
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ENDIF
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@ -151,7 +151,7 @@
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ELSE IF (nsmear > 1) THEN
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ELSE IF (nsmear > 1) THEN
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!
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!
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ef0 = efermig(etf, nbndsub, nkqf, nelec, wkf, degaussw, ngaussw, 0, isk_dummy)
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ef0 = efermig(etf, nbndsub, nkqf, nelec, wkf, degaussw, ngaussw, 0, isk_dummy)
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! if some bands are skipped (nbndskip.neq.0), nelec has already been
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! if some bands are skipped (nbndskip /= 0), nelec has already been
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! recalculated in ephwann_shuffle
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! recalculated in ephwann_shuffle
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!
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!
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ELSE !SP: This is added for efficiency reason because the efermig routine is slow
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ELSE !SP: This is added for efficiency reason because the efermig routine is slow
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@ -94,7 +94,7 @@
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ELSE
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ELSE
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!
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!
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ef0 = efermig(etf, nbndsub, nkqf, nelec, wkf, degaussw, ngaussw, 0, isk_dummy)
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ef0 = efermig(etf, nbndsub, nkqf, nelec, wkf, degaussw, ngaussw, 0, isk_dummy)
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! if some bands are skipped (nbndskip.neq.0), nelec has already been recalculated
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! if some bands are skipped (nbndskip /= 0), nelec has already been recalculated
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! in ephwann_shuffle
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! in ephwann_shuffle
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!
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!
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ENDIF
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ENDIF
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