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Various cosmetic changes in EPW.

This commit is contained in:
Samuel Ponce 2018-02-15 12:28:29 +00:00
parent 8dbf4faf0d
commit e89fd850e1
6 changed files with 20 additions and 19 deletions
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6
EPW/src/ephwann_shuffle.f90
View File

@ -472,7 +472,11 @@
IF ( ALLOCATED (cuq) ) DEALLOCATE (cuq)
IF ( ALLOCATED (lwin) ) DEALLOCATE (lwin)
IF ( ALLOCATED (lwinq) ) DEALLOCATE (lwinq)
CLOSE(iunepmatwe)
IF (etf_mem == 1) THEN
CLOSE(iunepmatwe, status = 'delete')
ELSE
CLOSE(iunepmatwe)
ENDIF
#ifdef __MPI
CLOSE(iunepmatwp)
#endif

2
EPW/src/ephwann_shuffle_mem.f90
View File

@ -456,7 +456,7 @@
IF ( ALLOCATED (cuq) ) DEALLOCATE (cuq)
IF ( ALLOCATED (lwin) ) DEALLOCATE (lwin)
IF ( ALLOCATED (lwinq) ) DEALLOCATE (lwinq)
CLOSE(iunepmatwe)
CLOSE(iunepmatwe, status = 'delete')
CLOSE(iunepmatwp)
!
! Check Memory usage

2
EPW/src/loadkmesh.f90
View File

@ -41,7 +41,7 @@ SUBROUTINE loadkmesh_para
IF (mpime .eq. ionode_id) THEN
IF (filkf .ne. '') THEN ! load from file (crystal coordinates)
!
WRITE(stdout, *) ' Using k-mesh file: ', trim(filkf)
WRITE(stdout, *) ' Using k-mesh file: ', trim(filkf)
OPEN( unit = iunkf, file = filkf, status = 'old', form = 'formatted',err=100, iostat=ios)
100 CALL errore('loadkmesh_para','opening file '//filkf,abs(ios))
READ(iunkf, *) nkqtotf

4
EPW/src/loadqmesh.f90
View File

@ -39,7 +39,7 @@ SUBROUTINE loadqmesh_para
IF (mpime .eq. ionode_id) THEN
IF (filqf .ne. '') THEN ! load from file (crystal coordinates)
!
WRITE(stdout, *) ' Using q-mesh file: ', trim(filqf)
WRITE(stdout, *) ' Using q-mesh file: ', trim(filqf)
IF (lscreen) WRITE(stdout, *) ' WARNING: if lscreen=.true., q-mesh needs to be [-0.5:0.5] (crystal)'
OPEN( unit = iunqf, file = filqf, status = 'old', form = 'formatted',err=100, iostat=ios)
100 CALL errore('loadkmesh_para','opening file '//filqf,abs(ios))
@ -212,7 +212,7 @@ SUBROUTINE loadqmesh_serial
!
! Each pool gets its own copy from the action=read statement
!
WRITE (stdout, *) ' Using q-mesh file: ', trim(filqf)
WRITE (stdout, *) ' Using q-mesh file: ', trim(filqf)
IF (lscreen) WRITE(stdout, *) ' WARNING: if lscreen=.true., q-mesh needs to be [-0.5:0.5] (crystal)'
OPEN ( unit = iunqf, file = filqf, status = 'old', form = 'formatted', err=100, iostat=ios)
100 CALL errore('loadqmesh_serial','opening file '//filqf,abs(ios))

2
EPW/src/pw2wan90epw.f90
View File

@ -410,7 +410,7 @@ SUBROUTINE setup_nnkp ( )
!
! Read data about neighbours
WRITE(stdout,*)
WRITE(stdout,*) ' Reading data about k-point neighbours '
WRITE(stdout,*) ' Reading data about k-point neighbours '
WRITE(stdout,*)
IF (meta_ionode) THEN
DO ik=1, iknum

23
EPW/src/readmat_shuffle2.f90
View File

@ -133,7 +133,7 @@
END IF
!
IF (lrigid) THEN
WRITE (6,'(8x,a)') 'Read dielectric tensor and effective charges'
WRITE (stdout,'(5x,a)') 'Read dielectric tensor and effective charges'
zstar = zstar_
epsi = epsi_
!ASR on effective charges
@ -179,7 +179,7 @@
! [Gonze and Lee, PRB 55, 10361 (1998), Eq. (45) and (81)]
!
IF ( abs(q(1,iq)).lt.eps .and. abs(q(2,iq)).lt.eps .and. abs(q(3,iq)).lt.eps ) THEN
WRITE(6,'(8x,a)') 'Imposing acoustic sum rule on the dynamical matrix'
WRITE(stdout,'(5x,a)') 'Imposing acoustic sum rule on the dynamical matrix'
IF (lpolar .and. .not. lrigid) CALL errore('readmat_shuffle2', &
&'You set lpolar = .true. but did not put epsil = true in the PH calculation at Gamma. ',1)
ENDIF
@ -302,7 +302,7 @@
! [Gonze and Lee, PRB 55, 10361 (1998), Eq. (45) and (81)]
!
IF ( abs(q(1,iq)).lt.eps .and. abs(q(2,iq)).lt.eps .and. abs(q(3,iq)).lt.eps ) then
WRITE(6,'(8x,a)') 'Imposing acoustic sum rule on the dynamical matrix'
WRITE(stdout,'(5x,a)') 'Imposing acoustic sum rule on the dynamical matrix'
ENDIF
DO na = 1,nat
DO ipol = 1,3
@ -360,7 +360,7 @@
read (iudyn,'(a)') line
read (iudyn,*) ((zstar(i,j,na), j=1,3), i=1,3)
ENDDO
WRITE (stdout,'(8x,a)') 'Read dielectric tensor and effective charges'
WRITE (stdout,'(5x,a)') 'Read dielectric tensor and effective charges'
!
!ASR on effective charges
DO i=1,3
@ -437,7 +437,7 @@
CALL wsinit(rws,nrwsx,nrws,atws)
CALL dynifc2blochc (nmodes, rws, nrws, q(:,1), dynq_tmp)
dynq(:,:,iq_first)=dynq_tmp
write(stdout,*) " Dyn mat calculated from ifcs"
WRITE (stdout,'(5x,a)') "Dyn mat calculated from ifcs"
!
ENDIF
!
@ -760,7 +760,7 @@
CALL mp_bcast (ibrav_, root_pool, intra_pool_comm)
!
write(stdout,*) ' IFC last ', ifc(nq1,nq2,nq3,3,3,nat,nat)
WRITE(stdout,'(5x,"IFC last ", 1f12.7)') ifc(nq1,nq2,nq3,3,3,nat,nat)
!
CALL set_asr2 (asr_typ, nq1, nq2, nq3, ifc, zstar, &
nat, ibrav_, tau_)
@ -771,7 +771,6 @@
ENDIF
!
WRITE(stdout,'(/5x,"Finished reading ifcs"/)')
write(stdout,*) " IFC ", ifc(1,1,1,1,1,1,1), ifc(nq1,nq2,nq3,3,3,nat,nat)
!
END SUBROUTINE read_ifc
!-------------------------------------------------------------------------------
@ -877,7 +876,7 @@ SUBROUTINE set_asr2 (asr, nr1, nr2, nr3, frc, zeu, nat, ibrav, tau)
end do
end do
end do
write(stdout,*) " Imposed simple ASR"
WRITE (stdout,'(5x,a)') " Imposed simple ASR"
!
return
!
@ -1006,8 +1005,7 @@ SUBROUTINE set_asr2 (asr, nr1, nr2, nr3, frc, zeu, nat, ibrav, tau)
!
zeu_new(:,:,:)=zeu_new(:,:,:) - zeu_w(:,:,:)
call sp_zeu(zeu_w,zeu_w,nat,norm2)
write(stdout,'("Norm of the difference between old and new effective ", &
& "charges: ",F25.20)') SQRT(norm2)
WRITE(stdout,'(5x,"Norm of the difference between old and new effective charges: ", 1f12.7)') SQRT(norm2)
!
! Check projection
!
@ -1247,8 +1245,7 @@ SUBROUTINE set_asr2 (asr, nr1, nr2, nr3, frc, zeu, nat, ibrav, tau)
!
frc_new(:,:,:,:,:,:,:)=frc_new(:,:,:,:,:,:,:) - w(:,:,:,:,:,:,:)
call sp1(w,w,nr1,nr2,nr3,nat,norm2)
write(stdout,'("Norm of the difference between old and new force-constants:",&
& F25.20)') SQRT(norm2)
WRITE(stdout,'(5x,"Norm of the difference between old and new force-constants: ", 1f12.7)') SQRT(norm2)
!
! Check projection
!
@ -1284,7 +1281,7 @@ SUBROUTINE set_asr2 (asr, nr1, nr2, nr3, frc, zeu, nat, ibrav, tau)
deallocate (x, w)
deallocate (v, ind_v)
deallocate (frc_new)
write(stdout,*) " Imposed crystal ASR"
WRITE (stdout,'(5x,a)') "Imposed crystal ASR"
!
return
end subroutine set_asr2