mirror of https://gitlab.com/QEF/q-e.git
All routines that read and write on files that are
not stdout are shifted from the main program to io_routines.f90 . This includes read_core_abs read_save_file read_header_save_file write_save_file read_gamma_file MCB git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11695 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
calandra
parent
3c796dfe2f
commit
d848c8bf61
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@ -28,6 +28,7 @@ XOBJS = \
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./xanes_dipole.o \
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./check_orthogonality_k_epsilon.o \
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./assign_paw_radii_to_species.o \
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./io_routines.o \
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./xanes_quadrupole.o
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@ -0,0 +1,434 @@
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!----------------------------------------------------------------------------
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!----------------------------------------------------------------------------
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SUBROUTINE read_core_abs(filename,core_wfn,nl_init)
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!--------------------------------------------------------------------------
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USE kinds, ONLY: DP
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USE atom, ONLY: rgrid
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!USE atom, ONLY : mesh !mesh(ntypx) number of mesh points
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USE xspectra,ONLY: xiabs
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USE io_global, ONLY : ionode, stdout
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IMPLICIT NONE
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INTEGER :: i, ierr, nbp, iblind
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INTEGER, dimension(2) :: nl_init
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CHARACTER (LEN=80) :: filename
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REAL(KIND=dp):: x
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REAL(KIND=dp):: core_wfn(*)
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!WRITE(6,*) 'xmesh=',rgrid(xiabs)%mesh
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open(unit=33,file=filename,form='formatted',iostat=ierr,status='old',err=123)
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123 if( ierr == 29 ) then
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if( ionode ) write(stdout, &
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'("ERROR: core wavefunction file ",A,&
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& " does not exist or is not located in the right folder !")') &
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trim(filename)
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call stop_xspectra
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else if( ierr /= 0 ) then
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if( ionode ) write(stdout, '("ERROR reading the core wavefunction file")')
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call stop_xspectra
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else
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continue
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end if
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rewind(33)
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!$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
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!<OB> Brute force identification of the core state:
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!$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
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nbp = rgrid(xiabs)%mesh
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! Determine how many lines to skip before reading the good core function
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select case( nl_init(1) )
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case(1)
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iblind = 1 !1s
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case(2)
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if( nl_init(2) == 0 ) then !2s
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iblind = nbp + 2
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else !2p
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iblind = 2*nbp + 3
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end if
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case(3)
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if( nl_init(2) == 0 ) then !3s
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iblind = 3*nbp + 4
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else if( nl_init(2) == 1 ) then !3p
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iblind = 4*nbp + 5
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else
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iblind = 5*nbp + 6 !3d
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end if
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end select
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do i = 1, iblind
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READ(33,*)
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end do
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DO i=1,nbp
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READ(33 ,*) x,core_wfn(i)
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ENDDO
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close(33)
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END SUBROUTINE read_core_abs
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!------------------------------------------------------------------------------
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!------------------------------------------------------------------------------
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SUBROUTINE read_save_file(a,b,xnorm,ncalcv,x_save_file,core_energy)
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!----------------------------------------------------------------------------
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! This routine reads the x_save_file (default name: xanes.sav)
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! (automatically named prefix_K.save for a K edge, in the next version).
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! This routine is used only if xonly_plot=.true.
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!----------------------------------------------------------------------------
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USE kinds, ONLY: DP
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USE constants, ONLY: rytoev
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USE klist, ONLY: nks, nkstot
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USE xspectra, ONLY: xnitermax, xang_mom, xiabs, &
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n_lanczos, save_file_version, &
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save_file_kind, calculated, &
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xe0, xe0_default, xe0_ry
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USE ener, ONLY: ef
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USE io_global, ONLY: stdout, ionode
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USE lsda_mod, ONLY: nspin, lsda
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IMPLICIT NONE
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! Arguments
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REAL(dp), INTENT (INOUT) :: a(xnitermax,n_lanczos,nks)
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REAL(dp), INTENT (INOUT) :: b(xnitermax,n_lanczos,nks)
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REAL(dp), INTENT (INOUT) :: xnorm(n_lanczos,nks)
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INTEGER, INTENT (INOUT) :: ncalcv(n_lanczos,nks)
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CHARACTER(LEN=256), INTENT (IN) :: x_save_file
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REAL(dp), INTENT (OUT) :: core_energy
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! Local variables
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! NB: The '_r' suffix means 'read in x_save_file'
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INTEGER :: ierr, nkstot_r
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INTEGER :: xm_r, nc_r, ncomp_max
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INTEGER :: i, j, k, ncalcv_max
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INTEGER :: calculated_all(n_lanczos,nkstot)
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INTEGER, ALLOCATABLE :: ncalcv_all(:,:)
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REAL(dp) :: xepsilon_r(3), xkvec_r(3)
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REAL(dp), ALLOCATABLE :: a_all(:,:), b_all(:,:), xnorm_all(:,:), aux(:,:)
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ALLOCATE(a_all(xnitermax,nkstot))
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ALLOCATE(b_all(xnitermax,nkstot))
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ALLOCATE(xnorm_all(n_lanczos,nkstot))
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ALLOCATE(ncalcv_all(n_lanczos,nkstot))
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ALLOCATE(aux(xnitermax,nks))
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a(:,:,:) = 0.d0
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b(:,:,:) = 0.d0
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xnorm(:,:) = 0.d0
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ncalcv(:,:) = 0
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calculated_all(:,:) = 0
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OPEN ( UNIT = 10, FILE = x_save_file, FORM = 'FORMATTED', &
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STATUS = 'UNKNOWN', IOSTAT = ierr )
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CALL errore( 'iosys', 'x_save_file ' // TRIM( x_save_file ) // &
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& ' not found' , ierr )
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WRITE(stdout,'(5x,"x_save_file name: ",a)') TRIM( x_save_file )
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REWIND(10)
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IF (save_file_version == 0) then
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WRITE(stdout,'(5x,a)') 'x_save_file version: old'
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!ELSEIF(save_file_version == 1) then
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! WRITE(stdout,'(5x,a)') 'x_save_file version: 1'
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ELSE
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WRITE(stdout,'(5x,a,i3)') 'x_save_file version: ', save_file_version
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DO i = 1, 6
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READ(10,*)
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ENDDO
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ENDIF
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WRITE(stdout,*)
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READ(10,*) lsda, nspin
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WRITE(stdout,'(5x,a,i2)') 'nspin:',nspin
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READ(10,*) xm_r, nkstot_r, xnitermax
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WRITE(stdout,'(5x,a,i4)') 'number of k-points:',nkstot
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WRITE(stdout,*)
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WRITE(stdout,'(5x,a,i4)') 'final-state angular momentum (xm_r): ',xm_r
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IF (xm_r==1) THEN
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WRITE(stdout,'(5x,a)') ' => electric-dipole approximation'
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ELSEIF (xm_r==2) THEN
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WRITE(stdout,'(5x,a)') ' => electric-quadrupole approximation'
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ELSE
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WRITE(stdout,'(5x,a)') 'Wrong value of xm_r: STOP'
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CALL stop_xspectra
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ENDIF
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IF(xm_r.NE.xang_mom) &
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CALL errore('read_save_file','xm_r is different from xang_mom=',xang_mom)
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READ(10,*) ncalcv_max
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IF(ncalcv_max.GT.xnitermax) THEN
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WRITE(stdout,'(5x,a,i5)') 'ncalcv_max=',ncalcv_max
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CALL errore('read_save_file','ncalcv_max is grater than xnitermax=', &
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xnitermax)
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ENDIF
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WRITE(stdout,*)
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IF (save_file_version < 2) THEN
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READ(10,*) core_energy
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ELSE
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READ(10,*) core_energy, ef
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WRITE(stdout,'(5x,a,f9.4)') 'Fermi level [eV]:', ef
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ENDIF
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WRITE(stdout,'(5x,a,f10.3,/)') 'core energy [eV]:', core_energy
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READ(10,*) (xkvec_r(i),i=1,3)
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!WRITE(stdout,*) '---------------------------------------------------------'
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!WRITE(stdout,*) 'xkvec read from savefile'
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!WRITE(stdout,*) (xkvec_r(i),i=1,3)
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READ(10,*) (xepsilon_r(i),i=1,3)
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!WRITE(stdout,*) 'xepsilon read from file'
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!WRITE(stdout,*) (xepsilon_r(i),i=1,3)
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!WRITE(stdout,*) '---------------------------------------------------------'
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!write(stdout,*) 'n_lanczos=', n_lanczos
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WRITE(stdout,'(5x,a,1x,3(f10.6,1x))') 'xepsilon [Cartesian frame]:',&
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(xepsilon_r(i),i=1,3)
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IF (xm_r==2) WRITE(stdout,'(5x,a,1x,3(f10.6,1x))') &
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'xkvec [Cartesian frame]:', (xkvec_r(i),i=1,3)
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WRITE(stdout,*)
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DO i = 1, n_lanczos
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IF (TRIM(save_file_kind).eq.'unfinished') THEN
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READ(10,*) (calculated_all(i,j),j=1,nkstot)
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ENDIF
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READ(10,*) (xnorm_all(i,j),j=1,nkstot)
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READ(10,*) (ncalcv_all(i,j),j=1,nkstot)
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READ(10,*) ((a_all(j,k),j=1,ncalcv_max),k=1,nkstot)
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READ(10,*) ((b_all(j,k),j=1,ncalcv_max),k=1,nkstot)
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#ifdef __MPI
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CALL poolscatter(xnitermax,nkstot,a_all,nks,aux)
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a(1:xnitermax,i,1:nks)=aux(1:xnitermax,1:nks)
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CALL poolscatter(xnitermax,nkstot,b_all,nks,aux)
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b(1:xnitermax,i,1:nks)=aux(1:xnitermax,1:nks)
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#else
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a(1:xnitermax,i,1:nkstot)=a_all(1:ncalcv_max,1:nkstot)
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b(1:xnitermax,i,1:nkstot)=b_all(1:ncalcv_max,1:nkstot)
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#endif
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ENDDO
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CLOSE(10)
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#ifdef __MPI
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CALL poolscatter(n_lanczos,nkstot,xnorm_all,nks,xnorm)
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CALL ipoolscatter(n_lanczos,nkstot,ncalcv_all,nks,ncalcv)
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CALL ipoolscatter(n_lanczos,nkstot,calculated_all,nks,calculated)
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#else
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IF(nks.NE.nkstot) THEN
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CALL errore('read_save_file','nks\=nkstot',1)
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ENDIF
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xnorm(1:n_lanczos,1:nkstot) = xnorm_all(1:n_lanczos,1:nkstot)
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ncalcv(1:n_lanczos,1:nkstot) = ncalcv_all(1:n_lanczos,1:nkstot)
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calculated(1:n_lanczos,1:nkstot) = calculated_all(1:n_lanczos,1:nkstot)
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#endif
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DEALLOCATE(a_all)
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DEALLOCATE(b_all)
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DEALLOCATE(xnorm_all)
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DEALLOCATE(ncalcv_all)
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DEALLOCATE(aux)
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END SUBROUTINE read_save_file
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!------------------------------------------------------------------------------
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!------------------------------------------------------------------------------
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SUBROUTINE read_header_save_file(x_save_file)
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!----------------------------------------------------------------------------
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USE kinds, ONLY: DP
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USE klist, ONLY: nkstot
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USE lsda_mod, ONLY: nspin,lsda
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USE xspectra, ONLY: save_file_version, save_file_kind, n_lanczos
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USE io_global,ONLY: stdout
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IMPLICIT NONE
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CHARACTER(LEN=256), INTENT (IN) :: x_save_file
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INTEGER :: ierr, nkstot_r
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INTEGER :: xm_r
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CHARACTER :: c
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OPEN ( UNIT = 10, FILE = x_save_file, FORM = 'FORMATTED', &
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STATUS = 'UNKNOWN', IOSTAT = ierr )
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CALL errore( 'iosys', 'x_save_file ' // TRIM( x_save_file ) // &
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& ' not found' , ierr )
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REWIND(10)
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READ(10, '(a1)') c
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REWIND(10)
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IF (c == '#') then
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READ(10, '(20x,i8)') save_file_version
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READ(10, '(20x,a32)') save_file_kind
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READ(10,*)
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READ(10,'(27x,i4)') n_lanczos
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READ(10,*)
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READ(10,*)
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ELSE
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save_file_version=0
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save_file_kind='xanes_old'
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n_lanczos=1
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ENDIF
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READ(10,*) lsda,nspin
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READ(10,*) xm_r,nkstot_r
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nkstot=nkstot_r
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CLOSE(10)
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RETURN
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END SUBROUTINE read_header_save_file
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!------------------------------------------------------------------------------
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!------------------------------------------------------------------------------
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SUBROUTINE write_save_file(a,b,xnorm,ncalcv,x_save_file)
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!----------------------------------------------------------------------------
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USE kinds, ONLY: DP
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USE io_global, ONLY : stdout
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USE constants, ONLY: rytoev
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USE klist, ONLY: nks, nkstot
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USE xspectra, ONLY: xnitermax, xang_mom, xkvec, xepsilon, xiabs, &
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save_file_version, save_file_kind, &
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n_lanczos, calculated, edge
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USE ener, ONLY: ef
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USE io_global, ONLY: ionode
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!*apsi USE uspp_param, ONLY : psd
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USE lsda_mod, ONLY: nspin,lsda
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USE uspp_param, ONLY: upf
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USE edge_energy, ONLY: getE
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!
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IMPLICIT NONE
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! Arguments
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REAL(dp), INTENT (IN) :: a(xnitermax,n_lanczos,nks)
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REAL(dp), INTENT (IN) :: b(xnitermax,n_lanczos,nks)
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REAL(dp), INTENT (IN) :: xnorm(n_lanczos,nks)
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INTEGER, INTENT (IN) :: ncalcv(n_lanczos,nks)
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CHARACTER(LEN=256), INTENT (IN) :: x_save_file ! could be removed,
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! exists in module
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! Local variables
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INTEGER :: ierr
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INTEGER :: i, j, k
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INTEGER :: ncalcv_max
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INTEGER :: calculated_all(n_lanczos,nkstot)
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INTEGER, ALLOCATABLE :: ncalcv_all(:,:)
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REAL(dp), ALLOCATABLE :: a_all(:,:), b_all(:,:), xnorm_all(:,:)
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CHARACTER(LEN=8) :: dte
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IF (ionode) CALL DATE_AND_TIME(date=dte)
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ALLOCATE(a_all(xnitermax,nkstot))
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ALLOCATE(b_all(xnitermax,nkstot))
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ALLOCATE(xnorm_all(n_lanczos,nkstot))
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ALLOCATE(ncalcv_all(n_lanczos,nkstot))
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ncalcv_all(:,:) = 0
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xnorm_all(:,:) = 0.d0
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ncalcv_all(1:n_lanczos,1:nks) = ncalcv(1:n_lanczos,1:nks)
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xnorm_all(1:n_lanczos,1:nks) = xnorm(1:n_lanczos,1:nks)
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calculated_all(1:n_lanczos,1:nks) = calculated(1:n_lanczos,1:nks)
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#ifdef __MPI
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CALL poolrecover(xnorm_all,n_lanczos,nkstot,nks)
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CALL ipoolrecover(ncalcv_all,n_lanczos,nkstot,nks)
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CALL ipoolrecover(calculated_all,n_lanczos,nkstot,nks)
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#endif
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ncalcv_max = 0
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DO j = 1, n_lanczos
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DO i = 1, nkstot
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IF (ncalcv_all(j,i).GT.ncalcv_max) ncalcv_max = ncalcv_all(j,i)
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ENDDO
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ENDDO
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IF ( ionode ) THEN
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OPEN ( UNIT = 10, FILE = x_save_file, FORM = 'FORMATTED', &
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STATUS = 'UNKNOWN', IOSTAT = ierr )
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REWIND(10)
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WRITE(10, '(a20,i8)') '# save_file_version=',save_file_version
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WRITE(10, '(a20,a32)') '# save_file_kind =',save_file_kind
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WRITE(10,'(a7,a8)') '# date=', dte
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WRITE(10,'(a27,i4)') '# number of lanczos stored=',n_lanczos
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WRITE(10,'(a1)') '#'
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WRITE(10,'(a1)') '#'
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WRITE(10,*) lsda,nspin
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WRITE(10,*) xang_mom,nkstot,xnitermax
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WRITE(10,*) ncalcv_max
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! WRITE(10,*) mygetK(upf(xiabs)%psd), ef ! ef here is in eV
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WRITE(10,*) getE(upf(xiabs)%psd,edge), ef ! ef here is in eV
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WRITE(10,*) (xkvec(i),i=1,3)
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WRITE(10,*) (xepsilon(i),i=1,3)
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ENDIF
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DO i=1, n_lanczos
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a_all(:,:) = 0.d0
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b_all(:,:) = 0.d0
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a_all(1:xnitermax,1:nks) = a(1:xnitermax,i,1:nks)
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b_all(1:xnitermax,1:nks) = b(1:xnitermax,i,1:nks)
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#ifdef __MPI
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CALL poolrecover(a_all,xnitermax,nkstot,nks)
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CALL poolrecover(b_all,xnitermax,nkstot,nks)
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#endif
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IF ( ionode) THEN
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IF (TRIM(save_file_kind).EQ.'unfinished') THEN
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WRITE(10,*) (calculated_all(i,j),j=1,nkstot)
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ENDIF
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WRITE(10,*) (xnorm_all(i,j),j=1,nkstot)
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WRITE(10,*) (ncalcv_all(i,j),j=1,nkstot)
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WRITE(10,*) ((a_all(j,k),j=1,ncalcv_max),k=1,nkstot)
|
||||
WRITE(10,*) ((b_all(j,k),j=1,ncalcv_max),k=1,nkstot)
|
||||
ENDIF
|
||||
ENDDO
|
||||
CLOSE(10)
|
||||
|
||||
WRITE(stdout,'(/,5x,a)') &
|
||||
'Results of STEP 1 successfully written in x_save_file'
|
||||
WRITE(stdout,'(5x,a18,/,5x,a2,2x,a65)') 'x_save_file name: ',&
|
||||
'->', x_save_file
|
||||
WRITE(stdout,'(5x,a21,i2)') 'x_save_file version: ', save_file_version
|
||||
|
||||
WRITE(stdout,'(/,5x,"... End STEP 1 ...",/)')
|
||||
|
||||
|
||||
DEALLOCATE(a_all)
|
||||
DEALLOCATE(b_all)
|
||||
DEALLOCATE(xnorm_all)
|
||||
DEALLOCATE(ncalcv_all)
|
||||
|
||||
END SUBROUTINE write_save_file
|
||||
|
||||
!------------------------------------------------------------------------------
|
||||
!------------------------------------------------------------------------------
|
||||
SUBROUTINE read_gamma_file
|
||||
!----------------------------------------------------------------------------
|
||||
USE gamma_variable_mod
|
||||
|
||||
IMPLICIT NONE
|
||||
INTEGER :: nl, ierr, i
|
||||
|
||||
OPEN ( UNIT = 21, FILE = gamma_file, FORM = 'formatted',&
|
||||
STATUS = 'unknown', IOSTAT = ierr)
|
||||
CALL errore('io ', 'gamma file '//TRIM(gamma_file)//' not found', abs (ierr))
|
||||
REWIND(21)
|
||||
|
||||
nl = 0
|
||||
|
||||
DO
|
||||
READ (21,'(a1)',iostat=ierr)
|
||||
IF (ierr.NE.0) EXIT
|
||||
nl = nl + 1
|
||||
ENDDO
|
||||
CLOSE(21)
|
||||
|
||||
gamma_lines = nl
|
||||
ALLOCATE(gamma_points(nl,2))
|
||||
|
||||
OPEN ( UNIT = 21, FILE = gamma_file, FORM = 'formatted',&
|
||||
STATUS = 'unknown', IOSTAT = ierr)
|
||||
REWIND(21)
|
||||
|
||||
DO i=1,nl
|
||||
READ(21,*) gamma_points(i,1), gamma_points(i,2)
|
||||
ENDDO
|
||||
|
||||
CLOSE(21)
|
||||
|
||||
END SUBROUTINE read_gamma_file
|
||||
|
||||
|
|
@ -56,6 +56,14 @@ init_gipaw_2.o : ../../Modules/recvec.o
|
|||
init_gipaw_2.o : ../../Modules/splinelib.o
|
||||
init_gipaw_2.o : ../../PW/src/pwcom.o
|
||||
init_gipaw_2.o : paw_gipaw.o
|
||||
io_routines.o : ../../Modules/atom.o
|
||||
io_routines.o : ../../Modules/constants.o
|
||||
io_routines.o : ../../Modules/io_global.o
|
||||
io_routines.o : ../../Modules/kind.o
|
||||
io_routines.o : ../../Modules/uspp.o
|
||||
io_routines.o : ../../PW/src/pwcom.o
|
||||
io_routines.o : gaunt_mod.o
|
||||
io_routines.o : xspectra_mod.o
|
||||
ipoolscatter.o : ../../Modules/kind.o
|
||||
ipoolscatter.o : ../../Modules/mp.o
|
||||
ipoolscatter.o : ../../Modules/mp_global.o
|
||||
|
|
|
|||
|
|
@ -461,80 +461,6 @@ SUBROUTINE stop_xspectra
|
|||
STOP
|
||||
END SUBROUTINE stop_xspectra
|
||||
|
||||
|
||||
!----------------------------------------------------------------------------
|
||||
!----------------------------------------------------------------------------
|
||||
SUBROUTINE read_core_abs(filename,core_wfn,nl_init)
|
||||
!--------------------------------------------------------------------------
|
||||
USE kinds, ONLY: DP
|
||||
USE atom, ONLY: rgrid
|
||||
!USE atom, ONLY : mesh !mesh(ntypx) number of mesh points
|
||||
USE xspectra,ONLY: xiabs
|
||||
USE io_global, ONLY : ionode, stdout
|
||||
|
||||
IMPLICIT NONE
|
||||
|
||||
INTEGER :: i, ierr, nbp, iblind
|
||||
INTEGER, dimension(2) :: nl_init
|
||||
CHARACTER (LEN=80) :: filename
|
||||
REAL(KIND=dp):: x
|
||||
REAL(KIND=dp):: core_wfn(*)
|
||||
|
||||
!WRITE(6,*) 'xmesh=',rgrid(xiabs)%mesh
|
||||
open(unit=33,file=filename,form='formatted',iostat=ierr,status='old',err=123)
|
||||
|
||||
123 if( ierr == 29 ) then
|
||||
if( ionode ) write(stdout, &
|
||||
'("ERROR: core wavefunction file ",A,&
|
||||
& " does not exist or is not located in the right folder !")') &
|
||||
trim(filename)
|
||||
call stop_xspectra
|
||||
else if( ierr /= 0 ) then
|
||||
if( ionode ) write(stdout, '("ERROR reading the core wavefunction file")')
|
||||
call stop_xspectra
|
||||
else
|
||||
continue
|
||||
end if
|
||||
|
||||
rewind(33)
|
||||
|
||||
!$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
|
||||
!<OB> Brute force identification of the core state:
|
||||
!$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
|
||||
|
||||
nbp = rgrid(xiabs)%mesh
|
||||
! Determine how many lines to skip before reading the good core function
|
||||
select case( nl_init(1) )
|
||||
case(1)
|
||||
iblind = 1 !1s
|
||||
case(2)
|
||||
if( nl_init(2) == 0 ) then !2s
|
||||
iblind = nbp + 2
|
||||
else !2p
|
||||
iblind = 2*nbp + 3
|
||||
end if
|
||||
case(3)
|
||||
if( nl_init(2) == 0 ) then !3s
|
||||
iblind = 3*nbp + 4
|
||||
else if( nl_init(2) == 1 ) then !3p
|
||||
iblind = 4*nbp + 5
|
||||
else
|
||||
iblind = 5*nbp + 6 !3d
|
||||
end if
|
||||
end select
|
||||
|
||||
do i = 1, iblind
|
||||
READ(33,*)
|
||||
end do
|
||||
|
||||
DO i=1,nbp
|
||||
READ(33 ,*) x,core_wfn(i)
|
||||
ENDDO
|
||||
|
||||
close(33)
|
||||
|
||||
END SUBROUTINE read_core_abs
|
||||
|
||||
!------------------------------------------------------------------------------
|
||||
!------------------------------------------------------------------------------
|
||||
SUBROUTINE define_index_arrays(paw_iltonhb)
|
||||
|
|
@ -974,326 +900,6 @@ SUBROUTINE check_paw_projectors(xiabs)
|
|||
|
||||
END SUBROUTINE check_paw_projectors
|
||||
|
||||
!------------------------------------------------------------------------------
|
||||
!------------------------------------------------------------------------------
|
||||
SUBROUTINE read_save_file(a,b,xnorm,ncalcv,x_save_file,core_energy)
|
||||
!----------------------------------------------------------------------------
|
||||
! This routine reads the x_save_file (default name: xanes.sav)
|
||||
! (automatically named prefix_K.save for a K edge, in the next version).
|
||||
! This routine is used only if xonly_plot=.true.
|
||||
!----------------------------------------------------------------------------
|
||||
USE kinds, ONLY: DP
|
||||
USE constants, ONLY: rytoev
|
||||
USE klist, ONLY: nks, nkstot
|
||||
USE xspectra, ONLY: xnitermax, xang_mom, xiabs, &
|
||||
n_lanczos, save_file_version, &
|
||||
save_file_kind, calculated, &
|
||||
xe0, xe0_default, xe0_ry
|
||||
USE ener, ONLY: ef
|
||||
USE io_global, ONLY: stdout, ionode
|
||||
USE lsda_mod, ONLY: nspin, lsda
|
||||
|
||||
IMPLICIT NONE
|
||||
! Arguments
|
||||
REAL(dp), INTENT (INOUT) :: a(xnitermax,n_lanczos,nks)
|
||||
REAL(dp), INTENT (INOUT) :: b(xnitermax,n_lanczos,nks)
|
||||
REAL(dp), INTENT (INOUT) :: xnorm(n_lanczos,nks)
|
||||
INTEGER, INTENT (INOUT) :: ncalcv(n_lanczos,nks)
|
||||
CHARACTER(LEN=256), INTENT (IN) :: x_save_file
|
||||
REAL(dp), INTENT (OUT) :: core_energy
|
||||
! Local variables
|
||||
! NB: The '_r' suffix means 'read in x_save_file'
|
||||
INTEGER :: ierr, nkstot_r
|
||||
INTEGER :: xm_r, nc_r, ncomp_max
|
||||
INTEGER :: i, j, k, ncalcv_max
|
||||
INTEGER :: calculated_all(n_lanczos,nkstot)
|
||||
INTEGER, ALLOCATABLE :: ncalcv_all(:,:)
|
||||
REAL(dp) :: xepsilon_r(3), xkvec_r(3)
|
||||
REAL(dp), ALLOCATABLE :: a_all(:,:), b_all(:,:), xnorm_all(:,:), aux(:,:)
|
||||
|
||||
ALLOCATE(a_all(xnitermax,nkstot))
|
||||
ALLOCATE(b_all(xnitermax,nkstot))
|
||||
ALLOCATE(xnorm_all(n_lanczos,nkstot))
|
||||
ALLOCATE(ncalcv_all(n_lanczos,nkstot))
|
||||
ALLOCATE(aux(xnitermax,nks))
|
||||
|
||||
a(:,:,:) = 0.d0
|
||||
b(:,:,:) = 0.d0
|
||||
xnorm(:,:) = 0.d0
|
||||
ncalcv(:,:) = 0
|
||||
calculated_all(:,:) = 0
|
||||
|
||||
|
||||
OPEN ( UNIT = 10, FILE = x_save_file, FORM = 'FORMATTED', &
|
||||
STATUS = 'UNKNOWN', IOSTAT = ierr )
|
||||
CALL errore( 'iosys', 'x_save_file ' // TRIM( x_save_file ) // &
|
||||
& ' not found' , ierr )
|
||||
WRITE(stdout,'(5x,"x_save_file name: ",a)') TRIM( x_save_file )
|
||||
REWIND(10)
|
||||
|
||||
IF (save_file_version == 0) then
|
||||
WRITE(stdout,'(5x,a)') 'x_save_file version: old'
|
||||
!ELSEIF(save_file_version == 1) then
|
||||
! WRITE(stdout,'(5x,a)') 'x_save_file version: 1'
|
||||
ELSE
|
||||
WRITE(stdout,'(5x,a,i3)') 'x_save_file version: ', save_file_version
|
||||
DO i = 1, 6
|
||||
READ(10,*)
|
||||
ENDDO
|
||||
ENDIF
|
||||
WRITE(stdout,*)
|
||||
|
||||
READ(10,*) lsda, nspin
|
||||
WRITE(stdout,'(5x,a,i2)') 'nspin:',nspin
|
||||
READ(10,*) xm_r, nkstot_r, xnitermax
|
||||
WRITE(stdout,'(5x,a,i4)') 'number of k-points:',nkstot
|
||||
WRITE(stdout,*)
|
||||
WRITE(stdout,'(5x,a,i4)') 'final-state angular momentum (xm_r): ',xm_r
|
||||
IF (xm_r==1) THEN
|
||||
WRITE(stdout,'(5x,a)') ' => electric-dipole approximation'
|
||||
ELSEIF (xm_r==2) THEN
|
||||
WRITE(stdout,'(5x,a)') ' => electric-quadrupole approximation'
|
||||
ELSE
|
||||
WRITE(stdout,'(5x,a)') 'Wrong value of xm_r: STOP'
|
||||
CALL stop_xspectra
|
||||
ENDIF
|
||||
IF(xm_r.NE.xang_mom) &
|
||||
CALL errore('read_save_file','xm_r is different from xang_mom=',xang_mom)
|
||||
|
||||
READ(10,*) ncalcv_max
|
||||
IF(ncalcv_max.GT.xnitermax) THEN
|
||||
WRITE(stdout,'(5x,a,i5)') 'ncalcv_max=',ncalcv_max
|
||||
CALL errore('read_save_file','ncalcv_max is grater than xnitermax=', &
|
||||
xnitermax)
|
||||
ENDIF
|
||||
|
||||
WRITE(stdout,*)
|
||||
IF (save_file_version < 2) THEN
|
||||
READ(10,*) core_energy
|
||||
ELSE
|
||||
READ(10,*) core_energy, ef
|
||||
WRITE(stdout,'(5x,a,f9.4)') 'Fermi level [eV]:', ef
|
||||
ENDIF
|
||||
WRITE(stdout,'(5x,a,f10.3,/)') 'core energy [eV]:', core_energy
|
||||
|
||||
READ(10,*) (xkvec_r(i),i=1,3)
|
||||
!WRITE(stdout,*) '---------------------------------------------------------'
|
||||
!WRITE(stdout,*) 'xkvec read from savefile'
|
||||
!WRITE(stdout,*) (xkvec_r(i),i=1,3)
|
||||
READ(10,*) (xepsilon_r(i),i=1,3)
|
||||
!WRITE(stdout,*) 'xepsilon read from file'
|
||||
!WRITE(stdout,*) (xepsilon_r(i),i=1,3)
|
||||
!WRITE(stdout,*) '---------------------------------------------------------'
|
||||
!write(stdout,*) 'n_lanczos=', n_lanczos
|
||||
WRITE(stdout,'(5x,a,1x,3(f10.6,1x))') 'xepsilon [Cartesian frame]:',&
|
||||
(xepsilon_r(i),i=1,3)
|
||||
IF (xm_r==2) WRITE(stdout,'(5x,a,1x,3(f10.6,1x))') &
|
||||
'xkvec [Cartesian frame]:', (xkvec_r(i),i=1,3)
|
||||
WRITE(stdout,*)
|
||||
|
||||
DO i = 1, n_lanczos
|
||||
IF (TRIM(save_file_kind).eq.'unfinished') THEN
|
||||
READ(10,*) (calculated_all(i,j),j=1,nkstot)
|
||||
ENDIF
|
||||
READ(10,*) (xnorm_all(i,j),j=1,nkstot)
|
||||
READ(10,*) (ncalcv_all(i,j),j=1,nkstot)
|
||||
READ(10,*) ((a_all(j,k),j=1,ncalcv_max),k=1,nkstot)
|
||||
READ(10,*) ((b_all(j,k),j=1,ncalcv_max),k=1,nkstot)
|
||||
#ifdef __MPI
|
||||
CALL poolscatter(xnitermax,nkstot,a_all,nks,aux)
|
||||
a(1:xnitermax,i,1:nks)=aux(1:xnitermax,1:nks)
|
||||
CALL poolscatter(xnitermax,nkstot,b_all,nks,aux)
|
||||
b(1:xnitermax,i,1:nks)=aux(1:xnitermax,1:nks)
|
||||
#else
|
||||
a(1:xnitermax,i,1:nkstot)=a_all(1:ncalcv_max,1:nkstot)
|
||||
b(1:xnitermax,i,1:nkstot)=b_all(1:ncalcv_max,1:nkstot)
|
||||
#endif
|
||||
|
||||
ENDDO
|
||||
CLOSE(10)
|
||||
|
||||
#ifdef __MPI
|
||||
CALL poolscatter(n_lanczos,nkstot,xnorm_all,nks,xnorm)
|
||||
CALL ipoolscatter(n_lanczos,nkstot,ncalcv_all,nks,ncalcv)
|
||||
CALL ipoolscatter(n_lanczos,nkstot,calculated_all,nks,calculated)
|
||||
#else
|
||||
IF(nks.NE.nkstot) THEN
|
||||
CALL errore('read_save_file','nks\=nkstot',1)
|
||||
ENDIF
|
||||
xnorm(1:n_lanczos,1:nkstot) = xnorm_all(1:n_lanczos,1:nkstot)
|
||||
ncalcv(1:n_lanczos,1:nkstot) = ncalcv_all(1:n_lanczos,1:nkstot)
|
||||
calculated(1:n_lanczos,1:nkstot) = calculated_all(1:n_lanczos,1:nkstot)
|
||||
#endif
|
||||
DEALLOCATE(a_all)
|
||||
DEALLOCATE(b_all)
|
||||
DEALLOCATE(xnorm_all)
|
||||
DEALLOCATE(ncalcv_all)
|
||||
DEALLOCATE(aux)
|
||||
|
||||
END SUBROUTINE read_save_file
|
||||
|
||||
!------------------------------------------------------------------------------
|
||||
!------------------------------------------------------------------------------
|
||||
SUBROUTINE read_header_save_file(x_save_file)
|
||||
!----------------------------------------------------------------------------
|
||||
USE kinds, ONLY: DP
|
||||
USE klist, ONLY: nkstot
|
||||
USE lsda_mod, ONLY: nspin,lsda
|
||||
USE xspectra, ONLY: save_file_version, save_file_kind, n_lanczos
|
||||
USE io_global,ONLY: stdout
|
||||
|
||||
IMPLICIT NONE
|
||||
CHARACTER(LEN=256), INTENT (IN) :: x_save_file
|
||||
INTEGER :: ierr, nkstot_r
|
||||
INTEGER :: xm_r
|
||||
CHARACTER :: c
|
||||
|
||||
OPEN ( UNIT = 10, FILE = x_save_file, FORM = 'FORMATTED', &
|
||||
STATUS = 'UNKNOWN', IOSTAT = ierr )
|
||||
CALL errore( 'iosys', 'x_save_file ' // TRIM( x_save_file ) // &
|
||||
& ' not found' , ierr )
|
||||
REWIND(10)
|
||||
|
||||
READ(10, '(a1)') c
|
||||
REWIND(10)
|
||||
IF (c == '#') then
|
||||
READ(10, '(20x,i8)') save_file_version
|
||||
READ(10, '(20x,a32)') save_file_kind
|
||||
READ(10,*)
|
||||
READ(10,'(27x,i4)') n_lanczos
|
||||
READ(10,*)
|
||||
READ(10,*)
|
||||
ELSE
|
||||
save_file_version=0
|
||||
save_file_kind='xanes_old'
|
||||
n_lanczos=1
|
||||
ENDIF
|
||||
|
||||
READ(10,*) lsda,nspin
|
||||
READ(10,*) xm_r,nkstot_r
|
||||
nkstot=nkstot_r
|
||||
CLOSE(10)
|
||||
|
||||
RETURN
|
||||
END SUBROUTINE read_header_save_file
|
||||
|
||||
!------------------------------------------------------------------------------
|
||||
!------------------------------------------------------------------------------
|
||||
SUBROUTINE write_save_file(a,b,xnorm,ncalcv,x_save_file)
|
||||
!----------------------------------------------------------------------------
|
||||
USE kinds, ONLY: DP
|
||||
USE io_global, ONLY : stdout
|
||||
USE constants, ONLY: rytoev
|
||||
USE klist, ONLY: nks, nkstot
|
||||
USE xspectra, ONLY: xnitermax, xang_mom, xkvec, xepsilon, xiabs, &
|
||||
save_file_version, save_file_kind, &
|
||||
n_lanczos, calculated, edge
|
||||
USE ener, ONLY: ef
|
||||
USE io_global, ONLY: ionode
|
||||
!*apsi USE uspp_param, ONLY : psd
|
||||
USE lsda_mod, ONLY: nspin,lsda
|
||||
USE uspp_param, ONLY: upf
|
||||
USE edge_energy, ONLY: getE
|
||||
!
|
||||
IMPLICIT NONE
|
||||
! Arguments
|
||||
REAL(dp), INTENT (IN) :: a(xnitermax,n_lanczos,nks)
|
||||
REAL(dp), INTENT (IN) :: b(xnitermax,n_lanczos,nks)
|
||||
REAL(dp), INTENT (IN) :: xnorm(n_lanczos,nks)
|
||||
INTEGER, INTENT (IN) :: ncalcv(n_lanczos,nks)
|
||||
CHARACTER(LEN=256), INTENT (IN) :: x_save_file ! could be removed,
|
||||
! exists in module
|
||||
! Local variables
|
||||
INTEGER :: ierr
|
||||
INTEGER :: i, j, k
|
||||
INTEGER :: ncalcv_max
|
||||
INTEGER :: calculated_all(n_lanczos,nkstot)
|
||||
INTEGER, ALLOCATABLE :: ncalcv_all(:,:)
|
||||
REAL(dp), ALLOCATABLE :: a_all(:,:), b_all(:,:), xnorm_all(:,:)
|
||||
CHARACTER(LEN=8) :: dte
|
||||
|
||||
IF (ionode) CALL DATE_AND_TIME(date=dte)
|
||||
|
||||
ALLOCATE(a_all(xnitermax,nkstot))
|
||||
ALLOCATE(b_all(xnitermax,nkstot))
|
||||
ALLOCATE(xnorm_all(n_lanczos,nkstot))
|
||||
ALLOCATE(ncalcv_all(n_lanczos,nkstot))
|
||||
|
||||
ncalcv_all(:,:) = 0
|
||||
xnorm_all(:,:) = 0.d0
|
||||
|
||||
ncalcv_all(1:n_lanczos,1:nks) = ncalcv(1:n_lanczos,1:nks)
|
||||
xnorm_all(1:n_lanczos,1:nks) = xnorm(1:n_lanczos,1:nks)
|
||||
calculated_all(1:n_lanczos,1:nks) = calculated(1:n_lanczos,1:nks)
|
||||
|
||||
#ifdef __MPI
|
||||
CALL poolrecover(xnorm_all,n_lanczos,nkstot,nks)
|
||||
CALL ipoolrecover(ncalcv_all,n_lanczos,nkstot,nks)
|
||||
CALL ipoolrecover(calculated_all,n_lanczos,nkstot,nks)
|
||||
#endif
|
||||
|
||||
ncalcv_max = 0
|
||||
DO j = 1, n_lanczos
|
||||
DO i = 1, nkstot
|
||||
IF (ncalcv_all(j,i).GT.ncalcv_max) ncalcv_max = ncalcv_all(j,i)
|
||||
ENDDO
|
||||
ENDDO
|
||||
|
||||
IF ( ionode ) THEN
|
||||
OPEN ( UNIT = 10, FILE = x_save_file, FORM = 'FORMATTED', &
|
||||
STATUS = 'UNKNOWN', IOSTAT = ierr )
|
||||
REWIND(10)
|
||||
WRITE(10, '(a20,i8)') '# save_file_version=',save_file_version
|
||||
WRITE(10, '(a20,a32)') '# save_file_kind =',save_file_kind
|
||||
WRITE(10,'(a7,a8)') '# date=', dte
|
||||
WRITE(10,'(a27,i4)') '# number of lanczos stored=',n_lanczos
|
||||
WRITE(10,'(a1)') '#'
|
||||
WRITE(10,'(a1)') '#'
|
||||
WRITE(10,*) lsda,nspin
|
||||
WRITE(10,*) xang_mom,nkstot,xnitermax
|
||||
WRITE(10,*) ncalcv_max
|
||||
! WRITE(10,*) mygetK(upf(xiabs)%psd), ef ! ef here is in eV
|
||||
WRITE(10,*) getE(upf(xiabs)%psd,edge), ef ! ef here is in eV
|
||||
WRITE(10,*) (xkvec(i),i=1,3)
|
||||
WRITE(10,*) (xepsilon(i),i=1,3)
|
||||
ENDIF
|
||||
DO i=1, n_lanczos
|
||||
a_all(:,:) = 0.d0
|
||||
b_all(:,:) = 0.d0
|
||||
a_all(1:xnitermax,1:nks) = a(1:xnitermax,i,1:nks)
|
||||
b_all(1:xnitermax,1:nks) = b(1:xnitermax,i,1:nks)
|
||||
#ifdef __MPI
|
||||
CALL poolrecover(a_all,xnitermax,nkstot,nks)
|
||||
CALL poolrecover(b_all,xnitermax,nkstot,nks)
|
||||
#endif
|
||||
IF ( ionode) THEN
|
||||
IF (TRIM(save_file_kind).EQ.'unfinished') THEN
|
||||
WRITE(10,*) (calculated_all(i,j),j=1,nkstot)
|
||||
ENDIF
|
||||
WRITE(10,*) (xnorm_all(i,j),j=1,nkstot)
|
||||
WRITE(10,*) (ncalcv_all(i,j),j=1,nkstot)
|
||||
WRITE(10,*) ((a_all(j,k),j=1,ncalcv_max),k=1,nkstot)
|
||||
WRITE(10,*) ((b_all(j,k),j=1,ncalcv_max),k=1,nkstot)
|
||||
ENDIF
|
||||
ENDDO
|
||||
CLOSE(10)
|
||||
|
||||
WRITE(stdout,'(/,5x,a)') &
|
||||
'Results of STEP 1 successfully written in x_save_file'
|
||||
WRITE(stdout,'(5x,a18,/,5x,a2,2x,a65)') 'x_save_file name: ',&
|
||||
'->', x_save_file
|
||||
WRITE(stdout,'(5x,a21,i2)') 'x_save_file version: ', save_file_version
|
||||
|
||||
WRITE(stdout,'(/,5x,"... End STEP 1 ...",/)')
|
||||
|
||||
|
||||
DEALLOCATE(a_all)
|
||||
DEALLOCATE(b_all)
|
||||
DEALLOCATE(xnorm_all)
|
||||
DEALLOCATE(ncalcv_all)
|
||||
|
||||
END SUBROUTINE write_save_file
|
||||
|
||||
!------------------------------------------------------------------------------
|
||||
!------------------------------------------------------------------------------
|
||||
SUBROUTINE write_status_of_the_code
|
||||
|
|
@ -1335,43 +941,6 @@ SUBROUTINE write_status_of_the_code
|
|||
|
||||
END SUBROUTINE write_status_of_the_code
|
||||
|
||||
!------------------------------------------------------------------------------
|
||||
!------------------------------------------------------------------------------
|
||||
SUBROUTINE read_gamma_file
|
||||
!----------------------------------------------------------------------------
|
||||
USE gamma_variable_mod
|
||||
|
||||
IMPLICIT NONE
|
||||
INTEGER :: nl, ierr, i
|
||||
|
||||
OPEN ( UNIT = 21, FILE = gamma_file, FORM = 'formatted',&
|
||||
STATUS = 'unknown', IOSTAT = ierr)
|
||||
CALL errore('io ', 'gamma file '//TRIM(gamma_file)//' not found', abs (ierr))
|
||||
REWIND(21)
|
||||
|
||||
nl = 0
|
||||
|
||||
DO
|
||||
READ (21,'(a1)',iostat=ierr)
|
||||
IF (ierr.NE.0) EXIT
|
||||
nl = nl + 1
|
||||
ENDDO
|
||||
CLOSE(21)
|
||||
|
||||
gamma_lines = nl
|
||||
ALLOCATE(gamma_points(nl,2))
|
||||
|
||||
OPEN ( UNIT = 21, FILE = gamma_file, FORM = 'formatted',&
|
||||
STATUS = 'unknown', IOSTAT = ierr)
|
||||
REWIND(21)
|
||||
|
||||
DO i=1,nl
|
||||
READ(21,*) gamma_points(i,1), gamma_points(i,2)
|
||||
ENDDO
|
||||
|
||||
CLOSE(21)
|
||||
|
||||
END SUBROUTINE read_gamma_file
|
||||
|
||||
!------------------------------------------------------------------------------
|
||||
!------------------------------------------------------------------------------
|
||||
|
|
|
|||
Loading…
Reference in New Issue