mirror of https://gitlab.com/QEF/q-e.git
516 lines
15 KiB
Fortran
516 lines
15 KiB
Fortran
!
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! Copyright (C) 2003-2009 A. Smogunov
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!
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SUBROUTINE do_cond(done)
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!
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! This is the main driver of the pwcond.x program.
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! It calculates the complex band structure, solves the
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! scattering problem and calculates the transmission coefficient.
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!
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USE constants, ONLY : rytoev
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USE ions_base, ONLY : nat, ityp, ntyp => nsp, tau
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USE cell_base, ONLY : at, bg, tpiba
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USE klist, ONLY : npk, xk, two_fermi_energies
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USE ldaU, ONLY : lda_plus_U
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USE spin_orb, ONLY : lspinorb
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USE uspp, ONLY: okvan
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USE symm_base, ONLY: nsym, s, t_rev, time_reversal
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USE cond
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USE io_files
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!!! RECOVER
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USE cond_restart
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USE input_parameters, ONLY: max_seconds
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USE check_stop, ONLY: check_stop_init, check_stop_now
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!!!
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USE noncollin_module, ONLY : noncolin, i_cons
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USE io_global, ONLY : stdout, ionode, ionode_id
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USE mp_global, ONLY : nproc, npool, mp_startup
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USE paw_onecenter, ONLY : PAW_potential
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USE paw_variables, ONLY : okpaw, ddd_PAW
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USE mp
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USE environment, ONLY : environment_start
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IMPLICIT NONE
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LOGICAL, INTENT(OUT) :: done
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!
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REAL(DP) :: wtot, tk
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INTEGER :: ik, ipol, ien, ios
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LOGICAL :: lso_l, lso_s, lso_r
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!!! RECOVER
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LOGICAL :: tran_save
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!!!
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NAMELIST /inputcond/ outdir, prefixt, prefixl, prefixs, prefixr, &
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band_file, tran_file, save_file, fil_loc, &
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lwrite_loc, lread_loc, lwrite_cond, lread_cond, &
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tran_prefix, recover, max_seconds, &
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orbj_in,orbj_fin,ikind,iofspin,llocal, &
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bdl, bds, bdr, nz1, energy0, denergy, ecut2d, &
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start_e, last_e, start_k, last_k, &
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ewind, epsproj, delgep, cutplot, &
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lorb, lorb3d, lcharge
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!
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! initialise environment
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!
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#ifdef __PARA
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CALL mp_startup ( )
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#endif
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CALL environment_start ( 'PWCOND' )
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CALL start_clock('init')
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!
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! set default values for variables in namelist
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!
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CALL get_env( 'ESPRESSO_TMPDIR', outdir )
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IF ( TRIM( outdir ) == ' ' ) outdir = './'
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prefixt = ' '
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prefixl = ' '
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prefixs = ' '
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prefixr = ' '
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band_file = ' '
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tran_file = ' '
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save_file = ' '
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fil_loc = ' '
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lwrite_loc = .FALSE.
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lread_loc = .FALSE.
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lwrite_cond = .FALSE.
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lread_cond = .FALSE.
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!!! RECOVER
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tran_prefix = ' '
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recover = .FALSE.
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!!!
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orbj_in = 0
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orbj_fin = 0
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iofspin = 1
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ikind = 0
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bdl = 0.d0
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bds = 0.d0
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bdr = 0.d0
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nz1 = 11
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energy0 = 0.d0
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denergy = 0.d0
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ecut2d = 0.d0
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start_e = 0
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last_e = 0
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start_k = 0
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last_k = 0
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ewind = 1.d0
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llocal = .FALSE.
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epsproj = 1.d-3
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delgep = 5.d-10
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cutplot = 2.d0
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lorb=.FALSE.
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lorb3d=.FALSE.
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lcharge=.FALSE.
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IF ( ionode ) THEN
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!
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CALL input_from_file ( )
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!
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! reading the namelist inputcond
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!
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READ (5, inputcond, err=200, iostat=ios )
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200 CALL errore ('do_cond','reading inputcond namelist',ABS(ios))
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tmp_dir=trimcheck (outdir)
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!
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! Reading 2D k-point
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READ(5, *, err=250, iostat=ios ) nkpts
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250 CALL errore ('do_cond','reading number of kpoints',ABS(ios))
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IF (nkpts>0) THEN
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ALLOCATE( xyk(2,nkpts) )
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ALLOCATE( wkpt(nkpts) )
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wtot = 0.d0
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DO ik = 1, nkpts
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READ(5, *, err=300, iostat=ios) xyk(1,ik), xyk(2,ik), wkpt(ik)
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wtot = wtot + wkpt(ik)
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ENDDO
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DO ik = 1, nkpts
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wkpt(ik) = wkpt(ik)/wtot
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ENDDO
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300 CALL errore ('do_cond','2D k-point',ABS(ios))
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ELSE
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ALLOCATE( xyk(2,npk) )
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ALLOCATE( wkpt(npk) )
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READ(5, *, err=350, iostat=ios) nk1ts, nk2ts, k1ts, k2ts
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350 CALL errore ('do_cond','2D k-point size or shift',ABS(ios))
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ENDIF
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!
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! To form the array of energies for calculation
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!
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READ(5, *, err=400, iostat=ios ) nenergy
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ALLOCATE( earr(nenergy) )
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ALLOCATE( tran_tot(nenergy) )
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IF(ABS(denergy).LE.1.d-8) THEN
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! the list of energies is read
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DO ien = 1, nenergy
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READ(5, *, err=400, iostat=ios) earr(ien)
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tran_tot(ien) = 0.d0
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ENDDO
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ELSE
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! the array of energies is automatically formed
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DO ien = 1, nenergy
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earr(ien) = energy0 + (ien-1)*denergy
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tran_tot(ien) = 0.d0
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ENDDO
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ENDIF
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IF (start_e .GT. 0) THEN
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IF (start_e .GT. last_e .OR. start_e .GT. nenergy) &
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CALL errore('do_cond','wrong value of start_e',1)
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IF (last_e .GT. nenergy) last_e = nenergy
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ELSE
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start_e = 1
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last_e = nenergy
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ENDIF
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400 CALL errore ('do_cond','reading energy list',ABS(ios))
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!
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END IF
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#ifdef __PARA
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IF (npool > 1) CALL errore('pwcond','pools not implemented',npool)
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ik = IAND ( nproc, nproc-1 )
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IF ( nproc /= 1 .AND. ik /= 0 ) &
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CALL errore('pwcond','you should use 2^N number of CPUs',1)
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#endif
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!-- Some check and initialization for plotting the scattering states
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IF ( lorb .AND. ikind == 2 ) &
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CALL errore('do_cond','lorb not working with ikind = 2',1)
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IF (lorb3d) lorb = .TRUE.
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IF (lcharge) lorb = .TRUE.
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!--
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!
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! ... Broadcast variables
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!
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CALL mp_bcast( tmp_dir, ionode_id )
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CALL mp_bcast( prefixt, ionode_id )
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CALL mp_bcast( prefixl, ionode_id )
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CALL mp_bcast( prefixs, ionode_id )
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CALL mp_bcast( prefixr, ionode_id )
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CALL mp_bcast( band_file, ionode_id )
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CALL mp_bcast( tran_file, ionode_id )
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CALL mp_bcast( fil_loc, ionode_id )
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CALL mp_bcast( save_file, ionode_id )
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CALL mp_bcast( lwrite_loc, ionode_id )
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CALL mp_bcast( lread_loc, ionode_id )
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CALL mp_bcast( lwrite_cond, ionode_id )
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CALL mp_bcast( lread_cond, ionode_id )
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!!! RECOVER
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CALL mp_bcast( tran_prefix, ionode_id )
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CALL mp_bcast( max_seconds, ionode_id )
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CALL mp_bcast( recover, ionode_id )
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!!!
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CALL mp_bcast( ikind, ionode_id )
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CALL mp_bcast( iofspin, ionode_id )
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CALL mp_bcast( orbj_in, ionode_id )
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CALL mp_bcast( orbj_fin, ionode_id )
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CALL mp_bcast( llocal, ionode_id )
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CALL mp_bcast( lorb, ionode_id )
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CALL mp_bcast( lorb3d, ionode_id )
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CALL mp_bcast( lcharge, ionode_id )
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CALL mp_bcast( bdl, ionode_id )
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CALL mp_bcast( bds, ionode_id )
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CALL mp_bcast( bdr, ionode_id )
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CALL mp_bcast( nz1, ionode_id )
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CALL mp_bcast( energy0, ionode_id )
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CALL mp_bcast( denergy, ionode_id )
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CALL mp_bcast( ecut2d, ionode_id )
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CALL mp_bcast( start_e, ionode_id )
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CALL mp_bcast( last_e, ionode_id )
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CALL mp_bcast( ewind, ionode_id )
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CALL mp_bcast( epsproj, ionode_id )
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CALL mp_bcast( delgep, ionode_id )
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CALL mp_bcast( cutplot, ionode_id )
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CALL mp_bcast( nkpts, ionode_id )
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CALL mp_bcast( nenergy, ionode_id )
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CALL mp_bcast( nk1ts, ionode_id )
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CALL mp_bcast( nk2ts, ionode_id )
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CALL mp_bcast( k1ts, ionode_id )
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CALL mp_bcast( k2ts, ionode_id )
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IF ( .NOT. ionode ) THEN
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IF (nkpts>0) THEN
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ALLOCATE( xyk(2,nkpts) )
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ALLOCATE( wkpt(nkpts) )
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ELSE
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ALLOCATE( xyk(2,npk) )
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ALLOCATE( wkpt(npk) )
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ENDIF
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ALLOCATE( earr(nenergy) )
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ALLOCATE( tran_tot(nenergy) )
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ENDIF
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IF (nkpts>0) THEN
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CALL mp_bcast( xyk, ionode_id )
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CALL mp_bcast( wkpt, ionode_id )
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ENDIF
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CALL mp_bcast( earr, ionode_id )
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CALL mp_bcast( tran_tot, ionode_id )
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!
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! Now allocate space for pwscf variables, read and check them.
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!
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IF (lread_cond) THEN
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call save_cond (.false.,1,efl,nrzl,nocrosl,noinsl, &
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norbl,rl,rabl,betarl)
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if(ikind.eq.1) then
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call save_cond (.false.,2,efs,nrzs,-1, &
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noinss,norbs,rs,rabs,betars)
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norbr = norbl
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nocrosr = nocrosl
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noinsr = noinsl
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endif
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if(ikind.eq.2) then
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call save_cond (.false.,2,efs,nrzs,-1, &
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noinss,norbs,rs,rabs,betars)
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call save_cond (.false.,3,efr,nrzr,nocrosr,&
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noinsr,norbr,rr,rabr,betarr)
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endif
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ELSE
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lso_l=.false.
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lso_s=.false.
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lso_r=.false.
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IF (prefixt.ne.' ') then
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prefix = prefixt
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call read_file
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IF (ikind.eq.0) then
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CALL init_cond(1,'t')
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ELSEIF (ikind.eq.1) then
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CALL init_cond(2,'t')
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ELSEIF (ikind.eq.2) then
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CALL init_cond(3,'t')
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ENDIF
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CALL clean_pw(.true.)
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ENDIF
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IF (prefixl.ne.' ') then
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prefix = prefixl
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call read_file
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lso_l=lspinorb
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CALL init_cond(1,'l')
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ENDIF
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IF (prefixs.ne.' ') then
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call clean_pw(.true.)
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prefix = prefixs
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call read_file
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lso_s=lspinorb
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CALL init_cond(1,'s')
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ENDIF
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IF (prefixr.ne.' ') then
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CALL clean_pw(.true.)
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prefix = prefixr
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call read_file
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lso_r=lspinorb
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CALL init_cond(1,'r')
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CALL clean_pw(.true.)
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ENDIF
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IF (two_fermi_energies.or.i_cons /= 0) &
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CALL errore('pwcond',&
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'The pwcond code with constrained magnetization is not yet available',1)
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IF (ikind==1.and.(lso_l.neqv.lso_s)) &
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CALL errore('pwcond',&
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'Spin-orbit flag in left lead and scattering region do not match',1)
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IF (ikind==2.and.((lso_l.neqv.lso_s).or.(lso_r.neqv.lso_s))) &
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CALL errore('pwcond',&
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'Spin-orbit flag in left, right lead and scattering region do not match',1)
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ENDIF
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IF (lwrite_cond) then
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call save_cond (.true.,1,efl,nrzl,nocrosl,noinsl, &
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norbl,rl,rabl,betarl)
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if(ikind.gt.0) call save_cond (.true.,2,efs,nrzs,-1, &
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noinss,norbs,rs,rabs,betars)
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if(ikind.gt.1) call save_cond (.true.,3,efr,nrzr,nocrosr,&
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noinsr,norbr,rr,rabr,betarr)
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write(stdout,*) 'information needed for PWCOND has been written in file'
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CALL stop_clock('init')
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CALL stop_clock('PWCOND')
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CALL print_clock_pwcond()
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return
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endif
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IF (lda_plus_u) call errore('do_cond','PWCOND not working with LDA+U',1)
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IF (nkpts==0) THEN
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time_reversal = .NOT. noncolin
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IF (ionode) THEN
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CALL kpoint_grid( nsym, time_reversal, s, t_rev, bg, npk, &
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k1ts, k2ts, 0, nk1ts, nk2ts, 1, nkpts, xk, wkpt )
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call cryst_to_cart(nkpts,xk,at,-1)
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DO ik=1,nkpts
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xyk(1,ik)=xk(1,ik)
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xyk(2,ik)=xk(2,ik)
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ENDDO
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ENDIF
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CALL mp_bcast( nkpts, ionode_id )
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CALL mp_bcast( xyk, ionode_id )
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CALL mp_bcast( wkpt, ionode_id )
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ENDIF
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IF (start_k .GT. 0) THEN
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IF (start_k .GT. last_k .OR. start_k .GT. nkpts) &
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CALL errore('do_cond','wrong value of start_k',1)
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IF (last_k .GT. nkpts) last_k = nkpts
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ELSE
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start_k = 1
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last_k = nkpts
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ENDIF
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CALL mp_bcast( start_k, ionode_id )
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CALL mp_bcast( last_k, ionode_id )
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!!! RECOVER
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! Simple restart mechanism for transmission calculations
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! (tran_prefix must be specified on input in order to enable restart)
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!!!
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! Initialization of recover:
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IF (ikind.NE.0 .AND. tran_prefix.NE.' ') THEN
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!
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tran_save = .TRUE.
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CALL check_stop_init ()
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! if recover flag is set to true, then check info file
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IF ( recover ) THEN
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! read and check info file
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! (lists of energies and k-points read from info file
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! must coindice with those built from input parameters)
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CALL cond_readfile( 'init', ios )
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ELSE
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! create restart directory and write info file
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CALL cond_writefile( 'init' )
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ENDIF
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ELSE
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!
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tran_save = .FALSE.
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IF (recover) call errore('do_cond',&
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'you must specify tran_prefix in order to restart',1)
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ENDIF
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!!!
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CALL cond_out
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CALL stop_clock('init')
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IF (llocal) &
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CALL local_set(nocrosl,noinsl,norbl,noinss,norbs,nocrosr,noinsr,norbr)
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DO ik=start_k, last_k
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WRITE( stdout, '(/,8x,"k(",i5,") = (",2f12.7,"), wk =",f12.7,/)') ik, &
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(xyk (ipol, ik) , ipol = 1, 2) , wkpt (ik)
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IF (start_e.GT.1 .OR. last_e.LT.nenergy) &
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WRITE(stdout,'(10x,"from e(",i5,") =",f12.7," to e(",i5,") =",f12.7,/)') &
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start_e, earr(start_e), last_e, earr(last_e)
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CALL init_gper(ik)
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CALL local
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DO ien=start_e, last_e
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!!! RECOVER
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! if recover mechanism is enabled
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IF (recover .AND. ikind.NE.0) THEN
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!
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WRITE(stdout,'(A)') 'Reading transmission from restart file:'
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! check if the transmission has already been calculated for
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! this specific k-point and energy value
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CALL cond_readfile( 'tran', ios, ik, ien, tk )
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! if so, add it to the total transmission with the correct weight
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! and skip to the next energy in the list
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IF ( ios .EQ. 0 ) THEN
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WRITE(stdout,'(a24, 2f12.7,/)') 'E-Ef(ev), T = ',earr(ien),tk
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tran_tot(ien) = tran_tot(ien) + wkpt(ik)*tk
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!CALL mp_bcast( tran_tot(ien), ionode_id )
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CYCLE
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! if not, do the actual calculation
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ELSE
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IF ( ios .EQ. 1 ) THEN
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write(stdout,'(" File not found...")')
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ELSE
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write(stdout,'(" FAILED: could not read from file...")')
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ENDIF
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write(stdout,'(" ... computing transmission",/)')
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ENDIF
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ENDIF
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!!!
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eryd = earr(ien)/rytoev + efl
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CALL form_zk(n2d, nrzpl, zkrl, zkl, eryd, tpiba)
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CALL scatter_forw(nrzl, nrzpl, zl, psiperl, zkl, norbl, &
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tblml, crosl, taunewl, rl, rabl, betarl)
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CALL compbs(1, nocrosl, norbl, nchanl, kvall, kfunl, kfundl, &
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kintl, kcoefl, ik, ien)
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IF (ikind.EQ.2) THEN
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eryd = earr(ien)/rytoev + efr
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CALL form_zk(n2d, nrzpr, zkrr, zkr, eryd, tpiba)
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CALL scatter_forw(nrzr, nrzpr, zr, psiperr, zkr, norbr, &
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tblmr, crosr, taunewr, rr, rabr, betarr)
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CALL compbs(0, nocrosr, norbr, nchanr, kvalr, kfunr, kfundr,&
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kintr, kcoefr, ik, ien)
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ENDIF
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|
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CALL summary_band(ik,ien)
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|
|
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IF (ikind.NE.0) THEN
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eryd = earr(ien)/rytoev + efs
|
|
CALL form_zk(n2d, nrzps, zkrs, zks, eryd, tpiba)
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CALL scatter_forw(nrzs, nrzps, zs, psipers, zks, norbs, &
|
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tblms, cross, taunews, rs, rabs, betars)
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|
|
|
WRITE(stdout,*) 'to transmit'
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|
CALL transmit(ik, ien, tk, .true.)
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|
if (lorb) CALL transmit(ik, ien, tk, .false.)
|
|
|
|
!
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|
! To add T(k) to the total T
|
|
!
|
|
tran_tot(ien) = tran_tot(ien) + wkpt(ik)*tk
|
|
!
|
|
!!! RECOVER
|
|
! if recover is enabled, save the partial transmission on file,
|
|
! and then check for stopping condition
|
|
IF ( tran_save ) THEN
|
|
CALL cond_writefile( 'tran', ik, ien, tk )
|
|
IF ( check_stop_now() ) THEN
|
|
CALL free_mem
|
|
CALL stop_clock('PWCOND')
|
|
CALL print_clock_pwcond()
|
|
done = .FALSE.
|
|
RETURN
|
|
ENDIF
|
|
ENDIF
|
|
!!!
|
|
|
|
ENDIF
|
|
|
|
|
|
ENDDO
|
|
CALL free_mem
|
|
ENDDO
|
|
|
|
IF(ionode .AND. ikind.GT.0 .AND. tran_file.NE.' ') CALL summary_tran()
|
|
|
|
CALL stop_clock('PWCOND')
|
|
CALL print_clock_pwcond()
|
|
|
|
done = .TRUE.
|
|
RETURN
|
|
|
|
END SUBROUTINE do_cond
|
|
|
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|