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More removal of obsolete variables 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8683 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2012-02-18 14:07:19 +00:00
parent ab34db5c19
commit 8a2499e38d
7 changed files with 8 additions and 205 deletions
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1
CPV/src/cpr.f90
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@ -107,7 +107,6 @@ SUBROUTINE cprmain( tau_out, fion_out, etot_out )
USE cp_interfaces, ONLY : writefile, eigs, strucf, phfacs
USE cp_interfaces, ONLY : ortho, elec_fakekine, calbec_bgrp, calbec, caldbec_bgrp
USE constraints_module, ONLY : check_constraint, remove_constr_force
! USE metadyn_base, ONLY : set_target, mean_force
USE cp_autopilot, ONLY : pilot
USE ions_nose, ONLY : ions_nose_allocate, ions_nose_shiftvar
USE orthogonalize_base, ONLY : updatc

10
CPV/src/input.f90
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@ -184,7 +184,7 @@ MODULE input
forc_maxiter_ => forc_maxiter
USE control_flags, ONLY : force_pairing_ => force_pairing
USE control_flags, ONLY : remove_rigid_rot_ => remove_rigid_rot
USE control_flags, ONLY : iesr, tvhmean, vhrmin, vhrmax, vhasse
USE control_flags, ONLY : iesr
USE control_flags, ONLY : textfor
USE control_flags, ONLY : do_makov_payne, twfcollect
USE control_flags, ONLY : lwf, lwfnscf, lwfpbe0, lwfpbe0nscf ! Lingzhu Kong
@ -221,8 +221,7 @@ MODULE input
ampre, nstep, restart_mode, ion_positions, startingwfc, printwfc, &
orthogonalization, electron_velocities, nat, if_pos, phase_space, &
tefield, epol, efield, tefield2, epol2, efield2, remove_rigid_rot, &
iesr_inp, vhrmax_inp, vhrmin_inp, tvhmean_inp, vhasse_inp, saverho, &
tdipole_card, rd_for, assume_isolated, wf_collect
iesr_inp, saverho, tdipole_card, rd_for, assume_isolated, wf_collect
!
IMPLICIT NONE
!
@ -245,11 +244,6 @@ MODULE input
ekin_maxiter_ = electron_maxstep
iesr = iesr_inp
!
tvhmean = tvhmean_inp
vhrmin = vhrmin_inp
vhrmax = vhrmax_inp
vhasse = vhasse_inp
!
remove_rigid_rot_ = remove_rigid_rot
twfcollect = wf_collect
!

96
CPV/src/potentials.f90
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@ -26,102 +26,6 @@
RETURN
END SUBROUTINE potential_print_info
SUBROUTINE vofmean_x( sfac, rhops, rhoeg )
USE kinds, ONLY: DP
USE control_flags, ONLY: vhrmin, vhrmax, vhasse
USE cp_main_variables, ONLY: nfi
USE constants, ONLY: fpi
USE cell_base, ONLY: tpiba2, tpiba
USE mp, ONLY: mp_sum
USE mp_global, ONLY: nproc_bgrp, me_bgrp, intra_bgrp_comm
USE io_global, ONLY: ionode
USE io_files, ONLY: opt_unit
USE gvect, ONLY: ngm
USE gvect, ONLY: gstart, g, gg
IMPLICIT NONE
REAL(DP), INTENT(IN) :: RHOPS(:,:)
COMPLEX(DP), INTENT(IN) :: RHOEG(:)
COMPLEX(DP), INTENT(IN) :: sfac(:,:)
COMPLEX(DP) :: fpi_tpiba2, rp, vcg
REAL(DP) :: gxt, dr, r
REAL(DP), ALLOCATABLE :: vrmean(:)
INTEGER :: ig, is, iasse, ipiano1, ipiano2
INTEGER :: ir
INTEGER :: vhnr = 640
IF( (vhasse.NE.'X') .AND. (vhasse.NE.'Y') .AND. (vhasse.NE.'Z') ) THEN
CALL errore( ' vofmean ', ' wrong asse ',0)
END IF
IF( vhrmax .LE. vhrmin ) THEN
CALL errore( ' vofmean ', ' wrong rmax or rmin ',0)
END IF
IF( vhnr .LE. 0 ) THEN
CALL errore( ' vofmean ', ' wrong nr ',0)
END IF
fpi_tpiba2 = CMPLX(FPI/TPIBA2,0.0d0,kind=DP)
dr = ( vhrmax - vhrmin ) / vhnr
ALLOCATE(vrmean(vhnr))
IF( vhasse.EQ.'X' ) THEN
iasse = 1
ipiano1 = 2
ipiano2 = 3
ELSE IF(vhasse.EQ.'Y') THEN
iasse = 2
ipiano1 = 1
ipiano2 = 3
ELSE
iasse = 3
ipiano1 = 1
ipiano2 = 2
END IF
DO ir = 1, vhnr
vrmean(ir) = 0.0d0
r = vhrmin + (ir-1)*dr
DO ig = gstart, ngm
rp = (0.D0,0.D0)
DO is = 1, SIZE( sfac, 2 )
rp = rp + sfac( ig, is ) * rhops( ig, is )
END DO
IF((g(ipiano1,IG).EQ.0.d0).AND. &
(g(ipiano2,IG).EQ.0.d0))THEN
vcg = fpi_tpiba2 * (rhoeg(ig) + rp) / gg(ig)
gxt = g(iasse, ig) * tpiba
vrmean(ir) = vrmean(ir) + DBLE(vcg) * COS(gxt*r)
vrmean(ir) = vrmean(ir) - AIMAG(vcg) * SIN(gxt*r)
END IF
END DO
vrmean(ir) = 2.0d0 * vrmean(ir)
END DO
CALL mp_sum( vrmean, intra_bgrp_comm )
IF(ionode) THEN
OPEN( unit = opt_unit, file = 'Vh_mean.out', position = 'append' )
WRITE(opt_unit,*) nfi
DO ir = 1, vhnr
r = vhrmin + (ir-1)*dr
WRITE(opt_unit,100) r, vrmean(ir)
END DO
CLOSE( unit = opt_unit )
100 FORMAT(2X,F14.8,F14.8)
END IF
DEALLOCATE(vrmean)
RETURN
END SUBROUTINE vofmean_x
!=----------------------------------------------------------------------------=!

12
Modules/control_flags.f90
View File

@ -285,19 +285,11 @@ MODULE control_flags
!
INTEGER, PUBLIC :: iesr = 1
!
! ... Parameter for plotting Vh average
! ... Real-sapce algorithms
!
LOGICAL, PUBLIC :: tvhmean = .FALSE.
! if TRUE save Vh average to file Vh_mean.out
REAL(DP), PUBLIC :: vhrmin = 0.0_DP
! starting "radius" for plotting
REAL(DP), PUBLIC :: vhrmax = 1.0_DP
! maximum "radius" for plotting
CHARACTER(LEN=1), PUBLIC :: vhasse = 'Z'
! averaging axis
LOGICAL, PUBLIC :: tqr=.FALSE. ! if true the Q are in real space
!LOGICAL, PUBLIC :: real_space=.false. ! if true, the beta functions are treated in real space
!LOGICAL, PUBLIC :: real_space=.false. ! beta functions in real space
!
! ... External Forces on Ions
!

10
Modules/input_parameters.f90
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@ -1365,7 +1365,6 @@ MODULE input_parameters
LOGICAL :: tesr = .false.
LOGICAL :: tksout = .false.
LOGICAL :: ttemplate = .false.
LOGICAL :: tvhmean = .false.
LOGICAL :: twannier = .false.
!
@ -1421,15 +1420,6 @@ MODULE input_parameters
REAL(DP), ALLOCATABLE :: f_inp(:,:)
LOGICAL :: tf_inp = .false.
!
! VHMEAN
!
! ... card planar mean of the Hartree potential
LOGICAL :: tvhmean_inp = .false.
INTEGER :: vhnr_inp = 0, vhiunit_inp = 0
REAL(DP) :: vhrmin_inp = 0.0_dP, vhrmax_inp = 0.0_DP
CHARACTER :: vhasse_inp = 'X'
!
! DIPOLE
!

74
Modules/read_cards.f90
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@ -91,15 +91,6 @@ CONTAINS
!
tf_inp = .false.
!
! ... Hartree planar mean
!
tvhmean_inp = .false.
vhnr_inp = 0
vhiunit_inp = 0
vhrmin_inp = 0.0_DP
vhrmax_inp = 0.0_DP
vhasse_inp = 'K'
!
! ... ion_velocities
!
tavel = .false.
@ -150,6 +141,8 @@ CONTAINS
IF ( trim(card) == 'AUTOPILOT' ) THEN
!
CALL card_autopilot( input_line )
IF ( prog == 'PW' .and. ionode ) &
WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored'
!
ELSEIF ( trim(card) == 'ATOMIC_SPECIES' ) THEN
!
@ -167,26 +160,16 @@ CONTAINS
!
CALL card_constraints( input_line )
!
! ELSEIF ( trim(card) == 'COLLECTIVE_VARS' ) THEN
!
! CALL card_collective_vars( input_line )
!
ELSEIF ( trim(card) == 'VHMEAN' ) THEN
!
CALL card_vhmean( input_line )
IF ( ( prog == 'PW' .or. prog == 'CP' ) .and. ionode ) &
WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored'
!
ELSEIF ( trim(card) == 'DIPOLE' ) THEN
!
CALL card_dipole( input_line )
IF ( ( prog == 'PW' .or. prog == 'CP' ) .and. ionode ) &
IF ( prog == 'PW' .and. ionode ) &
WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored'
!
ELSEIF ( trim(card) == 'ESR' ) THEN
!
CALL card_esr( input_line )
IF ( ( prog == 'PW' .or. prog == 'CP' ) .and. ionode ) &
IF ( prog == 'PW' .and. ionode ) &
WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored'
!
ELSEIF ( trim(card) == 'K_POINTS' ) THEN
@ -860,55 +843,6 @@ CONTAINS
!
END SUBROUTINE card_occupations
!
!
!------------------------------------------------------------------------
! BEGIN manual
!----------------------------------------------------------------------
!
! VHMEAN
!
! Calculation of potential average along a given axis
!
! Syntax:
!
! VHMEAN
! unit nr rmin rmax asse
!
! Example:
!
! ????
!
! Where:
!
! ????
!
!----------------------------------------------------------------------
! END manual
!------------------------------------------------------------------------
!
SUBROUTINE card_vhmean( input_line )
!
IMPLICIT NONE
!
CHARACTER(len=256) :: input_line
!
!
IF ( tvhmean ) THEN
CALL errore( ' card_vhmean ', ' two occurrences', 2 )
ENDIF
!
tvhmean_inp = .true.
CALL read_line( input_line )
READ(input_line,*) &
vhiunit_inp, vhnr_inp, vhrmin_inp, vhrmax_inp, vhasse_inp
tvhmean = .true.
!
RETURN
!
END SUBROUTINE card_vhmean
!
!
!
!------------------------------------------------------------------------
! BEGIN manual
!----------------------------------------------------------------------

10
Modules/read_xml_cards.f90
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@ -12,7 +12,6 @@
! ATOMIC_FORCES
! PLOT_WANNIER
! WANNIER_AC
! VHMEAN
! DIPOLE
! ESR
!
@ -135,15 +134,6 @@ CONTAINS
! ... not yet implemented in xml reading
iesr_inp = 1
!
CASE ('VHMEAN')
! ... not yet implemented in xml reading
tvhmean_inp = .false.
vhnr_inp = 0
vhiunit_inp = 0
vhrmin_inp = 0.0_DP
vhrmax_inp = 0.0_DP
vhasse_inp = 'K'
!
CASE ('ION_VELOCITIES')
! ... not yet implemented in xml reading
tavel = .false.