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cleanup 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11919 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
ferretti 2015-12-22 10:47:28 +00:00
parent 17ba1e75d9
commit 6c47957a2d
1 changed files with 58 additions and 58 deletions
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116
Modules/qexml.f90
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@ -682,7 +682,7 @@ CONTAINS
energy_units)
!------------------------------------------------------------------------
!
INTEGER, INTENT(in) :: nfi
INTEGER, INTENT(in) :: nfi
REAL(DP), INTENT(in) :: simtime, ekin,eht,esr,eself,epseu,enl,exc,vave,enthal
CHARACTER(len=*), INTENT(in) :: time_units, title, energy_units
@ -718,9 +718,9 @@ CONTAINS
!------------------------------------------------------------------------
!
INTEGER, INTENT(in) :: ibravais_latt
REAL(DP), INTENT(in) :: celldm(6), alat
REAL(DP), INTENT(in) :: a1(3), a2(3), a3(3)
REAL(DP), INTENT(in) :: b1(3), b2(3), b3(3)
REAL(DP), INTENT(in) :: celldm(6), alat
REAL(DP), INTENT(in) :: a1(3), a2(3), a3(3)
REAL(DP), INTENT(in) :: b1(3), b2(3), b3(3)
CHARACTER(len=*), INTENT(in) :: alat_units, a_units, b_units
LOGICAL, INTENT(in) :: do_mp, do_mt, do_esm
!
@ -834,9 +834,9 @@ CONTAINS
CHARACTER(len=*), INTENT(in) :: psfile(:)
CHARACTER(len=*), INTENT(in) :: pseudo_dir
CHARACTER(len=*), INTENT(in) :: dirname
REAL(DP), INTENT(in) :: amass(:)
REAL(DP), INTENT(in) :: amass(:)
CHARACTER(len=*), INTENT(in) :: amass_units
REAL(DP), INTENT(in) :: tau(:,:)
REAL(DP), INTENT(in) :: tau(:,:)
CHARACTER(len=*), INTENT(in) :: tau_units
INTEGER, INTENT(in) :: if_pos(:,:)
REAL(DP), INTENT(in) :: pos_unit
@ -994,10 +994,10 @@ CONTAINS
SUBROUTINE qexml_write_efield( tefield, dipfield, edir, emaxpos, eopreg, eamp )
!------------------------------------------------------------------------
!
LOGICAL, INTENT(in) :: tefield ! if .TRUE. a finite electric field
! is added to the local potential
LOGICAL, INTENT(in) :: dipfield ! if .TRUE. the dipole field is subtracted
INTEGER, INTENT(in) :: edir ! direction of the field
LOGICAL, INTENT(in) :: tefield ! if .TRUE. a finite electric field
! is added to the local potential
LOGICAL, INTENT(in) :: dipfield ! if .TRUE. the dipole field is subtracted
INTEGER, INTENT(in) :: edir ! direction of the field
REAL(DP), INTENT(in) :: emaxpos ! position of the maximum of the field (0<emaxpos<1)
REAL(DP), INTENT(in) :: eopreg ! amplitude of the inverse region (0<eopreg<1)
REAL(DP), INTENT(in) :: eamp ! field amplitude (in a.u.) (1 a.u. = 51.44 10^11 V/m)
@ -1031,7 +1031,7 @@ CONTAINS
INTEGER, INTENT(in) :: npwx, nr1, nr2, nr3, ngm, &
nr1s, nr2s, nr3s, ngms, nr1b, nr2b, nr3b
INTEGER, INTENT(in) :: igv(:,:)
REAL(DP), INTENT(in) :: ecutwfc, ecutrho
REAL(DP), INTENT(in) :: ecutwfc, ecutrho
LOGICAL, INTENT(in) :: gamma_only, lgvec
CHARACTER(*), INTENT(in) :: cutoff_units
!
@ -1102,7 +1102,7 @@ CONTAINS
INTEGER, INTENT(in) :: ik
INTEGER, INTENT(in) :: npwk, npwkx
LOGICAL, INTENT(in) :: gamma_only
REAL(DP), INTENT(in) :: xk(3)
REAL(DP), INTENT(in) :: xk(3)
CHARACTER(*), INTENT(in) :: k_units
LOGICAL, INTENT(in) :: index(:), igk(:,:)
!
@ -1163,12 +1163,12 @@ CONTAINS
!
!
IMPLICIT NONE
INTEGER, INTENT(IN) :: nsp, i_cons
REAL(DP), INTENT(IN) :: starting_magnetization(nsp), &
angle1(nsp), angle2(nsp), mcons(3,nsp), &
bfield(3), ef_up, ef_dw, nelup, neldw, lambda
LOGICAL, INTENT(IN) :: two_fermi_energies
CHARACTER(*), INTENT(IN) :: energy_units
INTEGER, INTENT(IN) :: nsp, i_cons
REAL(DP), INTENT(IN) :: starting_magnetization(nsp), &
angle1(nsp), angle2(nsp), mcons(3,nsp), &
bfield(3), ef_up, ef_dw, nelup, neldw, lambda
LOGICAL, INTENT(IN) :: two_fermi_energies
CHARACTER(*), INTENT(IN) :: energy_units
!
INTEGER :: i
!
@ -1254,7 +1254,7 @@ CONTAINS
REAL(DP), OPTIONAL, INTENT(IN) :: Hubbard_U(:), Hubbard_J(:,:), Hubbard_alpha(:), &
Hubbard_J0(:), Hubbard_beta(:)
INTEGER, OPTIONAL, INTENT(IN) :: inlc
CHARACTER(LEN=*), OPTIONAL, INTENT(IN) :: vdw_table_name, pseudo_dir, dirname
CHARACTER(LEN=*), OPTIONAL, INTENT(IN) :: vdw_table_name, pseudo_dir, dirname
!
LOGICAL, OPTIONAL, INTENT(IN) :: llondon, lxdm, ts_vdw, vdw_isolated
REAL(DP), OPTIONAL, INTENT(IN) :: london_s6, london_rcut
@ -1416,7 +1416,7 @@ CONTAINS
LOGICAL, INTENT(in) :: lgauss, ltetra, tfixed_occ, lsda
INTEGER, OPTIONAL, INTENT(in) :: ngauss, ntetra, nstates_up, nstates_dw
INTEGER, OPTIONAL, INTENT(in) :: tetra(:,:)
REAL(DP), OPTIONAL, INTENT(in) :: degauss, input_occ(:,:)
REAL(DP), OPTIONAL, INTENT(in) :: degauss, input_occ(:,:)
CHARACTER(*), OPTIONAL, INTENT(in) :: degauss_units
!
INTEGER :: i
@ -1480,10 +1480,10 @@ CONTAINS
!------------------------------------------------------------------------
!
INTEGER, INTENT(in) :: num_k_points, k1, k2, k3, nk1, nk2, nk3
REAL(DP), INTENT(in) :: xk(:,:), wk(:)
REAL(DP), INTENT(in) :: xk(:,:), wk(:)
CHARACTER(*), INTENT(in) :: k_units
REAL(DP), INTENT(IN) :: qnorm
INTEGER, INTENT(IN), OPTIONAL :: nks_start
REAL(DP), INTENT(IN) :: qnorm
INTEGER, INTENT(IN), OPTIONAL :: nks_start
REAL(DP), INTENT(IN), OPTIONAL :: xk_start(:,:), wk_start(:)
!
INTEGER :: ik
@ -1578,12 +1578,12 @@ CONTAINS
ef_up, ef_down, noncolin )
!------------------------------------------------------------------------
!
INTEGER, INTENT(in) :: num_k_points, natomwfc, nbnd, nbnd_up, nbnd_down, &
nspin, nel_up, nel_down
REAL(DP), INTENT(in) :: nelec
INTEGER, INTENT(in) :: num_k_points, natomwfc, nbnd, nbnd_up, nbnd_down, &
nspin, nel_up, nel_down
REAL(DP), INTENT(in) :: nelec
CHARACTER(*), INTENT(in) :: energy_units, k_units
LOGICAL, INTENT(in), OPTIONAL :: noncolin,two_fermi_energies
REAL(DP), INTENT(in), OPTIONAL :: ef,ef_up,ef_down
REAL(DP), INTENT(in), OPTIONAL :: ef,ef_up,ef_down
!
!
CALL iotk_write_begin( ounit, "BAND_STRUCTURE_INFO" )
@ -1651,10 +1651,10 @@ CONTAINS
SUBROUTINE qexml_write_bands_pw( nbnd, num_k_points, nspin, xk, wk, wg , et, energy_units, lkpoint_dir ,auxunit, dirname )
!------------------------------------------------------------------------
!
INTEGER, INTENT(in) :: nbnd,num_k_points,nspin,auxunit
REAL(DP), INTENT(in) :: xk(:,:),wk(:),wg(:,:),et(:,:)
CHARACTER(*), INTENT(IN) :: energy_units
LOGICAL, INTENT(in) :: lkpoint_dir
INTEGER, INTENT(in) :: nbnd,num_k_points,nspin,auxunit
REAL(DP), INTENT(in) :: xk(:,:),wk(:),wg(:,:),et(:,:)
CHARACTER(len=*), INTENT(IN) :: energy_units
LOGICAL, INTENT(in) :: lkpoint_dir
CHARACTER(len=*), INTENT(in) :: dirname
!
@ -1818,18 +1818,18 @@ CONTAINS
!------------------------------------------------------------------------
!
!
INTEGER, INTENT(in) :: nbnd,num_k_points,nspin, iupdwn(2),nupdwn(2),auxunit
INTEGER, INTENT(in) :: nbnd,num_k_points,nspin, iupdwn(2),nupdwn(2),auxunit
REAL(DP), INTENT(in) :: xk(:,:),wk(:),et(:,:)
CHARACTER(len=*), INTENT(in) :: dirname,k_units,energy_units
LOGICAL, INTENT(in) :: tksw
LOGICAL, INTENT(in) :: tksw
REAL(DP), INTENT(in) :: occ0(:)
REAL(DP), INTENT(in) :: occm(:)
!
!
REAL(DP), ALLOCATABLE :: dtmp(:)
INTEGER :: iss, ik
CHARACTER(LEN=4) :: cspin
CHARACTER(LEN=256) :: filename
INTEGER :: iss, ik
CHARACTER(LEN=4) :: cspin
CHARACTER(LEN=256) :: filename
!
!
CALL iotk_write_begin( ounit, "EIGENVALUES" )
@ -1956,9 +1956,9 @@ CONTAINS
INTEGER, INTENT(in) :: ngw, igwx
LOGICAL, INTENT(in) :: gamma_only
INTEGER, OPTIONAL, INTENT(in) :: igk(:)
COMPLEX(DP), OPTIONAL, INTENT(in) :: wf(:,:)
COMPLEX(DP), OPTIONAL, INTENT(in) :: wf_kindip(:,:)
REAL(DP), OPTIONAL, INTENT(in) :: scale_factor
COMPLEX(DP), OPTIONAL, INTENT(in) :: wf(:,:)
COMPLEX(DP), OPTIONAL, INTENT(in) :: wf_kindip(:,:)
REAL(DP), OPTIONAL, INTENT(in) :: scale_factor
!
INTEGER :: iunaux, ierr
INTEGER :: ig, ib
@ -2066,7 +2066,7 @@ CONTAINS
!
INTEGER, INTENT(in) :: nr1, nr2, nr3
INTEGER, OPTIONAL, INTENT(in) :: nr1x, nr2x
REAL(DP), OPTIONAL, INTENT(in) :: rho(:,:,:), rhov(:)
REAL(DP), OPTIONAL, INTENT(in) :: rho(:,:,:), rhov(:)
LOGICAL, OPTIONAL, INTENT(in) :: binary
!
INTEGER :: iunaux, nr1x_, nr2x_, ip, i1, i2, i
@ -2221,10 +2221,10 @@ CONTAINS
energy_units, found, ierr )
!------------------------------------------------------------------------
!
INTEGER, OPTIONAL, INTENT(OUT) :: nfi
INTEGER, OPTIONAL, INTENT(OUT) :: nfi
REAL(DP), OPTIONAL, INTENT(OUT) :: simtime, ekin,eht,esr,eself,epseu,enl,exc,vave,enthal
CHARACTER(len=*), OPTIONAL, INTENT(OUT) :: time_units, title, energy_units
LOGICAL,INTENT(OUT) :: found
LOGICAL, INTENT(OUT) :: found
INTEGER, INTENT(OUT) :: ierr
!
INTEGER :: nfi_
@ -2307,9 +2307,9 @@ CONTAINS
!------------------------------------------------------------------------
!
CHARACTER(len=*), OPTIONAL, INTENT(out) :: bravais_lattice
REAL(DP), OPTIONAL, INTENT(out) :: celldm(6), alat
REAL(DP), OPTIONAL, INTENT(out) :: a1(3), a2(3), a3(3)
REAL(DP), OPTIONAL, INTENT(out) :: b1(3), b2(3), b3(3)
REAL(DP), OPTIONAL, INTENT(out) :: celldm(6), alat
REAL(DP), OPTIONAL, INTENT(out) :: a1(3), a2(3), a3(3)
REAL(DP), OPTIONAL, INTENT(out) :: b1(3), b2(3), b3(3)
CHARACTER(len=*), OPTIONAL, INTENT(out) :: alat_units, a_units, b_units
CHARACTER(len=*), OPTIONAL, INTENT(out) :: es_corr
INTEGER, INTENT(out) :: ierr
@ -3178,10 +3178,10 @@ CONTAINS
INTEGER, INTENT(out) :: ierr
!
CHARACTER(256) :: filename, k_units_
INTEGER :: npwk_, npwkx_
LOGICAL :: gamma_only_
INTEGER :: npwk_, npwkx_
LOGICAL :: gamma_only_
REAL(DP) :: xk_(3)
INTEGER :: iunaux
INTEGER :: iunaux
!
ierr = 0
@ -3322,8 +3322,8 @@ CONTAINS
INTEGER, OPTIONAL, INTENT(out) :: inlc
CHARACTER(LEN=*), OPTIONAL, INTENT(out) :: U_projection
CHARACTER(LEN=*), OPTIONAL, INTENT(out) :: vdw_table_name
LOGICAL, OPTIONAL, INTENT(out) :: llondon, lxdm, ts_vdw, vdw_isolated
REAL(DP), OPTIONAL, INTENT(out) :: london_s6, london_rcut
LOGICAL, OPTIONAL, INTENT(out) :: llondon, lxdm, ts_vdw, vdw_isolated
REAL(DP), OPTIONAL, INTENT(out) :: london_s6, london_rcut
!
INTEGER, INTENT(out) :: ierr
!
@ -3498,7 +3498,7 @@ CONTAINS
LOGICAL :: lgauss_, ltetra_, tfixed_occ_
INTEGER :: ngauss_, ntetra_, nstates_up_, nstates_dw_
LOGICAL :: lsda_
REAL(DP) :: degauss_
REAL(DP) :: degauss_
CHARACTER(256) :: degauss_units_
INTEGER, ALLOCATABLE :: tetra_(:,:)
INTEGER :: i
@ -3639,8 +3639,8 @@ CONTAINS
!
INTEGER, OPTIONAL, INTENT(out) :: num_k_points, k1, k2, k3, nk1, nk2, nk3, &
nks_start
REAL(DP), OPTIONAL, INTENT(out) :: xk(:,:), wk(:), qnorm
REAL(DP), OPTIONAL, ALLOCATABLE, INTENT(out) :: xk_start(:,:), wk_start(:)
REAL(DP), OPTIONAL, INTENT(out) :: xk(:,:), wk(:), qnorm
REAL(DP), OPTIONAL, ALLOCATABLE, INTENT(out) :: xk_start(:,:), wk_start(:)
CHARACTER(*), OPTIONAL, INTENT(out) :: k_units
INTEGER, INTENT(out) :: ierr
!
@ -3779,7 +3779,7 @@ CONTAINS
!------------------------------------------------------------------------
!
INTEGER, OPTIONAL, INTENT(OUT) :: kunit, nproc, nproc_pool, nproc_image, &
ntask_groups, nproc_bgrp, nproc_ortho
ntask_groups, nproc_bgrp, nproc_ortho
LOGICAL, INTENT(OUT) :: found
INTEGER, INTENT(OUT) :: ierr
!
@ -3837,7 +3837,7 @@ CONTAINS
!------------------------------------------------------------------------
!
INTEGER, OPTIONAL, INTENT(out) :: modenum
REAL(DP), OPTIONAL, INTENT(out) :: xqq(:)
REAL(DP), OPTIONAL, INTENT(out) :: xqq(:)
CHARACTER(*), OPTIONAL, INTENT(out) :: q_units
INTEGER, INTENT(out) :: ierr
!
@ -4145,7 +4145,7 @@ CONTAINS
REAL(DP), INTENT(OUT) :: occ0(:)
REAL(DP), INTENT(OUT) :: occm(:)
!
INTEGER, INTENT(in) :: num_k_points, nspin, nbnd_tot, nudx
INTEGER, INTENT(in) :: num_k_points, nspin, nbnd_tot, nudx
INTEGER, INTENT(IN) :: iupdwn(:)
INTEGER, INTENT(IN) :: nupdwn(:)
!
@ -4245,7 +4245,7 @@ CONTAINS
INTEGER, OPTIONAL, INTENT(in) :: igk(:)
INTEGER, OPTIONAL, INTENT(out) :: ngw, igwx
LOGICAL, OPTIONAL, INTENT(out) :: gamma_only
COMPLEX(DP), OPTIONAL, INTENT(out) :: wf(:,:), wf_kindip(:,:)
COMPLEX(DP), OPTIONAL, INTENT(out) :: wf(:,:), wf_kindip(:,:)
INTEGER, INTENT(out) :: ierr
!
INTEGER :: iunaux
@ -4397,7 +4397,7 @@ CONTAINS
!
INTEGER, OPTIONAL, INTENT(out) :: nr1, nr2, nr3
INTEGER, OPTIONAL, INTENT(in) :: ip
REAL(DP), OPTIONAL, INTENT(out) :: rho(:,:,:), rhoz(:)
REAL(DP), OPTIONAL, INTENT(out) :: rho(:,:,:), rhoz(:)
INTEGER, INTENT(out) :: ierr
!
INTEGER :: nr1_, nr2_, nr3_, ip_