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- added flag for ascii/binary file to cppp 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3259 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
cavazzon 2006-07-10 15:11:33 +00:00
parent e9d5cd6b03
commit fed0a099ec
1 changed files with 11 additions and 7 deletions
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18
CPV/fpmdpp.f90
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@ -50,6 +50,7 @@ PROGRAM fpmd_postproc
CHARACTER(len=3) :: atm( maxsp ), lab
CHARACTER(len=4) :: charge_density
LOGICAL :: lcharge, lforces, ldynamics, lpdb, lrotation
LOGICAL :: lbinary
INTEGER :: nframes
INTEGER :: ios, nat, ndr
@ -61,7 +62,8 @@ PROGRAM fpmd_postproc
NAMELIST /inputpp/ prefix, outdir, fileout, output, scradir, &
lcharge, lforces, ldynamics, lpdb, lrotation, &
ns1, ns2, ns3, np1, np2, np3, print_state, &
atomic_number, nframes, ndr, charge_density
atomic_number, nframes, ndr, charge_density, &
lbinary
! default values
@ -88,6 +90,7 @@ PROGRAM fpmd_postproc
atomic_number = 1 ! atomic number of the species in the restart file
charge_density = 'full' ! specify the component to plot: 'full', 'spin'
print_state = ' ' ! specify the Kohn-Sham state to plot: 'KS_1'
lbinary = .TURE.
@ -272,7 +275,7 @@ PROGRAM fpmd_postproc
IF (ldynamics) WRITE(*,'("frame",1X,I4)') n
! read data from files produced by fpmd
CALL read_fpmd( lforces, lcharge, cunit, punit, funit, dunit, &
CALL read_fpmd( lforces, lcharge, lbinary, cunit, punit, funit, dunit, &
natoms, nr1, nr2, nr3, ispin, at, tau_in, force, &
rho_in, prefix, scradir, ndr, charge_density )
@ -407,7 +410,7 @@ END PROGRAM fpmd_postproc
!
SUBROUTINE read_fpmd( lforces, lcharge, cunit, punit, funit, dunit, &
SUBROUTINE read_fpmd( lforces, lcharge, lbinary, cunit, punit, funit, dunit, &
natoms, nr1, nr2, nr3, ispin, at, tau, force, &
rho, prefix, scradir, ndr, charge_density )
@ -418,7 +421,7 @@ SUBROUTINE read_fpmd( lforces, lcharge, cunit, punit, funit, dunit, &
IMPLICIT NONE
LOGICAL, INTENT(in) :: lforces, lcharge
LOGICAL, INTENT(in) :: lforces, lcharge, lbinary
INTEGER, INTENT(in) :: cunit, punit, funit, dunit
INTEGER, INTENT(in) :: natoms, nr1, nr2, nr3, ispin, ndr
REAL(DP), INTENT(out) :: at(3, 3), tau(3, natoms), force(3, natoms)
@ -472,7 +475,7 @@ SUBROUTINE read_fpmd( lforces, lcharge, cunit, punit, funit, dunit, &
filename = TRIM( filename ) // '/' // 'charge-density.xml'
END IF
!
CALL read_density( filename, dunit, nr1, nr2, nr3, rho )
CALL read_density( filename, dunit, nr1, nr2, nr3, rho, lbinary )
!
END IF
@ -481,7 +484,7 @@ END SUBROUTINE read_fpmd
SUBROUTINE read_density( filename, dunit, nr1, nr2, nr3, rho )
SUBROUTINE read_density( filename, dunit, nr1, nr2, nr3, rho, lbinary )
USE kinds, ONLY: DP
USE xml_io_base
@ -489,6 +492,7 @@ SUBROUTINE read_density( filename, dunit, nr1, nr2, nr3, rho )
IMPLICIT NONE
LOGICAL, INTENT(in) :: lbinary
INTEGER, INTENT(in) :: dunit
INTEGER, INTENT(in) :: nr1, nr2, nr3
REAL(DP), INTENT(out) :: rho(nr1, nr2, nr3)
@ -502,7 +506,7 @@ SUBROUTINE read_density( filename, dunit, nr1, nr2, nr3, rho )
!
WRITE(*,'("Reading density from: ", A50)' ) TRIM( filename )
!
CALL iotk_open_read( dunit, file = TRIM( filename ), BINARY = .TRUE., ROOT = attr, IERR = ierr )
CALL iotk_open_read( dunit, file = TRIM( filename ), BINARY = lbinary, ROOT = attr, IERR = ierr )
CALL iotk_scan_begin( dunit, "CHARGE-DENSITY" )
CALL iotk_scan_empty( dunit, "INFO", attr )