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In the spin-orbit case, the magnetization is written on file only 

when calculated.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3109 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
dalcorso 2006-05-09 14:37:44 +00:00
parent 7f179aeefb
commit 567eaf8137
1 changed files with 47 additions and 40 deletions
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87
PW/io_rho_xml.f90
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@ -31,6 +31,7 @@ MODULE io_rho_xml
USE io_files, ONLY : tmp_dir, prefix
USE sticks, ONLY : dfftp
USE gvect, ONLY : nr1, nr2, nr3, nrx1, nrx2, nrxx
USE spin_orb, ONLY : domag
!
IMPLICIT NONE
!
@ -81,21 +82,22 @@ MODULE io_rho_xml
CALL write_rho_xml( file_base, rho(:,1), &
nr1, nr2, nr3, nrx1, nrx2, dfftp%ipp, dfftp%npp )
!
file_base = TRIM( dirname ) // '/magnetization.x' // TRIM( ext )
!
CALL write_rho_xml( file_base, rho(:,2), &
IF (domag) THEN
file_base = TRIM( dirname ) // '/magnetization.x' // TRIM( ext )
!
CALL write_rho_xml( file_base, rho(:,2), &
nr1, nr2, nr3, nrx1, nrx2, dfftp%ipp, dfftp%npp )
!
file_base = TRIM( dirname ) // '/magnetization.y' // TRIM( ext )
!
CALL write_rho_xml( file_base, rho(:,3), &
!
file_base = TRIM( dirname ) // '/magnetization.y' // TRIM( ext )
!
CALL write_rho_xml( file_base, rho(:,3), &
nr1, nr2, nr3, nrx1, nrx2, dfftp%ipp, dfftp%npp )
!
file_base = TRIM( dirname ) // '/magnetization.z' // TRIM( ext )
!
CALL write_rho_xml( file_base, rho(:,4), &
nr1, nr2, nr3, nrx1, nrx2, dfftp%ipp, dfftp%npp )
!
file_base = TRIM( dirname ) // '/magnetization.z' // TRIM( ext )
!
CALL write_rho_xml( file_base, rho(:,4), &
nr1, nr2, nr3, nrx1, nrx2, dfftp%ipp, dfftp%npp )
!
END IF
END IF
!
RETURN
@ -112,6 +114,7 @@ MODULE io_rho_xml
USE io_files, ONLY : tmp_dir, prefix
USE sticks, ONLY : dfftp
USE gvect, ONLY : nr1, nr2, nr3, nrx1, nrx2, nrxx
USE spin_orb, ONLY : domag
!
IMPLICIT NONE
!
@ -175,39 +178,43 @@ MODULE io_rho_xml
CALL read_rho_xml( file_base, rho(:,1), &
nr1, nr2, nr3, nrx1, nrx2, dfftp%ipp, dfftp%npp )
!
file_base = TRIM( dirname ) // '/magnetization.x' // TRIM( ext )
!
INQUIRE( FILE = TRIM( file_base ) // '.xml', EXIST = lexists )
!
IF ( .NOT. lexists ) &
CALL errore( 'read_rho', 'file ' // &
IF (domag) THEN
file_base = TRIM( dirname ) // '/magnetization.x' // TRIM( ext )
!
INQUIRE( FILE = TRIM( file_base ) // '.xml', EXIST = lexists )
!
IF ( .NOT. lexists ) &
CALL errore( 'read_rho', 'file ' // &
& TRIM( file_base ) // '.xml nonexistent', 1 )
!
CALL read_rho_xml( file_base, rho(:,2), &
!
CALL read_rho_xml( file_base, rho(:,2), &
nr1, nr2, nr3, nrx1, nrx2, dfftp%ipp, dfftp%npp )
!
file_base = TRIM( dirname ) // '/magnetization.y' // TRIM( ext )
!
INQUIRE( FILE = TRIM( file_base ) // '.xml', EXIST = lexists )
!
IF ( .NOT. lexists ) &
CALL errore( 'read_rho', 'file ' // &
!
file_base = TRIM( dirname ) // '/magnetization.y' // TRIM( ext )
!
INQUIRE( FILE = TRIM( file_base ) // '.xml', EXIST = lexists )
!
IF ( .NOT. lexists ) &
CALL errore( 'read_rho', 'file ' // &
& TRIM( file_base ) // '.xml nonexistent', 1 )
!
CALL read_rho_xml( file_base, rho(:,3), &
!
CALL read_rho_xml( file_base, rho(:,3), &
nr1, nr2, nr3, nrx1, nrx2, dfftp%ipp, dfftp%npp )
!
file_base = TRIM( dirname ) // '/magnetization.z' // TRIM( ext )
!
INQUIRE( FILE = TRIM( file_base ) // '.xml', EXIST = lexists )
!
IF ( .NOT. lexists ) &
CALL errore( 'read_rho', 'file ' // &
!
file_base = TRIM( dirname ) // '/magnetization.z' // TRIM( ext )
!
INQUIRE( FILE = TRIM( file_base ) // '.xml', EXIST = lexists )
!
IF ( .NOT. lexists ) &
CALL errore( 'read_rho', 'file ' // &
& TRIM( file_base ) // '.xml nonexistent', 1 )
!
CALL read_rho_xml( file_base, rho(:,4), &
!
CALL read_rho_xml( file_base, rho(:,4), &
nr1, nr2, nr3, nrx1, nrx2, dfftp%ipp, dfftp%npp )
!
!
ELSE
rho(:,2:4)=0.d0
ENDIF
END IF
!
RETURN