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Re-introduced possibility to add an external magnetic field (variable 

B_field) - undocumented


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7480 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2011-02-04 12:17:42 +00:00
parent 2b64aec05e
commit 3d5bde9ba3
1 changed files with 14 additions and 13 deletions
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27
PW/input.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2002-2009 Quantum ESPRESSO group
! Copyright (C) 2002-2011 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -727,21 +727,22 @@ SUBROUTINE iosys()
IF ( B_field(1) /= 0.D0 .or. &
B_field(2) /= 0.D0 .or. &
B_field(3) /= 0.D0 ) THEN
CALL errore( 'iosys', &
& 'B field currently not implemented', 1 )
!
!IF ( nspin == 1 ) &
! CALL errore( 'iosys', &
! & 'non-zero external B_field requires nspin=2 or 4', 1 )
IF ( nspin == 1 ) CALL errore( 'iosys', &
& 'non-zero external B_field requires nspin=2 or 4', 1 )
IF ( TRIM( constrained_magnetization ) /= 'none' ) &
CALL errore( 'iosys', 'constrained_magnetization and ' // &
& 'non-zero external B_field are conflicting flags', 1 )
IF ( nspin == 2 .AND. ( B_field(1) /= 0.D0 .OR. B_field(2) /= 0.D0 ) ) &
CALL errore('iosys','only B_field(3) can be specified with nspin=2', 1)
IF ( i_cons /= 0 ) CALL errore( 'iosys', &
& 'non-zero external B_field and constrained magnetization?', i_cons)
!
!IF ( TRIM( constrained_magnetization ) /= 'none' ) &
! CALL errore( 'iosys', 'constrained_magnetization and ' // &
! & 'non-zero external B_field are conflicting flags', 1 )
! the external B field is treated using the variables for constrained
! magnetization - this should be done in a cleaner way
!
!IF ( nspin == 2 .AND. &
! ( B_field(1) /= 0.D0 .OR. B_field(2) /= 0.D0 ) ) &
! CALL errore( 'iosys', &
! & 'only B_field(3) can be specified with nspin=2', 1 )
i_cons = 4
mcons(:,1)=B_field(:)
!
ENDIF
!