mirror of https://gitlab.com/QEF/q-e.git
Last commit broke metadynamics - should be fixed now. Anybody knowing
what the option 'phase_space' is supposed to do, and whether it can be used independently of metadynamics? git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5385 c92efa57-630b-4861-b058-cf58834340f0
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PW/input.f90
19
PW/input.f90
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@ -492,9 +492,8 @@ SUBROUTINE iosys()
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!
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CASE( 'metadyn' )
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!
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lscf = .TRUE.
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lmetadyn = .TRUE.
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lcoarsegrained = .TRUE.
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lscf = .TRUE.
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lmetadyn= .TRUE.
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!
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CASE DEFAULT
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!
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@ -879,18 +878,6 @@ SUBROUTINE iosys()
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!
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ethr = diago_thr_init
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!
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SELECT CASE( TRIM( phase_space ) )
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CASE( 'full' )
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!
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lcoarsegrained = .FALSE.
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!
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CASE ( 'coarse-grained' )
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!
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lcoarsegrained = .TRUE.
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!
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END SELECT
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!
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!
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IF ( startingpot /= 'atomic' .AND. startingpot /= 'file' ) THEN
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!
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CALL infomsg( 'iosys', 'wrong startingpot: use default (1)' )
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@ -1004,6 +991,8 @@ SUBROUTINE iosys()
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!
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END SELECT
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!
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lcoarsegrained = lmetadyn .OR. ( TRIM( phase_space ) == 'coarse-grained' )
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!
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IF ( lcoarsegrained ) THEN
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!
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lmd = .TRUE.
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