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Potential and wavefunction extrapolation disabled for non-MD calculations 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6509 c92efa57-630b-4861-b058-cf58834340f0
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giannozz 2010-03-17 19:06:34 +00:00
parent 134cc39ef6
commit 81ae64855c
1 changed files with 27 additions and 16 deletions
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35
PW/input.f90
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@ -932,49 +932,60 @@ SUBROUTINE iosys()
tr2 = conv_thr
niter = electron_maxstep
!
pot_order = 1
SELECT CASE( TRIM( pot_extrapolation ) )
CASE( 'from_wfcs', 'from-wfcs' )
!
! not actually implemented
pot_order =-1
!
CASE( 'none' )
!
pot_order = 0
!
CASE( 'atomic' )
!
pot_order = 1
!
CASE( 'first_order', 'first-order', 'first order' )
!
IF ( calculation == 'md' .OR. calculation == 'vc-md' ) THEN
pot_order = 2
ELSE
CALL infomsg('iosys', "pot_extrapolation='"//TRIM(pot_extrapolation)//&
"' not available, using 'atomic'")
END IF
!
CASE( 'second_order', 'second-order', 'second order' )
!
IF ( calculation == 'md' .OR. calculation == 'vc-md' ) THEN
pot_order = 3
ELSE
CALL infomsg('iosys', "pot_extrapolation='"//TRIM(pot_extrapolation)//&
"' not available, using 'atomic'")
END IF
!
CASE DEFAULT
!
pot_order = 1
!
END SELECT
!
SELECT CASE( TRIM( wfc_extrapolation ) )
CASE( 'none' )
!
wfc_order = 0
SELECT CASE( TRIM( wfc_extrapolation ) )
!
CASE( 'first_order', 'first-order', 'first order' )
!
IF ( calculation == 'md' .OR. calculation == 'vc-md' ) THEN
wfc_order = 2
ELSE
CALL infomsg('iosys', "wfc_extrapolation='"//TRIM(pot_extrapolation)//&
"' not available, using 'atomic'")
END IF
!
CASE( 'second_order', 'second-order', 'second order' )
!
IF ( calculation == 'md' .OR. calculation == 'vc-md' ) THEN
wfc_order = 3
!
CASE DEFAULT
!
wfc_order = 0
ELSE
CALL infomsg('iosys', "wfc_extrapolation='"//TRIM(pot_extrapolation)//&
"' not available, using 'atomic'")
END IF
!
END SELECT
!