mirror of https://gitlab.com/QEF/q-e.git
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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PW/input.f90
43
PW/input.f90
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@ -932,26 +932,33 @@ SUBROUTINE iosys()
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tr2 = conv_thr
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niter = electron_maxstep
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!
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pot_order = 1
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SELECT CASE( TRIM( pot_extrapolation ) )
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CASE( 'from_wfcs', 'from-wfcs' )
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!
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! not actually implemented
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pot_order =-1
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!
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CASE( 'none' )
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!
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pot_order = 0
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!
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CASE( 'atomic' )
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!
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pot_order = 1
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!
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CASE( 'first_order', 'first-order', 'first order' )
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!
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pot_order = 2
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IF ( calculation == 'md' .OR. calculation == 'vc-md' ) THEN
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pot_order = 2
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ELSE
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CALL infomsg('iosys', "pot_extrapolation='"//TRIM(pot_extrapolation)//&
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"' not available, using 'atomic'")
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END IF
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!
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CASE( 'second_order', 'second-order', 'second order' )
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!
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pot_order = 3
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IF ( calculation == 'md' .OR. calculation == 'vc-md' ) THEN
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pot_order = 3
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ELSE
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CALL infomsg('iosys', "pot_extrapolation='"//TRIM(pot_extrapolation)//&
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"' not available, using 'atomic'")
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END IF
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!
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CASE DEFAULT
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!
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@ -959,22 +966,26 @@ SUBROUTINE iosys()
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!
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END SELECT
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!
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wfc_order = 0
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SELECT CASE( TRIM( wfc_extrapolation ) )
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CASE( 'none' )
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!
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wfc_order = 0
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!
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CASE( 'first_order', 'first-order', 'first order' )
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!
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wfc_order = 2
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IF ( calculation == 'md' .OR. calculation == 'vc-md' ) THEN
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wfc_order = 2
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ELSE
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CALL infomsg('iosys', "wfc_extrapolation='"//TRIM(pot_extrapolation)//&
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"' not available, using 'atomic'")
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END IF
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!
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CASE( 'second_order', 'second-order', 'second order' )
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!
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wfc_order = 3
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!
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CASE DEFAULT
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!
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wfc_order = 0
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IF ( calculation == 'md' .OR. calculation == 'vc-md' ) THEN
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wfc_order = 3
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ELSE
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CALL infomsg('iosys', "wfc_extrapolation='"//TRIM(pot_extrapolation)//&
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"' not available, using 'atomic'")
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END IF
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!
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END SELECT
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!
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