mirror of https://gitlab.com/QEF/q-e.git
fix tot_charge in NEB
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977b6a2078
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@ -1494,6 +1494,7 @@ MODULE input_parameters
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LOGICAL :: tksout = .false.
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LOGICAL :: ttemplate = .false.
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LOGICAL :: twannier = .false.
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LOGICAL :: ttotcharge = .false.
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!
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! ATOMIC_POSITIONS
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@ -1622,6 +1623,7 @@ SUBROUTINE reset_input_checks()
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tksout = .false.
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tionvel = .false.
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tcell = .false.
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ttotcharge = .false.
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!
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END SUBROUTINE reset_input_checks
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!
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@ -211,7 +211,11 @@ CONTAINS
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ELSEIF ( trim(card) == 'WANNIER_AC' .and. ( prog == 'WA' )) THEN
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!
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CALL card_wannier_ac( input_line )
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!
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ELSEIF ( trim(card) == 'TOTAL_CHARGE' ) THEN
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!
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CALL card_total_charge( input_line )
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!
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ELSE
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!
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IF ( ionode ) &
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@ -1935,4 +1939,55 @@ CONTAINS
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RETURN
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!
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END SUBROUTINE card_wannier_ac
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!
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!
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!------------------------------------------------------------------------
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! BEGIN manual
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!----------------------------------------------------------------------
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!
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! TOTAL_CHARGE
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!
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! set the total charge
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!
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! Syntax:
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!
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! TOTAL_CHARGE
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! tot_charge
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!
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! Example:
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!
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! TOTAL_CHARGE
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! 0.1
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!
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!----------------------------------------------------------------------
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! END manual
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!------------------------------------------------------------------------
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!
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SUBROUTINE card_total_charge( input_line )
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!
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IMPLICIT NONE
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!
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CHARACTER(len=256) :: input_line
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LOGICAL, EXTERNAL :: matches
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INTEGER :: iv, ip, ierr
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CHARACTER(len=10) :: lb_mol
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CHARACTER(len=256) :: molfile
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!
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!
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IF ( ttotcharge ) THEN
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CALL errore( ' card_total_charge ', 'two occurrences', 2 )
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ENDIF
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!
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CALL read_line( input_line )
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READ( input_line, *, iostat=ierr ) tot_charge
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!
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CALL errore( ' card_total_charge ', &
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& 'cannot read total_charge from: '//trim(input_line), abs(ierr))
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!
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ttotcharge = .true.
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!
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RETURN
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!
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END SUBROUTINE card_total_charge
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!
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END MODULE read_cards_module
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