From 832be95f206886d479463b8e4c99a12dd294049d Mon Sep 17 00:00:00 2001
From: MinoruOtani <minoru.otani@aist.go.jp>
Date: Tue, 29 Dec 2020 17:16:52 +0900
Subject: [PATCH] fix tot_charge in NEB

---
 Modules/input_parameters.f90 |  2 ++
 Modules/read_cards.f90       | 57 +++++++++++++++++++++++++++++++++++-
 2 files changed, 58 insertions(+), 1 deletion(-)

diff --git a/Modules/input_parameters.f90 b/Modules/input_parameters.f90
index ebb0f80d2..d23d23e6e 100644
--- a/Modules/input_parameters.f90
+++ b/Modules/input_parameters.f90
@@ -1494,6 +1494,7 @@ MODULE input_parameters
         LOGICAL   :: tksout = .false.
         LOGICAL   :: ttemplate = .false.
         LOGICAL   :: twannier = .false.
+        LOGICAL   :: ttotcharge = .false.
 
 !
 !    ATOMIC_POSITIONS
@@ -1622,6 +1623,7 @@ SUBROUTINE reset_input_checks()
   tksout = .false.
   tionvel = .false.
   tcell = .false.
+  ttotcharge = .false.
   !
   END SUBROUTINE reset_input_checks
   !
diff --git a/Modules/read_cards.f90 b/Modules/read_cards.f90
index 067bb7476..0703b9d30 100644
--- a/Modules/read_cards.f90
+++ b/Modules/read_cards.f90
@@ -211,7 +211,11 @@ CONTAINS
       ELSEIF ( trim(card) == 'WANNIER_AC' .and. ( prog == 'WA' )) THEN
          !
          CALL card_wannier_ac( input_line )
-
+         !
+      ELSEIF ( trim(card) == 'TOTAL_CHARGE' ) THEN
+         !
+         CALL card_total_charge( input_line )
+         !
       ELSE
          !
          IF ( ionode ) &
@@ -1935,4 +1939,55 @@ CONTAINS
       RETURN
       !
    END SUBROUTINE card_wannier_ac
+   !
+   !
+   !------------------------------------------------------------------------
+   !    BEGIN manual
+   !----------------------------------------------------------------------
+   !
+   ! TOTAL_CHARGE
+   !
+   !   set the total charge
+   !
+   ! Syntax:
+   !
+   !   TOTAL_CHARGE
+   !      tot_charge
+   !
+   ! Example:
+   !
+   ! TOTAL_CHARGE
+   !   0.1
+   !
+   !----------------------------------------------------------------------
+   !    END manual
+   !------------------------------------------------------------------------
+   !
+   SUBROUTINE card_total_charge( input_line )
+      !
+      IMPLICIT NONE
+      !
+      CHARACTER(len=256) :: input_line
+      LOGICAL, EXTERNAL  :: matches
+      INTEGER            :: iv, ip, ierr
+      CHARACTER(len=10)  :: lb_mol
+      CHARACTER(len=256) :: molfile
+      !
+      !
+      IF ( ttotcharge ) THEN
+         CALL errore( ' card_total_charge ', 'two occurrences', 2 )
+      ENDIF
+      !
+      CALL read_line( input_line )
+      READ( input_line, *, iostat=ierr ) tot_charge
+      !
+      CALL errore( ' card_total_charge ', &
+         & 'cannot read total_charge from: '//trim(input_line), abs(ierr))
+      !
+      ttotcharge = .true.
+      !
+      RETURN
+      !
+   END SUBROUTINE card_total_charge
+   !
 END MODULE read_cards_module