Commit 560b62dd authored by riccardo's avatar riccardo

Small bug fix, allocation needed in the new version.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/[email protected] c92efa57-630b-4861-b058-cf58834340f0
parent 2b5c68a1
...@@ -43,7 +43,7 @@ CONTAINS ...@@ -43,7 +43,7 @@ CONTAINS
! !
! !
!--------------------------------------------------------! !--------------------------------------------------------!
! This routine organizes reading of the xml file ! ! This routine organizes the reading of the xml file !
! depending on the program ! ! depending on the program !
!--------------------------------------------------------! !--------------------------------------------------------!
SUBROUTINE read_xml( prog, attr ) SUBROUTINE read_xml( prog, attr )
...@@ -189,7 +189,7 @@ CONTAINS ...@@ -189,7 +189,7 @@ CONTAINS
! !
! !
!--------------------------------------------------------! !--------------------------------------------------------!
! The rest of the reading for PW program: fields and ! ! The remaining part of the reading for PW: fields and !
! other cards ! ! other cards !
!--------------------------------------------------------! !--------------------------------------------------------!
SUBROUTINE read_xml_pw( ) SUBROUTINE read_xml_pw( )
...@@ -276,11 +276,11 @@ CONTAINS ...@@ -276,11 +276,11 @@ CONTAINS
IF ( calculation == 'nscf' .or. calculation == 'bands' ) THEN IF ( calculation == 'nscf' .or. calculation == 'bands' ) THEN
! !
IF (startingpot == 'none') startingpot = 'file' IF (startingpot == 'none') startingpot = 'file'
IF (startingwfc == 'none') startingwfc = 'atomic' IF (startingwfc == 'none') startingwfc = 'atomic+random'
! !
ELSE IF ( restart_mode == 'from_scratch' ) THEN ELSE IF ( restart_mode == 'from_scratch' ) THEN
! !
IF (startingwfc == 'none') startingwfc = 'atomic' IF (startingwfc == 'none') startingwfc = 'atomic+random'
IF (startingpot == 'none') startingpot = 'atomic' IF (startingpot == 'none') startingpot = 'atomic'
! !
ELSE ELSE
......
! !
! !
!-------------------------------------------------------------! !-------------------------------------------------------------!
! This module handles the cards reading in case of xml input ! ! This module handles the cards reading for xml input !
! ! ! !
! written by Simone Ziraldo (08/2010) ! ! written by Simone Ziraldo (08/2010) !
!-------------------------------------------------------------! !-------------------------------------------------------------!
...@@ -47,7 +47,7 @@ CONTAINS ...@@ -47,7 +47,7 @@ CONTAINS
! !
! !
!--------------------------------------------------------------------------! !--------------------------------------------------------------------------!
! This subroutine sets all the cards default value; as an input ! ! This subroutine sets all the cards default values; as an input !
! takes the card name that you want to set ! ! takes the card name that you want to set !
!--------------------------------------------------------------------------! !--------------------------------------------------------------------------!
SUBROUTINE card_default( card ) SUBROUTINE card_default( card )
...@@ -291,7 +291,7 @@ CONTAINS ...@@ -291,7 +291,7 @@ CONTAINS
! !
! !
!-------------------------------------------------------------------------! !-------------------------------------------------------------------------!
! Here after there are the manuals and the reading of the xml cards ! ! Hereafter there are the reading of the xml cards !
! For more information see the Help file ! ! For more information see the Help file !
!-------------------------------------------------------------------------! !-------------------------------------------------------------------------!
! ! ! !
...@@ -489,7 +489,7 @@ CONTAINS ...@@ -489,7 +489,7 @@ CONTAINS
! ! ! !
! ATOMIC_SPECIES (compulsory) ! ! ATOMIC_SPECIES (compulsory) !
! ! ! !
! set the atomic species been read and their pseudopotential file ! ! set the atomic species and their pseudopotential files !
! ! ! !
! Syntax: ! ! Syntax: !
! ! ! !
...@@ -587,7 +587,7 @@ CONTAINS ...@@ -587,7 +587,7 @@ CONTAINS
! label(i) ( character(len=4) ) label of the atomic species ! ! label(i) ( character(len=4) ) label of the atomic species !
! mass(i) ( real ) atomic mass ! ! mass(i) ( real ) atomic mass !
! ( in u.m.a, carbon mass is 12.0 ) ! ! ( in u.m.a, carbon mass is 12.0 ) !
! psfile(i) ( character(len=80) ) file name of the pseudopotential ! ! psfile(i) ( character(len=80) ) pseudopotential filename !
! ! ! !
!_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_! !_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_!
! !
...@@ -1384,8 +1384,8 @@ CONTAINS ...@@ -1384,8 +1384,8 @@ CONTAINS
&node', abs( ierr ) ) &node', abs( ierr ) )
! !
! !
IF ( nkstot > size( xk, 2 ) ) CALL errore & !IF ( nkstot > size( xk, 2 ) ) CALL errore &
('card_xml_kpoints', 'too many k-points', nkstot) ! ('card_xml_kpoints', 'too many k-points', nkstot)
! !
allocate( points_tmp(4,nkstot) ) allocate( points_tmp(4,nkstot) )
! !
...@@ -1393,6 +1393,8 @@ CONTAINS ...@@ -1393,6 +1393,8 @@ CONTAINS
IF ( ierr /= 0 ) CALL errore( 'card_xml_kpoints', 'error reading data inside mesh & IF ( ierr /= 0 ) CALL errore( 'card_xml_kpoints', 'error reading data inside mesh &
&node', abs( ierr ) ) &node', abs( ierr ) )
! !
ALLOCATE ( xk(3,nkstot), wk(nkstot) )
!
xk( :, 1:nkstot ) = points_tmp( 1:3, : ) xk( :, 1:nkstot ) = points_tmp( 1:3, : )
wk( 1:nkstot ) = points_tmp( 4, : ) wk( 1:nkstot ) = points_tmp( 4, : )
! !
...@@ -1442,6 +1444,7 @@ CONTAINS ...@@ -1442,6 +1444,7 @@ CONTAINS
ELSE IF ( k_points == 'gamma' ) THEN ELSE IF ( k_points == 'gamma' ) THEN
! !
nkstot = 1 nkstot = 1
ALLOCATE ( xk(3,1), wk(1) )
xk(:, 1) = 0.0_DP xk(:, 1) = 0.0_DP
wk(1) = 1.0_DP wk(1) = 1.0_DP
! !
......
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