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Path interpolation updates 

Small fixes by Francesco Filippone (ISM-CNR) to path_interpolation code and script
This commit is contained in:
Paolo Giannozzi 2025-02-18 18:23:23 +01:00
parent c2cfa541eb
commit 649f7d38ec
2 changed files with 7 additions and 1 deletions
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5
NEB/src/path_interpolation.f90
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@ -293,7 +293,12 @@ PROGRAM images_interpolator
WRITE( UNIT = iunrestart, FMT = '(I4)' ) 0
WRITE( UNIT = iunrestart, FMT = '(I4)' ) 0
WRITE( UNIT = iunrestart, FMT = '(I4)' ) 0
! FF 18/02/25 apply renewed syntax START
WRITE( UNIT = iunrestart, FMT = '("NUMBER OF IMAGES")' )
WRITE( UNIT = iunrestart, FMT = '(I4)' ) new_num_of_images
WRITE( UNIT = iunrestart, FMT = '("APPLY CONSTANT BIAS")' )
WRITE( UNIT = iunrestart, FMT = '(A4)' ) 'F'
! FF 18/02/25 apply renewed syntax END
!
WRITE( UNIT = iunrestart, FMT = '("ENERGIES, POSITIONS AND GRADIENTS")' )
!

3
NEB/tools/path_interpolation.sh Executable file → Normal file
View File

@ -117,7 +117,8 @@ cat CELL_PARAMETERS | $GAWK '{ if ( NR == 1 ) { print }; if ( NR > 1 ) \
{ printf " %12.8f %12.8f %12.8f\n", $1, $2, $3} }' >> input
#
#
$ROOT_DIR/bin/path_int.x < input
# FF 18/02/25 changed the name of the executable
$ROOT_DIR/bin/path_interpolation.x < input
#
if [[ "${list_of_atoms}" != "" ]]; then
#