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The inverse BFGS hessian is saved (prefix.hess) when convergence is achieved. 

It could be useful to have a very rough estimate of the force constants.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@434 c92efa57-630b-4861-b058-cf58834340f0
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sbraccia 2003-11-27 15:31:36 +00:00
parent 1603f66312
commit 667fd18812
1 changed files with 10 additions and 0 deletions
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10
Modules/bfgs_module.f90
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@ -592,6 +592,16 @@ MODULE bfgs_module
iteration
WRITE( stdout, '(/,5X,"Final energy: ",F14.10," ryd"/)' ) energy
!
WRITE( stdout, '(/,5X,"Saving the approssimate hessian")' )
!
OPEN( UNIT = iunbfgs, FILE = TRIM( scratch )//TRIM( prefix )//'.hess', &
STATUS = 'UNKNOWN', ACTION = 'WRITE' )
!
WRITE( iunbfgs, * ) SHAPE( inverse_hessian )
WRITE( iunbfgs, * ) inverse_hessian
!
CLOSE( UNIT = iunbfgs )
!
OPEN( UNIT = iunbfgs, &
FILE = TRIM( scratch )//TRIM( prefix )//'.bfgs' )
CLOSE( UNIT = iunbfgs, STATUS = 'DELETE' )