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Last minute fix plus some minor improvements. 

C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@636 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
sbraccia 2004-02-23 09:36:13 +00:00
parent a9343d34b8
commit 7c0a3b40e3
1 changed files with 65 additions and 25 deletions
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90
Modules/bfgs_module.f90
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@ -5,8 +5,6 @@
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!#define OLDRECIPE
!
!----------------------------------------------------------------------------
MODULE bfgs_module
!----------------------------------------------------------------------------
@ -42,7 +40,7 @@ MODULE bfgs_module
!
! ... public methods
!
PUBLIC :: bfgs, &
PUBLIC :: bfgs, &
lin_bfgs
!
! ... public variables
@ -67,7 +65,7 @@ MODULE bfgs_module
gradient_old(:,:) ! list of m old gradients ( m = 1 for
! standard BFGS algorithm )
INTEGER :: &
lbfgs_ndim = 4 ! dimension of the subspace for L-BFGS
lbfgs_ndim = 1 ! dimension of the subspace for L-BFGS
! fixed to 1 for standard BFGS algorithm
REAL(KIND=DP) :: &
trust_radius, &! displacement along the bfgs direction
@ -84,8 +82,8 @@ MODULE bfgs_module
trust_radius_end = 1.D-7 ! bfgs stops when trust_radius is less than
! this value
REAL(KIND=DP) :: &
w_1 = 1.0D-2, &! parameters for Wolfe conditions
w_2 = 0.8D0 ! parameters for Wolfe conditions
w_1 = 1.0D-5, &! parameters for Wolfe conditions
w_2 = 0.2D0 ! parameters for Wolfe conditions
!
! ... Note that m, trust_radius_max, trust_radius_min, trust_radius_ini,
! ... trust_radius_end, w_1, w_2 have a default value, but can also be
@ -157,7 +155,7 @@ MODULE bfgs_module
ALLOCATE( bfgs_step_old( dim ) )
ALLOCATE( gradient_old( dim, lbfgs_ndim ) )
!
CALL read_bfgs_file( pos, energy, gradient, scratch, dim )
CALL read_bfgs_file( pos, energy, gradient, scratch, dim, stdout )
!
scf_iter = scf_iter + 1
!
@ -190,9 +188,9 @@ MODULE bfgs_module
! ... some output is written
!
WRITE( UNIT = stdout, &
& FMT = '(/,5X,"number of ionic steps",T30,"= ",I3)' ) scf_iter
& FMT = '(/,5X,"number of scf cycles",T30,"= ",I3)' ) scf_iter
WRITE( UNIT = stdout, &
& FMT = '( 5X,"number of bfgs steps",T30,"= ",I3,/)' ) bfgs_iter
& FMT = '( 5X,"number of bfgs steps",T30,"= ",I3,/)' ) bfgs_iter
IF ( scf_iter > 1 ) &
WRITE( UNIT = stdout, &
& FMT = '(5X,"energy old",T30,"= ",F18.10," ryd")' ) energy_old
@ -212,14 +210,6 @@ MODULE bfgs_module
WRITE( UNIT = stdout, &
& FMT = '(5X,"CASE: energy_new > energy_old",/)' )
!
#if defined (OLDRECIPE)
!
! ... the old trust radius is reduced by a factor 2
!
trust_radius = 0.5D0 * trust_radius_old
!
#else
!
! ... the new trust radius is obtained with a quadratic interpolation
!
! ... E(s) = a*s*s + b*s + c ( we use E(0), dE(0), E(s') )
@ -241,7 +231,6 @@ MODULE bfgs_module
trust_radius = 0.5D0 * trust_radius_old
!
END IF
#endif
!
WRITE( UNIT = stdout, &
& FMT = '(5X,"new trust radius",T30,"= ",F18.10," bohr",/)' ) &
@ -254,6 +243,18 @@ MODULE bfgs_module
gradient = gradient_old(:,1)
!
IF ( trust_radius < trust_radius_min ) THEN
!
IF ( trust_radius < trust_radius_end ) THEN
!
! ... convergence was achieved at the previous step
!
conv_bfgs = .TRUE.
!
CALL terminate_bfgs( energy, stdout, scratch )
!
RETURN
!
END IF
!
! ... the history is reset
!
@ -486,9 +487,9 @@ MODULE bfgs_module
! ... some output is written
!
WRITE( UNIT = stdout, &
& FMT = '(/,5X,"number of ionic steps",T30,"= ",I3)' ) scf_iter
& FMT = '(/,5X,"number of scf cycles",T30,"= ",I3)' ) scf_iter
WRITE( UNIT = stdout, &
& FMT = '( 5X,"number of bfgs steps",T30,"= ",I3,/)' ) bfgs_iter
& FMT = '( 5X,"number of bfgs steps",T30,"= ",I3,/)' ) bfgs_iter
IF ( scf_iter > 1 ) &
WRITE( UNIT = stdout, &
& FMT = '(5X,"energy old",T30,"= ",F18.10," ryd")' ) energy_old
@ -517,6 +518,18 @@ MODULE bfgs_module
trust_radius
!
IF ( trust_radius < trust_radius_min ) THEN
!
IF ( trust_radius < trust_radius_end ) THEN
!
! ... convergence was achieved at the previous step
!
conv_bfgs = .TRUE.
!
CALL terminate_bfgs( energy, stdout, scratch )
!
RETURN
!
END IF
!
! ... the history is reset
!
@ -665,7 +678,7 @@ MODULE bfgs_module
! ... private methods :
!
!-----------------------------------------------------------------------
SUBROUTINE read_bfgs_file( pos, energy, gradient, scratch, dim )
SUBROUTINE read_bfgs_file( pos, energy, gradient, scratch, dim, stdout )
!-----------------------------------------------------------------------
!
USE io_files, ONLY : prefix
@ -677,10 +690,12 @@ MODULE bfgs_module
REAL(KIND=DP), INTENT(INOUT) :: gradient(:)
CHARACTER (LEN=*), INTENT(IN) :: scratch
INTEGER, INTENT(IN) :: dim
INTEGER, INTENT(IN) :: stdout
!
! ... local variables
!
CHARACTER (LEN=256) :: bfgs_file
INTEGER :: rank1, rank2
CHARACTER (LEN=256) :: bfgs_file, hess_file
LOGICAL :: file_exists
!
!
@ -721,6 +736,31 @@ MODULE bfgs_module
trust_radius_old = trust_radius_ini
inverse_hessian = identity(dim)
!
hess_file = TRIM( scratch ) // TRIM( prefix ) // '.hess'
!
INQUIRE( FILE = TRIM( hess_file ) , EXIST = file_exists )
!
IF ( file_exists ) THEN
!
OPEN( UNIT = iunbfgs, FILE = TRIM( scratch ) // TRIM( prefix ) // &
& '.hess', STATUS = 'UNKNOWN', ACTION = 'READ' )
!
READ( iunbfgs, * ) rank1, rank2
!
IF ( ( rank1 == rank2 ) .AND. ( rank1 == dim ) ) THEN
!
WRITE( UNIT = stdout, &
& FMT = '(/,5X,"Reading the approximate inverse ", &
& "hessian from file",/)' )
!
READ( iunbfgs, * ) inverse_hessian
!
END IF
!
CLOSE( UNIT = iunbfgs )
!
END IF
!
END IF
!
END SUBROUTINE read_bfgs_file
@ -981,7 +1021,7 @@ MODULE bfgs_module
!
lwolfe = ( energy - energy_old ) < &
w_1 * ( gradient_old(:,lbfgs_ndim) .dot. bfgs_step_old )
!
!
lwolfe = lwolfe .AND. &
( ABS( gradient .dot. bfgs_step_old ) > &
- w_2 * ( gradient_old(:,lbfgs_ndim) .dot. bfgs_step_old ) )
@ -1083,7 +1123,7 @@ MODULE bfgs_module
!
!
WRITE( UNIT = stdout, &
& FMT = '(/,5X,"bfgs converged in ",I3," ionic steps and ", &
& FMT = '(/,5X,"bfgs converged in ",I3," scf cycles and ", &
& I3," bfgs steps",/)' ) scf_iter, bfgs_iter
WRITE( UNIT = stdout, &
& FMT = '(5X,"Final energy",T30,"= ",F18.10," ryd")' ) energy
@ -1091,7 +1131,7 @@ MODULE bfgs_module
IF ( ALLOCATED( inverse_hessian ) ) THEN
!
WRITE( UNIT = stdout, &
& FMT = '(/,5X,"Saving the approssimate hessian",/)' )
& FMT = '(/,5X,"Saving the approximate inverse hessian",/)' )
!
OPEN( UNIT = iunbfgs, FILE = TRIM( scratch ) // TRIM( prefix ) // &
& '.hess', STATUS = 'UNKNOWN', ACTION = 'WRITE' )