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Fixed a problem that prevents from compiling on sp4. 

C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@437 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
sbraccia 2003-12-02 14:22:16 +00:00
parent b5528ff616
commit c40b0f7092
2 changed files with 17 additions and 16 deletions
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2
Modules/basic_algebra_routines.f90
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@ -19,7 +19,7 @@ MODULE basic_algebra_routines
!
END INTERFACE
!
INTERFACE OPERATOR( * )
INTERFACE OPERATOR( .times. )
!
MODULE PROCEDURE matrix_times_vector, vector_times_matrix
!

31
Modules/bfgs_module.f90
View File

@ -167,7 +167,7 @@ MODULE bfgs_module
!
inverse_hessian = identity(dim)
!
bfgs_step = - inverse_hessian * gradient
bfgs_step = - inverse_hessian .times. gradient
!
trust_radius = trust_radius_ini
!
@ -208,7 +208,7 @@ MODULE bfgs_module
!
! ... bfgs direction ( not normalized )
!
bfgs_step = - inverse_hessian * gradient
bfgs_step = - inverse_hessian .times. gradient
!
IF ( ( gradient .dot. bfgs_step ) > 0.D0 ) THEN
!
@ -684,33 +684,34 @@ MODULE bfgs_module
REAL(KIND=DP), INTENT(IN) :: gradient(:)
INTEGER, INTENT(IN) :: dim
INTEGER, INTENT(IN) :: stdout
REAL(KIND=DP) :: gamma(dim)
REAL(KIND=DP) :: sdotgamma
REAL(KIND=DP) :: y(dim)
REAL(KIND=DP) :: sdoty
!
!
gamma = gradient - gradient_old(:,m)
y(:) = gradient(:) - gradient_old(:,m)
!
sdotgamma = bfgs_step_old .dot. gamma
sdoty = bfgs_step_old(:) .dot. y(:)
!
IF ( ABS( sdotgamma ) < eps16 ) THEN
IF ( ABS( sdoty ) < eps16 ) THEN
!
! ... the history is reset
!
WRITE( stdout, '(/,5X,"WARINIG: unexpected behaviour in ", &
& "update_inverse_hessian")' )
& "update_inverse_hessian")' )
WRITE( stdout, '(5X," resetting bfgs history",/)' )
!
inverse_hessian = identity(dim)
inverse_hessian(:,:) = identity(dim)
!
RETURN
!
END IF
!
inverse_hessian = inverse_hessian + &
( 1.D0 + ( gamma .dot. ( inverse_hessian * gamma ) ) / sdotgamma ) * &
matrix( bfgs_step_old, bfgs_step_old ) / sdotgamma - &
( matrix( bfgs_step_old, ( gamma * inverse_hessian ) ) + &
matrix( ( inverse_hessian * gamma ), bfgs_step_old ) ) / sdotgamma
inverse_hessian(:,:) = inverse_hessian(:,:) + &
( 1.D0 + ( y(:) .dot. ( inverse_hessian(:,:) &
.times. y(:) ) ) / sdoty ) * &
matrix( bfgs_step_old(:), bfgs_step_old(:) ) / sdoty - &
( matrix( bfgs_step_old(:), ( y .times. inverse_hessian(:,:) ) ) + &
matrix( ( inverse_hessian(:,:) .times. y ), bfgs_step_old ) ) / sdoty
!
END SUBROUTINE update_inverse_hessian
!
@ -864,7 +865,7 @@ MODULE bfgs_module
!
inverse_hessian = identity(dim)
!
bfgs_step = - inverse_hessian * gradient
bfgs_step = - inverse_hessian .times. gradient
!
trust_radius = trust_radius_ini
!