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Fixed mismatch between cell variables and cell constraints in bfgs

This commit is contained in:
Paolo Giannozzi 2020-12-26 22:58:02 +01:00
parent 88b6f9d977
commit 1dd1a931a7
1 changed files with 4 additions and 4 deletions
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8
Modules/bfgs_module.f90
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@ -385,7 +385,7 @@ CONTAINS
CALL reset_bfgs( n, lfcp, fcp_cap )
!
step(:) = - ( inv_hess(:,:) .times. grad(:) )
if (lmovecell) FORALL( i=1:3, j=1:3) step( n-NADD+1 + j+3*(i-1) ) = step( n-NADD+1 + j+3*(i-1) )*iforceh(i,j)
if (lmovecell) FORALL( i=1:3, j=1:3) step( n-NADD+j+3*(i-1) ) = step( n-NADD+j+3*(i-1) )*iforceh(i,j)
! normalize step but remember its length
nr_step_length = scnorm(step)
step(:) = step(:) / nr_step_length
@ -440,7 +440,7 @@ CONTAINS
! ... standard Newton-Raphson step
!
step(:) = - ( inv_hess(:,:) .times. grad(:) )
if (lmovecell) FORALL( i=1:3, j=1:3) step( n-NADD+1 + j+3*(i-1) ) = step( n-NADD+1 + j+3*(i-1) )*iforceh(i,j)
if (lmovecell) FORALL( i=1:3, j=1:3) step( n-NADD+j+3*(i-1) ) = step( n-NADD+j+3*(i-1) )*iforceh(i,j)
!
END IF
IF ( ( grad(:) .dot. step(:) ) > 0.0_DP ) THEN
@ -450,7 +450,7 @@ CONTAINS
!
CALL reset_bfgs( n, lfcp, fcp_cap )
step(:) = - ( inv_hess(:,:) .times. grad(:) )
if (lmovecell) FORALL( i=1:3, j=1:3) step( n-NADD+1 + j+3*(i-1) ) = step( n-NADD+1 + j+3*(i-1) )*iforceh(i,j)
if (lmovecell) FORALL( i=1:3, j=1:3) step( n-NADD+j+3*(i-1) ) = step( n-NADD+j+3*(i-1) )*iforceh(i,j)
!
END IF
!
@ -606,7 +606,7 @@ CONTAINS
! ... last gradient and reset gdiis history
!
step(:) = - ( inv_hess(:,:) .times. grad(:) )
if (lmovecell) FORALL( i=1:3, j=1:3) step( n-NADD+1 + j+3*(i-1) ) = step( n-NADD+1 + j+3*(i-1) )*iforceh(i,j)
if (lmovecell) FORALL( i=1:3, j=1:3) step( n-NADD+j+3*(i-1) ) = step( n-NADD+j+3*(i-1) )*iforceh(i,j)
!
gdiis_iter = 0
!