mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-29 04:12:00 +02:00
DIIS stability
This commit is contained in:
parent
5803482a60
commit
a460863632
@ -277,7 +277,7 @@ END_DOC
|
||||
return
|
||||
endif
|
||||
|
||||
if (rcond < 1.d-10) then
|
||||
if (rcond == 0.d-10) then
|
||||
dim_DIIS = 0
|
||||
return
|
||||
endif
|
||||
@ -287,19 +287,6 @@ END_DOC
|
||||
X_vector_DIIS = C_vector_DIIS
|
||||
call dgesv ( dim_DIIS+1 , 1, B_matrix_DIIS, size(B_matrix_DIIS,1), &
|
||||
ipiv , X_vector_DIIS , size(X_vector_DIIS,1), info)
|
||||
! call dsysvx('N','U',dim_DIIS+1,1, &
|
||||
! B_matrix_DIIS,size(B_matrix_DIIS,1), &
|
||||
! AF, size(AF,1), &
|
||||
! ipiv, &
|
||||
! C_vector_DIIS,size(C_vector_DIIS,1), &
|
||||
! X_vector_DIIS,size(X_vector_DIIS,1), &
|
||||
! rcond, &
|
||||
! ferr, &
|
||||
! berr, &
|
||||
! scratch,size(scratch), &
|
||||
! iwork, &
|
||||
! info &
|
||||
! )
|
||||
|
||||
deallocate(scratch,AF,iwork)
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user