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Fixed NaN in SCF

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This commit is contained in:
Anthony Scemama 2020-05-25 23:27:38 +02:00
parent a90b446beb
commit 5803482a60
1 changed files with 16 additions and 13 deletions
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29
src/scf_utils/roothaan_hall_scf.irp.f
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@ -284,19 +284,22 @@ END_DOC
! Solve the linear system C = B.X
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 &
)
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)