mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-29 04:12:00 +02:00
Better behavior when DSYGV Failed
Some checks failed
continuous-integration/drone/push Build is failing
Some checks failed
continuous-integration/drone/push Build is failing
This commit is contained in:
parent
999839b839
commit
bce700526d
@ -286,7 +286,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
|||||||
|
|
||||||
! Small
|
! Small
|
||||||
h(N_st_diag*itermax,N_st_diag*itermax), &
|
h(N_st_diag*itermax,N_st_diag*itermax), &
|
||||||
h_p(N_st_diag*itermax,N_st_diag*itermax), &
|
! h_p(N_st_diag*itermax,N_st_diag*itermax), &
|
||||||
y(N_st_diag*itermax,N_st_diag*itermax), &
|
y(N_st_diag*itermax,N_st_diag*itermax), &
|
||||||
s_(N_st_diag*itermax,N_st_diag*itermax), &
|
s_(N_st_diag*itermax,N_st_diag*itermax), &
|
||||||
s_tmp(N_st_diag*itermax,N_st_diag*itermax), &
|
s_tmp(N_st_diag*itermax,N_st_diag*itermax), &
|
||||||
@ -340,7 +340,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
|||||||
exit
|
exit
|
||||||
endif
|
endif
|
||||||
|
|
||||||
do iter=1,itermax-1
|
iter = 0
|
||||||
|
do while (iter < itermax-1)
|
||||||
|
iter += 1
|
||||||
|
! do iter=1,itermax-1
|
||||||
|
|
||||||
shift = N_st_diag*(iter-1)
|
shift = N_st_diag*(iter-1)
|
||||||
shift2 = N_st_diag*iter
|
shift2 = N_st_diag*iter
|
||||||
@ -430,30 +433,30 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
|||||||
|
|
||||||
call dgemm('T','N', shift2, shift2, sze, &
|
call dgemm('T','N', shift2, shift2, sze, &
|
||||||
1.d0, U, size(U,1), W, size(W,1), &
|
1.d0, U, size(U,1), W, size(W,1), &
|
||||||
0.d0, h, size(h_p,1))
|
0.d0, h, size(h,1))
|
||||||
call dgemm('T','N', shift2, shift2, sze, &
|
call dgemm('T','N', shift2, shift2, sze, &
|
||||||
1.d0, U, size(U,1), U, size(U,1), &
|
1.d0, U, size(U,1), U, size(U,1), &
|
||||||
0.d0, s_tmp, size(s_tmp,1))
|
0.d0, s_tmp, size(s_tmp,1))
|
||||||
|
|
||||||
! Penalty method
|
! ! Penalty method
|
||||||
! --------------
|
! ! --------------
|
||||||
|
!
|
||||||
if (s2_eig) then
|
! if (s2_eig) then
|
||||||
h_p = s_
|
! h_p = s_
|
||||||
do k=1,shift2
|
! do k=1,shift2
|
||||||
h_p(k,k) = h_p(k,k) - expected_s2
|
! h_p(k,k) = h_p(k,k) - expected_s2
|
||||||
enddo
|
! enddo
|
||||||
if (only_expected_s2) then
|
! if (only_expected_s2) then
|
||||||
alpha = 0.1d0
|
! alpha = 0.1d0
|
||||||
h_p = h + alpha*h_p
|
! h_p = h + alpha*h_p
|
||||||
else
|
! else
|
||||||
alpha = 0.0001d0
|
! alpha = 0.0001d0
|
||||||
h_p = h + alpha*h_p
|
! h_p = h + alpha*h_p
|
||||||
endif
|
! endif
|
||||||
else
|
! else
|
||||||
h_p = h
|
! h_p = h
|
||||||
alpha = 0.d0
|
! alpha = 0.d0
|
||||||
endif
|
! endif
|
||||||
|
|
||||||
! Diagonalize h_p
|
! Diagonalize h_p
|
||||||
! ---------------
|
! ---------------
|
||||||
@ -473,8 +476,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
|||||||
call dsygv(1,'V','U',shift2,y,size(y,1), &
|
call dsygv(1,'V','U',shift2,y,size(y,1), &
|
||||||
s_tmp,size(s_tmp,1), lambda, work,lwork,info)
|
s_tmp,size(s_tmp,1), lambda, work,lwork,info)
|
||||||
deallocate(work)
|
deallocate(work)
|
||||||
if (info /= 0) then
|
if (info > 0) then
|
||||||
stop 'DSYGV Diagonalization failed'
|
! Numerical errors propagate. We need to reduce the number of iterations
|
||||||
|
itermax = iter-1
|
||||||
|
exit
|
||||||
endif
|
endif
|
||||||
|
|
||||||
! Compute Energy for each eigenvector
|
! Compute Energy for each eigenvector
|
||||||
|
Loading…
Reference in New Issue
Block a user