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This commit is contained in:
Anthony Scemama 2018-05-24 16:19:27 +02:00
parent 5fc2bd19c8
commit db6ab659a1
3 changed files with 12 additions and 14 deletions
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2
plugins/mrcepa0/dressing.irp.f
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@ -581,7 +581,7 @@ END_PROVIDER
double precision, allocatable :: mrcc(:)
double precision :: E_CI_before!, relative_error
double precision, save :: target_error = 0d0
double precision, save :: target_error = 1d-4
allocate(mrcc(N_states))

4
plugins/mrcepa0/mrcc_stoch_routines.irp.f
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@ -177,7 +177,6 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
usf = 0d0
num = 0d0
print *, "TARGET ERROR :", relative_error
delta = 0d0
delta_s2 = 0d0
allocate(delta_det(N_states, N_det_non_ref, 0:comb_teeth+1, 2))
@ -310,7 +309,6 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
end if
end do
if(cur_cp == 0) then
print *, "no checkpoint reached so far..."
cycle pullLoop
end if
!!!!!!!!!!!!
@ -337,7 +335,7 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
print '(I5,F15.7,E12.4,F10.2)', cur_cp, E(mrcc_stoch_istate)+E0+avg, eqt, time-timeInit
end if
if ((dabs(eqt) < relative_error .and. cps_N(cur_cp) >= 30) .or. total_computed == N_det_generators) then
if (((dabs(eqt)/(E(mrcc_stoch_istate)+E0+avg) < relative_error) .and. cps_N(cur_cp) >= 10) .or. total_computed == N_det_generators) then
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
call sleep(1)
if (zmq_abort(zmq_to_qp_run_socket) == -1) then

20
src/Davidson/diagonalization_hs2_dressed.irp.f
View File

@ -254,9 +254,9 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
dressing_column_h, size(dressing_column_h,1), s_tmp, size(s_tmp,1), &
1.d0, W(1,shift+1), size(W,1))
! call dgemm('N','N', sze, N_st_diag, N_st, 0.5d0, &
! dressing_column_s, size(dressing_column_s,1), s_tmp, size(s_tmp,1), &
! 1.d0, S(1,shift+1), size(S,1))
call dgemm('N','N', sze, N_st_diag, N_st, 0.5d0, &
dressing_column_s, size(dressing_column_s,1), s_tmp, size(s_tmp,1), &
1.d0, S(1,shift+1), size(S,1))
call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, &
@ -267,13 +267,13 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
psi_coef, size(psi_coef,1), s_tmp, size(s_tmp,1), &
1.d0, W(1,shift+1), size(W,1))
! call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, &
! dressing_column_s, size(dressing_column_s,1), &
! U(1,shift+1), size(U,1), 0.d0, s_tmp, size(s_tmp,1))
!
! call dgemm('N','N', sze, N_st_diag, N_st, 0.5d0, &
! psi_coef, size(psi_coef,1), s_tmp, size(s_tmp,1), &
! 1.d0, S(1,shift+1), size(S,1))
call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, &
dressing_column_s, size(dressing_column_s,1), &
U(1,shift+1), size(U,1), 0.d0, s_tmp, size(s_tmp,1))
call dgemm('N','N', sze, N_st_diag, N_st, 0.5d0, &
psi_coef, size(psi_coef,1), s_tmp, size(s_tmp,1), &
1.d0, S(1,shift+1), size(S,1))
endif