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removed delta_ij_cancel

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This commit is contained in:
Yann Garniron 2017-11-21 14:55:31 +01:00
parent eb5b802bfb
commit aec9872ccb
2 changed files with 29 additions and 17 deletions
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28
plugins/mrcepa0/dressing.irp.f
View File

@ -930,7 +930,7 @@ end
if(errr /= 0d0) then if(errr /= 0d0) then
errr = errr / 2d0 ! (-mrcc_E0_denominator(1) + mrcc_previous_E(1)) / 1d1 errr = errr / 2d0 ! (-mrcc_E0_denominator(1) + mrcc_previous_E(1)) / 1d1
else else
errr = 4d-4 errr = 1d-4
end if end if
relative_error = errr relative_error = errr
print *, "RELATIVE ERROR", relative_error print *, "RELATIVE ERROR", relative_error
@ -979,8 +979,6 @@ END_PROVIDER
enddo enddo
end do end do
end do end do
print *, "De", delta_ij(1,:5,1)
print *, "Ds", delta_ij_s2(1,1000:1005,1)
else if(mrmode == 3) then else if(mrmode == 3) then
do i = 1, N_det_ref do i = 1, N_det_ref
do i_state = 1, N_states do i_state = 1, N_states
@ -1052,18 +1050,18 @@ END_PROVIDER
stop "invalid mrmode" stop "invalid mrmode"
end if end if
if(mrmode == 2 .or. mrmode == 3) then !if(mrmode == 2 .or. mrmode == 3) then
do i = 1, N_det_ref ! do i = 1, N_det_ref
do i_state = 1, N_states ! do i_state = 1, N_states
delta_ii(i_state,i) += delta_ii_cancel(i_state,i) ! delta_ii(i_state,i) += delta_ii_cancel(i_state,i)
enddo ! enddo
do j = 1, N_det_non_ref ! do j = 1, N_det_non_ref
do i_state = 1, N_states ! do i_state = 1, N_states
delta_ij(i_state,j,i) += delta_ij_cancel(i_state,j,i) ! delta_ij(i_state,j,i) += delta_ij_cancel(i_state,j,i)
enddo ! enddo
end do ! end do
end do ! end do
end if !end if
END_PROVIDER END_PROVIDER

18
plugins/mrcepa0/mrcc_stoch_routines.irp.f
View File

@ -264,7 +264,18 @@ subroutine mrcc_collector(E, relative_error, delta, delta_s2, mrcc)
endif endif
end if end if
end do pullLoop end do pullLoop
if(total_computed == N_det_generators) then
print *, "TOTALLY COMPUTED"
delta = 0d0
delta_s2 = 0d0
do i=comb_teeth+1,0,-1
delta += delta_det(:,:,i,1)
delta_s2 += delta_det(:,:,i,2)
end do
else
delta = cp(:,:,cur_cp,1) delta = cp(:,:,cur_cp,1)
delta_s2 = cp(:,:,cur_cp,2) delta_s2 = cp(:,:,cur_cp,2)
@ -272,6 +283,9 @@ subroutine mrcc_collector(E, relative_error, delta, delta_s2, mrcc)
delta += delta_det(:,:,i,1) delta += delta_det(:,:,i,1)
delta_s2 += delta_det(:,:,i,2) delta_s2 += delta_det(:,:,i,2)
end do end do
end if
mrcc(1) = E mrcc(1) = E
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
@ -311,7 +325,7 @@ end function
&BEGIN_PROVIDER [ integer, N_cps_max ] &BEGIN_PROVIDER [ integer, N_cps_max ]
implicit none implicit none
comb_teeth = 16 comb_teeth = 16
N_cps_max = 100 N_cps_max = 32
!comb_per_cp = 64 !comb_per_cp = 64
gen_per_cp = (N_det_generators / N_cps_max) + 1 gen_per_cp = (N_det_generators / N_cps_max) + 1
N_cps_max += 1 N_cps_max += 1