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Code Issues Releases Wiki Activity

non-working mrcc_sto

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This commit is contained in:
Yann Garniron 2018-02-19 17:15:59 +01:00
parent 95a1cddf43
commit 10ffd8f789
8 changed files with 222 additions and 27 deletions
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2
plugins/dress_zmq/dressing.irp.f
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@ -86,7 +86,7 @@ END_PROVIDER
else
errr = 1d-4
end if
relative_error = errr
relative_error = errr * 0d0
print *, "RELATIVE ERROR", relative_error
call ZMQ_dress(E_CI_before, dress, del, del_s2, abs(relative_error))

11
plugins/dress_zmq/dressing_vector.irp.f
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@ -10,20 +10,23 @@
integer :: i,ii,k,j,jj, l
double precision :: f, tmp
double precision, external :: u_dot_v
print *, "DELTA_IJ", delta_ij(1,:10,1)
print *, "DELTA_IJ div", delta_ij(1,:10,1) / psi_coef(dressed_column_idx(1),1)
!stop
do k=1,N_states
l = dressed_column_idx(k)
f = 1.d0/psi_coef(l,k)
do jj = 1, n_det
j = jj !idx_non_ref(jj)
dressing_column_h(j,k) = delta_ij (k,jj,1)
dressing_column_s(j,k) = delta_ij (k,jj,2)!delta_ij_s2(k,jj)
dressing_column_h(j,k) = delta_ij (k,jj,1) * f
dressing_column_s(j,k) = delta_ij (k,jj,2) * f!delta_ij_s2(k,jj)
enddo
tmp = u_dot_v(dressing_column_h(1,k), psi_coef(1,k), N_det)
dressing_column_h(l,k) -= tmp * f
tmp = u_dot_v(dressing_column_s(1,k), psi_coef(1,k), N_det)
dressing_column_s(l,k) -= tmp * f
enddo
!stop
END_PROVIDER

12
plugins/dress_zmq/run_dress_slave.irp.f
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@ -57,12 +57,12 @@ subroutine run_dress_slave(thread,iproc,energy)
call alpha_callback(delta_ij_loc, i_generator, subset)
!!! SET DRESSING COLUMN?
do i=1,N_det
do i_state=1,N_states
delta_ij_loc(i_state,i,1) = delta_ij_loc(i_state,i,1) / div(i_state)
delta_ij_loc(i_state,i,2) = delta_ij_loc(i_state,i,2) / div(i_state)
end do
end do
!do i=1,N_det
! do i_state=1,N_states
! delta_ij_loc(i_state,i,1) = delta_ij_loc(i_state,i,1) / div(i_state)
! delta_ij_loc(i_state,i,2) = delta_ij_loc(i_state,i,2) / div(i_state)
! end do
!end do
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
call push_dress_results(zmq_socket_push, i_generator, delta_ij_loc, task_id)

199
plugins/mrcc_sto/mrcc_sto.irp.f
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@ -1,3 +1,4 @@
program mrcc_sto
implicit none
BEGIN_DOC
@ -13,13 +14,205 @@ program mrcc_sto
call dress_zmq()
end
BEGIN_PROVIDER [ integer, idx_non_ref_from_sorted, (N_det) ]
&BEGIN_PROVIDER [ integer, psi_from_sorted, (N_det) ]
implicit none
integer :: i,inpsisor
idx_non_ref_from_sorted = 0
psi_from_sorted = 0
do i=1,N_det
psi_from_sorted(psi_det_sorted_order(i)) = i
inpsisor = psi_det_sorted_order(i)
if(inpsisor <= 0) stop "idx_non_ref_from_sorted"
idx_non_ref_from_sorted(inpsisor) = idx_non_ref_rev(i)
end do
END_PROVIDER
subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, n_minilist, alpha)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: alpha(N_int,2)
integer,intent(in) :: minilist(n_minilist), n_minilist
double precision, intent(inout) :: delta_ij_loc(N_states,N_det,2)
integer :: i,j,k,l,m
integer :: degree1, degree2, degree
integer, allocatable :: idx_alpha(:)
double precision :: hIk, hla, hIl, sla, dIk(N_states), dka(N_states), dIa(N_states), hka
double precision, allocatable :: dIa_hla(:,:), dIa_sla(:,:)
double precision :: phase, phase2
double precision :: ci_inv(N_states)
integer :: exc(0:2,2,2)
integer :: h1,h2,p1,p2,s1,s2
integer(bit_kind) :: tmp_det(N_int,2)
integer :: i_state, k_sd, l_sd, m_sd, ll_sd, i_I
double precision, allocatable :: hij_cache(:), sij_cache(:)
double precision :: Delta_E_inv(N_states)
double precision :: sdress, hdress
double precision :: c0(N_states)
logical :: ok
if (perturbative_triples) then
PROVIDE one_anhil fock_virt_total fock_core_inactive_total one_creat
endif
allocate(hij_cache(N_det), sij_cache(N_det))
allocate (dIa_hla(N_states,N_det), dIa_sla(N_states,N_det))
allocate (idx_alpha(0:n_minilist))
do i_state=1,N_states
c0(i_state) = 1.d0/psi_coef(dressed_column_idx(i_state),i_state)
enddo
ll_sd = 0
do l_sd=1,n_minilist
ok = .true.
k_sd = minilist(l_sd)
!if(idx_non_ref_rev(k_sd) == 0) cycle
do i_I=1,N_det_ref
call get_excitation_degree(psi_det_sorted(1,1,k_sd),psi_ref(1,1,i_I),degree1,N_int)
if(degree1 == 0) then
ok = .false.
exit
end if
end do
if( xor(ok, idx_non_ref_from_sorted(k_sd) > 0)) stop "BUGUE"
if(ok) then
ll_sd += 1
idx_alpha(ll_sd) = k_sd
! call i_h_j(alpha,psi_non_ref(1,1,idx_alpha(l_sd)),N_int,hij_cache(k_sd))
! call get_s2(alpha,psi_non_ref(1,1,idx_alpha(l_sd)),N_int,sij_cache(k_sd))
call i_h_j(alpha,psi_det_sorted(1,1,k_sd),N_int,hij_cache(k_sd))
call get_s2(alpha,psi_det_sorted(1,1,k_sd),N_int,sij_cache(k_sd))
end if
enddo
idx_alpha(0) = ll_sd
do i_I=1,N_det_ref
call get_excitation_degree(alpha,psi_ref(1,1,i_I),degree1,N_int)
if (degree1 > 4) then
cycle
endif
do i_state=1,N_states
dIa(i_state) = 0.d0
enddo
do k_sd=1,idx_alpha(0)
!print *, "idx ", k_sd
!print *, "idx2", idx_alpha(k_sd)
!print *, "ref
!if(idx_non_ref_rev(idx_alpha(k_sd)) == 0) cycle
call get_excitation_degree(psi_ref(1,1,i_I),psi_det_sorted(1,1,idx_alpha(k_sd)),degree,N_int)
! print *, "diden"
if (degree > 2) then
cycle
endif
call get_excitation(psi_det_sorted(1,1,idx_alpha(k_sd)),alpha,exc,degree2,phase,N_int)
!print *, "DEG", degree2
call decode_exc(exc,degree2,h1,p1,h2,p2,s1,s2)
do k=1,N_int
tmp_det(k,1) = psi_ref(k,1,i_I)
tmp_det(k,2) = psi_ref(k,2,i_I)
enddo
call apply_excitation(psi_ref(1,1,i_I), exc, tmp_det, ok, N_int)
do i_state=1,N_states
dIK(i_state) = dij(i_I, idx_non_ref_from_sorted(idx_alpha(k_sd)), i_state)
enddo
! <I| \l/ |alpha>
do i_state=1,N_states
dka(i_state) = 0.d0
enddo
if (ok) then
do l_sd=k_sd+1,idx_alpha(0)
call get_excitation_degree(tmp_det,psi_det_sorted(1,1,idx_alpha(l_sd)),degree,N_int)
if (degree == 0) then
call get_excitation(psi_ref(1,1,i_I),psi_det_sorted(1,1,idx_alpha(l_sd)),exc,degree,phase2,N_int)
do i_state=1,N_states
dka(i_state) = dij(i_I, idx_non_ref_from_sorted(idx_alpha(l_sd)), i_state) * phase * phase2
enddo
exit
endif
enddo
else if (perturbative_triples) then
hka = hij_cache(idx_alpha(k_sd))
if (dabs(hka) > 1.d-12) then
call get_delta_e_dyall_general_mp(psi_ref(1,1,i_I),alpha,Delta_E_inv)
do i_state=1,N_states
ASSERT (Delta_E_inv(i_state) < 0.d0)
dka(i_state) = hka / Delta_E_inv(i_state)
enddo
endif
endif
if (perturbative_triples.and. (degree2 == 1) ) then
call i_h_j(psi_ref(1,1,i_I),tmp_det,N_int,hka)
hka = hij_cache(idx_alpha(k_sd)) - hka
if (dabs(hka) > 1.d-12) then
call get_delta_e_dyall_general_mp(psi_ref(1,1,i_I),alpha,Delta_E_inv)
do i_state=1,N_states
ASSERT (Delta_E_inv(i_state) < 0.d0)
dka(i_state) = hka / Delta_E_inv(i_state)
enddo
endif
endif
do i_state=1,N_states
dIa(i_state) = dIa(i_state) + dIk(i_state) * dka(i_state)
enddo
enddo
do i_state=1,N_states
ci_inv(i_state) = psi_ref_coef_inv(i_I,i_state)
enddo
do l_sd=1,idx_alpha(0)
k_sd = idx_alpha(l_sd)
hla = hij_cache(k_sd)
sla = sij_cache(k_sd)
do i_state=1,N_states
dIa_hla(i_state,k_sd) = dIa(i_state) * hla
dIa_sla(i_state,k_sd) = dIa(i_state) * sla
enddo
enddo
do i_state=1,N_states
do l_sd=1,idx_alpha(0)
!print *, "DRES"
!print *, i_state, idx_alpha(l_sd)
k_sd = idx_alpha(l_sd)
m_sd = psi_from_sorted(k_sd)
if(psi_det(1,1,m_sd) /= psi_det_sorted(1,1,k_sd)) stop "psi_from_sorted foireous"
hdress = dIa_hla(i_state,k_sd) * psi_ref_coef(i_I,i_state) * c0(i_state)
sdress = dIa_sla(i_state,k_sd) * psi_ref_coef(i_I,i_state) * c0(i_state)
!$OMP ATOMIC
delta_ij_loc(i_state,m_sd,1) += hdress
!$OMP ATOMIC
delta_ij_loc(i_state,m_sd,2) += sdress
!print *, "ENDRES"
enddo
enddo
enddo
end subroutine
!! TESTS MINILIST
subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, n_minilist, alpha)
subroutine test_minilist(minilist, n_minilist, alpha)
use bitmasks
implicit none
double precision,intent(inout) :: delta_ij_loc(N_states,N_det,2)
integer, intent(in) :: n_minilist
integer(bit_kind),intent(in) :: alpha(N_int, 2)
integer, intent(in) :: minilist(n_minilist)
@ -47,8 +240,6 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, n_minilist, alpha)
exit
end if
end do
delta_ij_loc = 0d0
end subroutine

1
plugins/mrcepa0/dressing.irp.f
View File

@ -867,6 +867,7 @@ end
else
target_error = 1d-4
end if
target_error = 0d0
call ZMQ_mrcc(E_CI_before, mrcc, delta_ij_mrcc_zmq, delta_ij_s2_mrcc_zmq, abs(target_error))
mrcc_previous_E(:) = mrcc_E0_denominator(:)

3
plugins/mrcepa0/dressing_vector.irp.f
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@ -24,6 +24,7 @@
tmp = u_dot_v(dressing_column_s(1,k), psi_coef(1,k), N_det)
dressing_column_s(l,k) -= tmp * f
enddo
print *, "DRESS", dressing_column_h(:10,1)
! stop
END_PROVIDER

20
plugins/mrcepa0/mrcc_stoch_routines.irp.f
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@ -114,17 +114,17 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
print *, irp_here, ': Failed in zmq_set_running'
endif
!!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc+1) &
! !$OMP PRIVATE(i)
!i = omp_get_thread_num()
!if (i==0) then
! call mrcc_collector(zmq_socket_pull,E, relative_error, delta, delta_s2, mrcc)
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc+1) &
!$OMP PRIVATE(i)
i = omp_get_thread_num()
if (i==0) then
call mrcc_collector(zmq_socket_pull,E, relative_error, delta, delta_s2, mrcc)
!
! else
! call mrcc_slave_inproc(i)
! endif
! !$OMP END PARALLEL
call mrcc_collector(zmq_socket_pull,E, relative_error, delta, delta_s2, mrcc)
else
call mrcc_slave_inproc(i)
endif
!$OMP END PARALLEL
! call mrcc_collector(zmq_socket_pull,E, relative_error, delta, delta_s2, mrcc)
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'mrcc')
print *, '========== ================= ================= ================='

1
plugins/mrcepa0/run_mrcc_slave.irp.f
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@ -69,7 +69,6 @@ subroutine run_mrcc_slave(thread,iproc,energy)
else
integer :: i_generator, i_i_generator, subset
read (task,*) subset, ind
print *, "SLAVE RECEIVED", ind
! if(buf%N == 0) then
! ! Only first time
! call create_selection_buffer(1, 2, buf)