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Code Issues Releases Wiki Activity

ASSERT Fixed

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This commit is contained in:
Anthony Scemama 2017-05-16 15:32:48 +02:00
parent c06a4c2ecd
commit 3d51dde718
4 changed files with 104 additions and 35 deletions
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19
src/Davidson/davidson_parallel.irp.f
View File

@ -63,13 +63,14 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze,
character*(512) :: msg
integer :: imin, imax, ishift, istep
integer, allocatable :: psi_det_read(:,:,:)
double precision, allocatable :: v_0(:,:), s_0(:,:), u_t(:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t, v_0, s_0
! Get wave function (u_t)
! -----------------------
integer :: rc
integer :: rc
integer :: N_states_read, N_det_read, psi_det_size_read
integer :: N_det_selectors_read, N_det_generators_read
double precision :: energy(N_st)
@ -107,12 +108,11 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze,
TOUCH N_det
endif
allocate(v_0(sze,N_st), s_0(sze,N_st),u_t(N_st,N_det_read))
allocate(v_0(sze,N_st), s_0(sze,N_st),u_t(N_st,N_det))
rc = f77_zmq_recv(zmq_to_qp_run_socket,psi_det,N_int*2*N_det*bit_kind,0)
if (rc /= N_int*2*N_det*bit_kind) then
print *, 'f77_zmq_recv(zmq_to_qp_run_socket,psi_det,N_int*2*N_det*bit_kind,0)'
rc = f77_zmq_recv(zmq_to_qp_run_socket,psi_det,N_int*2*N_det_read*bit_kind,0)
if (rc /= N_int*2*N_det_read*bit_kind) then
print *, 'f77_zmq_recv(zmq_to_qp_run_socket,psi_det,N_int*2*N_det_read*bit_kind,0)'
stop 'error'
endif
@ -129,11 +129,10 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze,
stop 'error'
endif
PROVIDE psi_bilinear_matrix_columns psi_bilinear_matrix_transp_rows_loc
! Run tasks
! ---------
do
v_0 = 0.d0
s_0 = 0.d0
@ -295,10 +294,6 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
if(N_st /= N_states_diag .or. sze < N_det) stop "assert fail in H_S2_u_0_nstates"
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
ASSERT (n>0)
call new_parallel_job(zmq_to_qp_run_socket,'davidson')
character*(512) :: task

60
src/Davidson/u0Hu0.irp.f
View File

@ -9,12 +9,13 @@ subroutine u_0_H_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
END_DOC
integer, intent(in) :: n,Nint, N_st, sze
double precision, intent(out) :: e_0(N_st)
double precision, intent(inout):: u_0(sze,N_st)
double precision, intent(inout) :: u_0(sze,N_st)
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
double precision, allocatable :: v_0(:,:), s_0(:,:)
double precision :: u_dot_u,u_dot_v,diag_H_mat_elem
integer :: i,j
integer :: i,j
allocate (v_0(sze,N_st),s_0(sze,N_st))
call H_S2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze)
do i=1,N_st
@ -158,11 +159,11 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_0,s_0,u_t,N_st,sze,istart,iend,
!$OMP psi_bilinear_matrix_transp_order, N_st, &
!$OMP psi_bilinear_matrix_order_transp_reverse, &
!$OMP psi_bilinear_matrix_columns_loc, &
!$OMP istart, iend, istep, &
!$OMP istart, iend, istep, irp_here, &
!$OMP ishift, idx0, u_t, maxab, v_0, s_0) &
!$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i, &
!$OMP lcol, lrow, l_a, l_b, &
!$OMP buffer, doubles, n_doubles, &
!$OMP buffer, doubles, n_doubles, &
!$OMP tmp_det2, hij, sij, idx, l, kcol_prev, v_t, &
!$OMP singles_a, n_singles_a, singles_b, &
!$OMP n_singles_b, s_t, k8)
@ -181,12 +182,18 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_0,s_0,u_t,N_st,sze,istart,iend,
v_t = 0.d0
s_t = 0.d0
ASSERT (iend <= N_det)
ASSERT (istart > 0)
ASSERT (istep > 0)
!$OMP DO SCHEDULE(dynamic,64)
do k_a=istart+ishift,iend,istep
krow = psi_bilinear_matrix_rows(k_a)
ASSERT (krow <= N_det_alpha_unique)
kcol = psi_bilinear_matrix_columns(k_a)
ASSERT (kcol <= N_det_beta_unique)
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
@ -208,10 +215,15 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_0,s_0,u_t,N_st,sze,istart,iend,
tmp_det2(1:$N_int,2) = psi_det_beta_unique(1:$N_int, lcol)
l_a = psi_bilinear_matrix_columns_loc(lcol)
ASSERT (l_a <= N_det)
do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - l_a
lrow = psi_bilinear_matrix_rows(l_a)
ASSERT (lrow <= N_det_alpha_unique)
buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow)
ASSERT (l_a <= N_det)
idx(j) = l_a
l_a = l_a+1
enddo
@ -226,7 +238,11 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_0,s_0,u_t,N_st,sze,istart,iend,
do k = 1,n_singles_a
l_a = singles_a(k)
ASSERT (l_a <= N_det)
lrow = psi_bilinear_matrix_rows(l_a)
ASSERT (lrow <= N_det_alpha_unique)
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
call i_H_j_double_alpha_beta(tmp_det,tmp_det2,$N_int,hij)
call get_s2(tmp_det,tmp_det2,$N_int,sij)
@ -255,7 +271,10 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_0,s_0,u_t,N_st,sze,istart,iend,
! -----------------------------------------------------------------------
krow = psi_bilinear_matrix_rows(k_a)
ASSERT (krow <= N_det_alpha_unique)
kcol = psi_bilinear_matrix_columns(k_a)
ASSERT (kcol <= N_det_beta_unique)
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
@ -264,19 +283,22 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_0,s_0,u_t,N_st,sze,istart,iend,
! ----------------------------------------------------------------------
k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
ASSERT (k_b <= N_det)
spindet(1:$N_int) = tmp_det(1:$N_int,1)
! Loop inside the beta column to gather all the connected alphas
l_a = k_a+1
do i=1,N_det_alpha_unique
if (l_a > N_det) exit
lcol = psi_bilinear_matrix_columns(l_a)
if (lcol /= kcol) exit
lrow = psi_bilinear_matrix_rows(l_a)
ASSERT (lrow <= N_det_alpha_unique)
buffer(1:$N_int,i) = psi_det_alpha_unique(1:$N_int, lrow)
idx(i) = l_a
l_a = l_a+1
if (l_a > N_det) exit
enddo
i = i-1
@ -290,9 +312,14 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_0,s_0,u_t,N_st,sze,istart,iend,
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
do i=1,n_singles_a
l_a = singles_a(i)
ASSERT (l_a <= N_det)
lrow = psi_bilinear_matrix_rows(l_a)
ASSERT (lrow <= N_det_alpha_unique)
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
call i_H_j_mono_spin( tmp_det, tmp_det2, $N_int, 1, hij)
do l=1,N_st
v_t(l,l_a) = v_t(l,l_a) + hij * u_t(l,k_a)
v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
@ -306,7 +333,11 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_0,s_0,u_t,N_st,sze,istart,iend,
do i=1,n_doubles
l_a = doubles(i)
ASSERT (l_a <= N_det)
lrow = psi_bilinear_matrix_rows(l_a)
ASSERT (lrow <= N_det_alpha_unique)
call i_H_j_double_spin( tmp_det(1,1), psi_det_alpha_unique(1, lrow), $N_int, hij)
do l=1,N_st
v_t(l,l_a) = v_t(l,l_a) + hij * u_t(l,k_a)
@ -335,17 +366,20 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_0,s_0,u_t,N_st,sze,istart,iend,
! -----------------------------------------------------------------------
k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
ASSERT (k_b <= N_det)
! Loop inside the alpha row to gather all the connected betas
l_b = k_b+1
do i=1,N_det_beta_unique
if (l_b > N_det) exit
lrow = psi_bilinear_matrix_transp_rows(l_b)
if (lrow /= krow) exit
lcol = psi_bilinear_matrix_transp_columns(l_b)
ASSERT (lcol <= N_det_beta_unique)
buffer(1:$N_int,i) = psi_det_beta_unique(1:$N_int, lcol)
idx(i) = l_b
l_b = l_b+1
if (l_b > N_det) exit
enddo
i = i-1
@ -359,10 +393,15 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_0,s_0,u_t,N_st,sze,istart,iend,
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
do i=1,n_singles_b
l_b = singles_b(i)
ASSERT (l_b <= N_det)
lcol = psi_bilinear_matrix_transp_columns(l_b)
ASSERT (lcol <= N_det_beta_unique)
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol)
call i_H_j_mono_spin( tmp_det, tmp_det2, $N_int, 2, hij)
l_a = psi_bilinear_matrix_transp_order(l_b)
ASSERT (l_a <= N_det)
do l=1,N_st
v_t(l,l_a) = v_t(l,l_a) + hij * u_t(l,k_a)
v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
@ -375,9 +414,15 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_0,s_0,u_t,N_st,sze,istart,iend,
do i=1,n_doubles
l_b = doubles(i)
ASSERT (l_b <= N_det)
lcol = psi_bilinear_matrix_transp_columns(l_b)
ASSERT (lcol <= N_det_beta_unique)
call i_H_j_double_spin( tmp_det(1,2), psi_det_beta_unique(1, lcol), $N_int, hij)
l_a = psi_bilinear_matrix_transp_order(l_b)
ASSERT (l_a <= N_det)
do l=1,N_st
v_t(l,l_a) = v_t(l,l_a) + hij * u_t(l,k_a)
v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
@ -394,7 +439,10 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_0,s_0,u_t,N_st,sze,istart,iend,
! -----------------------------------------------------------------------
krow = psi_bilinear_matrix_rows(k_a)
ASSERT (krow <= N_det_alpha_unique)
kcol = psi_bilinear_matrix_columns(k_a)
ASSERT (kcol <= N_det_beta_unique)
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)

7
src/Determinants/slater_rules.irp.f
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@ -1929,7 +1929,7 @@ subroutine a_operator(iorb,ispin,key,hjj,Nint,na,nb)
ASSERT (Nint > 0)
k = ishft(iorb-1,-bit_kind_shift)+1
ASSERT (k > 0)
ASSERT (k>0)
l = iorb - ishft(k-1,bit_kind_shift)-1
key(k,ispin) = ibclr(key(k,ispin),l)
other_spin = iand(ispin,1)+1
@ -1977,11 +1977,12 @@ subroutine ac_operator(iorb,ispin,key,hjj,Nint,na,nb)
!DIR$ FORCEINLINE
call bitstring_to_list_ab(key, occ, tmp, Nint)
ASSERT (tmp(1) == elec_alpha_num)
ASSERT (tmp(2) == elec_beta_num)
ASSERT (tmp(2) == elec_alpha_num)
k = ishft(iorb-1,-bit_kind_shift)+1
ASSERT (k > 0)
ASSERT (k >0)
l = iorb - ishft(k-1,bit_kind_shift)-1
ASSERT (l >= 0)
key(k,ispin) = ibset(key(k,ispin),l)
other_spin = iand(ispin,1)+1

53
src/Determinants/spindeterminants.irp.f
View File

@ -189,9 +189,7 @@ integer function get_index_in_psi_det_alpha_unique(key,Nint)
enddo
i += 1
if (i > N_det_alpha_unique) then
return
endif
ASSERT (i <= N_det_alpha_unique)
!DIR$ FORCEINLINE
do while (spin_det_search_key(psi_det_alpha_unique(1,i),Nint) == det_ref)
@ -213,6 +211,7 @@ integer function get_index_in_psi_det_alpha_unique(key,Nint)
endif
i += 1
if (i > N_det_alpha_unique) then
ASSERT (get_index_in_psi_det_alpha_unique > 0)
return
endif
@ -270,9 +269,7 @@ integer function get_index_in_psi_det_beta_unique(key,Nint)
enddo
i += 1
if (i > N_det_beta_unique) then
return
endif
ASSERT (i <= N_det_beta_unique)
!DIR$ FORCEINLINE
do while (spin_det_search_key(psi_det_beta_unique(1,i),Nint) == det_ref)
@ -294,6 +291,7 @@ integer function get_index_in_psi_det_beta_unique(key,Nint)
endif
i += 1
if (i > N_det_beta_unique) then
ASSERT (get_index_in_psi_det_beta_unique > 0)
return
endif
@ -413,15 +411,20 @@ BEGIN_PROVIDER [ double precision, psi_bilinear_matrix_values, (N_det,N_states)
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,j,k,l)
do k=1,N_det
i = get_index_in_psi_det_alpha_unique(psi_det(1,1,k),N_int)
ASSERT (i>0)
ASSERT (i<=N_det_alpha_unique)
j = get_index_in_psi_det_beta_unique (psi_det(1,2,k),N_int)
if (i < 1) stop 'i<1'
if (j < 1) stop 'j<1'
ASSERT (j>0)
ASSERT (j<=N_det_alpha_unique)
do l=1,N_states
psi_bilinear_matrix_values(k,l) = psi_coef(k,l)
enddo
psi_bilinear_matrix_rows(k) = i
psi_bilinear_matrix_columns(k) = j
to_sort(k) = int(N_det_alpha_unique,8) * int(j-1,8) + int(i,8)
ASSERT (to_sort(k) > 0_8)
psi_bilinear_matrix_order(k) = k
enddo
!$OMP END PARALLEL DO
@ -432,6 +435,12 @@ BEGIN_PROVIDER [ double precision, psi_bilinear_matrix_values, (N_det,N_states)
call dset_order(psi_bilinear_matrix_values(1,l),psi_bilinear_matrix_order,N_det)
enddo
deallocate(to_sort)
ASSERT (minval(psi_bilinear_matrix_rows) == 1)
ASSERT (minval(psi_bilinear_matrix_columns) == 1)
ASSERT (minval(psi_bilinear_matrix_order) == 1)
ASSERT (maxval(psi_bilinear_matrix_rows) == N_det_alpha_unique)
ASSERT (maxval(psi_bilinear_matrix_columns) == N_det_beta_unique)
ASSERT (maxval(psi_bilinear_matrix_order) == N_det)
END_PROVIDER
@ -447,6 +456,8 @@ BEGIN_PROVIDER [ integer, psi_bilinear_matrix_order_reverse , (N_det) ]
psi_bilinear_matrix_order_reverse(psi_bilinear_matrix_order(k)) = k
enddo
!$OMP END PARALLEL DO
ASSERT (minval(psi_bilinear_matrix_order) == 1)
ASSERT (maxval(psi_bilinear_matrix_order) == N_det)
END_PROVIDER
@ -477,6 +488,8 @@ BEGIN_PROVIDER [ integer, psi_bilinear_matrix_columns_loc, (N_det_beta_unique+1)
endif
enddo
psi_bilinear_matrix_columns_loc(N_det_beta_unique+1) = N_det+1
ASSERT (minval(psi_bilinear_matrix_columns_loc) == 1)
ASSERT (maxval(psi_bilinear_matrix_columns_loc) == N_det+1)
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_bilinear_matrix_transp_values, (N_det,N_states) ]
@ -510,16 +523,17 @@ BEGIN_PROVIDER [ double precision, psi_bilinear_matrix_transp_values, (N_det,N_
!$OMP DO
do k=1,N_det
psi_bilinear_matrix_transp_columns(k) = psi_bilinear_matrix_columns(k)
if (psi_bilinear_matrix_transp_columns(k) < 1) then
stop '(psi_bilinear_matrix_transp_columns(k) < 1)'
endif
ASSERT (psi_bilinear_matrix_transp_columns(k) > 0)
ASSERT (psi_bilinear_matrix_transp_columns(k) <= N_det)
psi_bilinear_matrix_transp_rows (k) = psi_bilinear_matrix_rows (k)
if (psi_bilinear_matrix_transp_rows(k) < 1) then
stop '(psi_bilinear_matrix_transp_rows(k) < 1)'
endif
ASSERT (psi_bilinear_matrix_transp_rows(k) > 0)
ASSERT (psi_bilinear_matrix_transp_rows(k) <= N_det)
i = psi_bilinear_matrix_transp_columns(k)
j = psi_bilinear_matrix_transp_rows (k)
to_sort(k) = int(N_det_beta_unique,8) * int(j-1,8) + int(i,8)
ASSERT (to_sort(k) > 0)
psi_bilinear_matrix_transp_order(k) = k
enddo
!$OMP ENDDO
@ -531,6 +545,12 @@ BEGIN_PROVIDER [ double precision, psi_bilinear_matrix_transp_values, (N_det,N_
call dset_order(psi_bilinear_matrix_transp_values(1,l),psi_bilinear_matrix_transp_order,N_det)
enddo
deallocate(to_sort)
ASSERT (minval(psi_bilinear_matrix_transp_columns) == 1)
ASSERT (minval(psi_bilinear_matrix_transp_rows) == 1)
ASSERT (minval(psi_bilinear_matrix_transp_order) == 1)
ASSERT (maxval(psi_bilinear_matrix_transp_columns) == N_det_beta_unique)
ASSERT (maxval(psi_bilinear_matrix_transp_rows) == N_det_alpha_unique)
ASSERT (maxval(psi_bilinear_matrix_transp_order) == N_det)
END_PROVIDER
BEGIN_PROVIDER [ integer, psi_bilinear_matrix_transp_rows_loc, (N_det_alpha_unique+1) ]
@ -552,6 +572,8 @@ BEGIN_PROVIDER [ integer, psi_bilinear_matrix_transp_rows_loc, (N_det_alpha_uniq
endif
enddo
psi_bilinear_matrix_transp_rows_loc(N_det_alpha_unique+1) = N_det+1
ASSERT (minval(psi_bilinear_matrix_transp_rows_loc) == 1)
ASSERT (maxval(psi_bilinear_matrix_transp_rows_loc) == N_det+1)
END_PROVIDER
BEGIN_PROVIDER [ integer, psi_bilinear_matrix_order_transp_reverse , (N_det) ]
@ -562,11 +584,14 @@ BEGIN_PROVIDER [ integer, psi_bilinear_matrix_order_transp_reverse , (N_det) ]
END_DOC
integer :: k
psi_bilinear_matrix_order_transp_reverse = -1
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(k)
do k=1,N_det
psi_bilinear_matrix_order_transp_reverse(psi_bilinear_matrix_transp_order(k)) = k
enddo
!$OMP END PARALLEL DO
ASSERT (minval(psi_bilinear_matrix_order_transp_reverse) == 1)
ASSERT (maxval(psi_bilinear_matrix_order_transp_reverse) == N_det)
END_PROVIDER