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Debugged Davidson for large Ndet

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This commit is contained in:
Anthony Scemama 2017-04-16 01:28:35 +02:00
parent fd6af192b2
commit 9d3d843bc7
2 changed files with 152 additions and 64 deletions
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102
src/Davidson/u0Hu0.irp.f
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@ -665,7 +665,7 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
integer, allocatable :: singles_b(:,:)
integer, allocatable :: idx(:), idx0(:)
logical, allocatable :: is_single_a(:)
integer :: maxab, n_singles_max, kcol_prev
integer :: maxab, n_singles_max, kcol_prev, nmax
double precision, allocatable :: u_t(:,:), v_t(:,:), s_t(:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: v_t, s_t, u_t
@ -702,7 +702,7 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
!$OMP singles_alpha_size, sze_8, &
!$OMP idx0, u_t, maxab, v_0, s_0) &
!$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i, &
!$OMP lcol, lrow, is_single_a,l_a, l_b, &
!$OMP lcol, lrow, is_single_a,l_a, l_b, nmax, &
!$OMP buffer, singles, doubles, n_singles, n_doubles, &
!$OMP tmp_det2, hij, sij, idx, l, kcol_prev, v_t, s_t)
@ -756,11 +756,12 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
tmp_det2(1:N_int,2) = psi_det_beta_unique(1:N_int, lcol)
l_a = psi_bilinear_matrix_columns_loc(lcol)
do while (l_a <= k_a)
l_a += 1
enddo
n_doubles=1
! Loop over alpha singles
! -----------------------
do while ( l_a < psi_bilinear_matrix_columns_loc(lcol+1) )
lrow = psi_bilinear_matrix_rows(l_a)
if (.not.is_single_a(lrow)) then
@ -778,8 +779,8 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
call get_s2(tmp_det,tmp_det2,N_int,sij)
do l=1,N_st
v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
s_t(l,k_a) = s_t(l,k_a) + sij * u_t(l,l_a)
v_t(l,l_a) = v_t(l,l_a) + hij * u_t(l,k_a)
s_t(l,k_a) = s_t(l,k_a) + sij * u_t(l,l_a)
s_t(l,l_a) = s_t(l,l_a) + sij * u_t(l,k_a)
enddo
enddo
@ -811,6 +812,10 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
enddo
!$OMP END DO NOWAIT
! Single and double alpha excitations
! ===================================
!$OMP DO SCHEDULE(static,1)
do k_a=1,N_det
@ -828,23 +833,18 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
! Get all single and double alpha excitations
! ===========================================
spindet(1:N_int) = tmp_det(1:N_int,1)
! Loop inside the beta column to gather all the connected alphas
i=1
l_a = k_a
lcol = psi_bilinear_matrix_columns(l_a)
do while (lcol == kcol)
l_a = k_a+1
nmax = min(N_det_alpha_unique, N_det - l_a)
do i=1,nmax
lcol = psi_bilinear_matrix_columns(l_a)
if (lcol /= kcol) exit
lrow = psi_bilinear_matrix_rows(l_a)
buffer(1:N_int,i) = psi_det_alpha_unique(1:N_int, lrow)
idx(i) = l_a
i = i +1
l_a = l_a+1
if (l_a > N_det) exit
lcol = psi_bilinear_matrix_columns(l_a)
enddo
i = i-1
@ -852,7 +852,6 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
buffer, idx, spindet, N_int, i, &
singles, doubles, n_singles, n_doubles )
! Compute Hij for all alpha singles
! ----------------------------------
@ -884,26 +883,38 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
enddo
enddo
end do
!$OMP END DO NOWAIT
! Single and double beta excitations
! ==================================
!$OMP DO SCHEDULE(static,1)
do k_b=1,N_det
! Initial determinant is at k_b in beta-major representation
! -----------------------------------------------------------------------
krow = psi_bilinear_matrix_transp_rows(k_b)
kcol = psi_bilinear_matrix_transp_columns(k_b)
! Get all single and double beta excitations
! ===========================================
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)
spindet(1:N_int) = tmp_det(1:N_int,2)
k_a = psi_bilinear_matrix_transp_order(k_b)
! Loop inside the alpha row to gather all the connected betas
i=1
l_b = k_b
lrow = psi_bilinear_matrix_transp_rows(l_b)
do while (lrow == krow)
l_b = k_b+1
nmax = min(N_det_beta_unique, N_det - l_b)
do i=1,nmax
lrow = psi_bilinear_matrix_transp_rows(l_b)
if (lrow /= krow) exit
lcol = psi_bilinear_matrix_transp_columns(l_b)
buffer(1:N_int,i) = psi_det_beta_unique(1:N_int, lcol)
idx(i) = l_b
i = i +1
l_b = l_b+1
if (l_b > N_det) exit
lrow = psi_bilinear_matrix_transp_rows(l_b)
enddo
i = i-1
@ -943,9 +954,25 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
enddo
enddo
! Diagonal contribution
! ---------------------
end do
!$OMP END DO NOWAIT
! Diagonal contribution
! =====================
!$OMP DO SCHEDULE(static,1)
do k_a=1,N_det
! Initial determinant is at k_a in alpha-major representation
! -----------------------------------------------------------------------
krow = psi_bilinear_matrix_rows(k_a)
kcol = psi_bilinear_matrix_columns(k_a)
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)
double precision, external :: diag_H_mat_elem, diag_S_mat_elem
hij = diag_H_mat_elem(tmp_det,N_int)
@ -956,7 +983,7 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
enddo
end do
!$OMP END DO
!$OMP END DO NOWAIT
!$OMP CRITICAL
do l=1,N_st
@ -986,7 +1013,7 @@ subroutine H_S2_u_0_nstates_test(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze
double precision, allocatable :: vt(:,:)
integer, allocatable :: idx(:)
integer :: i,j, jj
integer :: i,j, jj, l
double precision :: hij
do i=1,n
@ -995,6 +1022,7 @@ subroutine H_S2_u_0_nstates_test(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze
allocate(idx(0:n), vt(N_st,n))
Vt = 0.d0
!$OMP PARALLEL DO DEFAULT(shared) PRIVATE(i,idx,jj,j,degree,exc,phase,hij,l) SCHEDULE(static,1)
do i=2,n
idx(0) = i
call filter_connected(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
@ -1012,11 +1040,19 @@ subroutine H_S2_u_0_nstates_test(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze
! if ((degree == 2).and.(exc(0,1,1)==1)) cycle
! if ((degree > 1)) cycle
! if (exc(0,1,2) /= 0) cycle
! if (exc(0,1,1) == 2) cycle
! if (exc(0,1,2) == 2) cycle
! if ((degree==1).and.(exc(0,1,2) == 1)) cycle
call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
vt (:,i) = vt (:,i) + hij*u_0(j,:)
vt (:,j) = vt (:,j) + hij*u_0(i,:)
do l=1,N_st
!$OMP ATOMIC
vt (l,i) = vt (l,i) + hij*u_0(j,l)
!$OMP ATOMIC
vt (l,j) = vt (l,j) + hij*u_0(i,l)
enddo
enddo
enddo
!$OMP END PARALLEL DO
do i=1,n
v_0(i,:) = v_0(i,:) + vt(:,i)
enddo

114
src/Determinants/spindeterminants.irp.f
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@ -389,8 +389,6 @@ BEGIN_PROVIDER [ double precision, psi_bilinear_matrix_values, (N_det,N_states)
&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_rows , (N_det) ]
&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_columns, (N_det) ]
&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_order , (N_det) ]
&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_order_reverse , (N_det) ]
&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_columns_loc, (N_det_beta_unique+1) ]
use bitmasks
implicit none
BEGIN_DOC
@ -408,7 +406,7 @@ BEGIN_PROVIDER [ double precision, psi_bilinear_matrix_values, (N_det,N_states)
PROVIDE psi_coef_sorted_bit
integer, allocatable :: to_sort(:)
integer*8, allocatable :: to_sort(:)
integer, external :: get_index_in_psi_det_alpha_unique
integer, external :: get_index_in_psi_det_beta_unique
allocate(to_sort(N_det))
@ -421,16 +419,47 @@ BEGIN_PROVIDER [ double precision, psi_bilinear_matrix_values, (N_det,N_states)
enddo
psi_bilinear_matrix_rows(k) = i
psi_bilinear_matrix_columns(k) = j
to_sort(k) = N_det_alpha_unique * (j-1) + i
to_sort(k) = int(N_det_alpha_unique,8) * int(j-1,8) + int(i,8)
psi_bilinear_matrix_order(k) = k
enddo
call isort(to_sort, psi_bilinear_matrix_order, N_det)
call i8sort(to_sort, psi_bilinear_matrix_order, N_det)
call iset_order(psi_bilinear_matrix_rows,psi_bilinear_matrix_order,N_det)
call iset_order(psi_bilinear_matrix_columns,psi_bilinear_matrix_order,N_det)
do l=1,N_states
call dset_order(psi_bilinear_matrix_values(1,l),psi_bilinear_matrix_order,N_det)
enddo
psi_bilinear_matrix_columns_loc(1) = 1
deallocate(to_sort)
END_PROVIDER
BEGIN_PROVIDER [ integer, psi_bilinear_matrix_order_reverse , (N_det) ]
use bitmasks
implicit none
BEGIN_DOC
! Order which allors to go from psi_bilinear_matrix to psi_det
END_DOC
integer :: k
do k=1,N_det
psi_bilinear_matrix_order_reverse(psi_bilinear_matrix_order(k)) = k
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, psi_bilinear_matrix_columns_loc, (N_det_beta_unique+1) ]
use bitmasks
implicit none
BEGIN_DOC
! Sparse coefficient matrix if the wave function is expressed in a bilinear form :
! D_a^t C D_b
!
! Rows are alpha determinants and columns are beta.
!
! Order refers to psi_det
END_DOC
integer :: i,j,k, l
l = psi_bilinear_matrix_columns(1)
psi_bilinear_matrix_columns_loc(l) = 1
do k=2,N_det
if (psi_bilinear_matrix_columns(k) == psi_bilinear_matrix_columns(k-1)) then
cycle
@ -440,35 +469,27 @@ BEGIN_PROVIDER [ double precision, psi_bilinear_matrix_values, (N_det,N_states)
endif
enddo
psi_bilinear_matrix_columns_loc(N_det_beta_unique+1) = N_det+1
do k=1,N_det
psi_bilinear_matrix_order_reverse(psi_bilinear_matrix_order(k)) = k
enddo
deallocate(to_sort)
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_bilinear_matrix_transp_values, (N_det,N_states) ]
&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_transp_rows , (N_det) ]
&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_transp_columns, (N_det) ]
&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_transp_order , (N_det) ]
&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_order_transp_reverse , (N_det) ]
use bitmasks
implicit none
BEGIN_DOC
! Sparse coefficient matrix if the wave function is expressed in a bilinear form :
! D_a^t C D_b
! Transpose of psi_bilinear_matrix
! D_b^t C^t D_a
!
! Rows are Alpha determinants and columns are beta, but the matrix is stored in row major
! format
!
! Order refers to psi_bilinear_matrix
END_DOC
integer :: i,j,k,l
PROVIDE psi_coef_sorted_bit
integer, allocatable :: to_sort(:)
integer*8, allocatable :: to_sort(:)
allocate(to_sort(N_det))
do l=1,N_states
do k=1,N_det
@ -480,19 +501,50 @@ BEGIN_PROVIDER [ double precision, psi_bilinear_matrix_transp_values, (N_det,N_
psi_bilinear_matrix_transp_rows (k) = psi_bilinear_matrix_rows (k)
i = psi_bilinear_matrix_transp_columns(k)
j = psi_bilinear_matrix_transp_rows (k)
to_sort(k) = N_det_beta_unique * (j-1) + i
to_sort(k) = int(N_det_beta_unique,8) * int(j-1,8) + int(i,8)
psi_bilinear_matrix_transp_order(k) = k
enddo
call isort(to_sort, psi_bilinear_matrix_transp_order, N_det)
call i8sort(to_sort, psi_bilinear_matrix_transp_order, N_det)
call iset_order(psi_bilinear_matrix_transp_rows,psi_bilinear_matrix_transp_order,N_det)
call iset_order(psi_bilinear_matrix_transp_columns,psi_bilinear_matrix_transp_order,N_det)
do l=1,N_states
call dset_order(psi_bilinear_matrix_transp_values(1,l),psi_bilinear_matrix_transp_order,N_det)
enddo
deallocate(to_sort)
END_PROVIDER
BEGIN_PROVIDER [ integer, psi_bilinear_matrix_transp_rows_loc, (N_det_alpha_unique+1) ]
use bitmasks
implicit none
BEGIN_DOC
! Location of the columns in the psi_bilinear_matrix
END_DOC
integer :: i,j,k, l
l = psi_bilinear_matrix_transp_rows(1)
psi_bilinear_matrix_transp_rows_loc(l) = 1
do k=2,N_det
if (psi_bilinear_matrix_transp_rows(k) == psi_bilinear_matrix_transp_rows(k-1)) then
cycle
else
l = psi_bilinear_matrix_transp_rows(k)
psi_bilinear_matrix_transp_rows_loc(l) = k
endif
enddo
psi_bilinear_matrix_transp_rows_loc(N_det_beta_unique+1) = N_det+1
END_PROVIDER
BEGIN_PROVIDER [ integer, psi_bilinear_matrix_order_transp_reverse , (N_det) ]
use bitmasks
implicit none
BEGIN_DOC
! Order which allows to go from psi_bilinear_matrix_order_transp to psi_bilinear_matrix
END_DOC
integer :: k
do k=1,N_det
psi_bilinear_matrix_order_transp_reverse(psi_bilinear_matrix_transp_order(k)) = k
enddo
deallocate(to_sort)
END_PROVIDER
@ -641,17 +693,17 @@ subroutine get_all_spin_singles_and_doubles(buffer, idx, spindet, Nint, size_buf
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: xorvec, degree
! select case (Nint)
! case (1)
! call get_all_spin_singles_and_doubles_1(buffer, idx, spindet(1), size_buffer, singles, doubles, n_singles, n_doubles)
! return
! case (2)
! call get_all_spin_singles_and_doubles_2(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
! return
! case (3)
! call get_all_spin_singles_and_doubles_3(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
! return
! end select
select case (Nint)
case (1)
call get_all_spin_singles_and_doubles_1(buffer, idx, spindet(1), size_buffer, singles, doubles, n_singles, n_doubles)
return
case (2)
call get_all_spin_singles_and_doubles_2(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
return
case (3)
call get_all_spin_singles_and_doubles_3(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
return
end select
size_buffer_align = align_double(size_buffer)