mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
shared memory davidson
This commit is contained in:
Yann Garniron
parent
bca504aebd
commit
02b48aabce
366
src/Davidson/davidson_parallel.irp.f
Normal file
366
src/Davidson/davidson_parallel.irp.f
Normal file
@ -0,0 +1,366 @@
|
||||
|
||||
!brought to you by garniroy inc.
|
||||
|
||||
use bitmasks
|
||||
|
||||
subroutine davidson_process(block, N, idx, vt, st)
|
||||
|
||||
implicit none
|
||||
|
||||
|
||||
integer , intent(in) :: block
|
||||
integer , intent(inout) :: N
|
||||
integer , intent(inout) :: idx(N_det)
|
||||
double precision , intent(inout) :: vt(N_states, N_det)
|
||||
double precision , intent(inout) :: st(N_states, N_det)
|
||||
|
||||
integer :: i, j, sh, sh2, exa, ext, org_i, org_j, istate, ni, endi
|
||||
integer(bit_kind) :: sorted_i(N_int)
|
||||
double precision :: s2, hij
|
||||
|
||||
vt = 0d0
|
||||
st = 0d0
|
||||
|
||||
N = N_det
|
||||
do i=1,N
|
||||
idx(i) = i
|
||||
end do
|
||||
|
||||
sh = block
|
||||
|
||||
do sh2=1,sh
|
||||
exa = 0
|
||||
do ni=1,N_int
|
||||
exa = exa + popcnt(xor(version_(ni,sh,1), version_(ni,sh2,1)))
|
||||
end do
|
||||
if(exa > 2) then
|
||||
cycle
|
||||
end if
|
||||
|
||||
do i=shortcut_(sh,1),shortcut_(sh+1,1)-1
|
||||
org_i = sort_idx_(i,1)
|
||||
if(sh==sh2) then
|
||||
endi = i-1
|
||||
else
|
||||
endi = shortcut_(sh2+1,1)-1
|
||||
end if
|
||||
do ni=1,N_int
|
||||
sorted_i(ni) = sorted_(ni,i,1)
|
||||
enddo
|
||||
|
||||
do j=shortcut_(sh2,1),endi
|
||||
org_j = sort_idx_(j,1)
|
||||
ext = exa
|
||||
do ni=1,N_int
|
||||
ext = ext + popcnt(xor(sorted_i(ni), sorted_(ni,j,1)))
|
||||
end do
|
||||
if(ext <= 4) then
|
||||
call i_h_j (psi_det(1,1,org_j),psi_det(1,1,org_i),n_int,hij)
|
||||
call get_s2(psi_det(1,1,org_j),psi_det(1,1,org_i),n_int,s2)
|
||||
do istate=1,N_states
|
||||
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
|
||||
vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
|
||||
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,org_j)
|
||||
st (istate,org_j) = st (istate,org_j) + s2*ut(istate,org_i)
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
end subroutine
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, shortcut_, (0:N_det+1, 2) ]
|
||||
&BEGIN_PROVIDER [ integer(bit_kind), version_, (N_int, N_det, 2) ]
|
||||
&BEGIN_PROVIDER [ integer(bit_kind), sorted_, (N_int, N_det, 2) ]
|
||||
&BEGIN_PROVIDER [ integer, sort_idx_, (N_det, 2) ]
|
||||
implicit none
|
||||
call sort_dets_ab_v(psi_det, sorted_(1,1,1), sort_idx_(1,1), shortcut_(0,1), version_(1,1,1), n_det, N_int)
|
||||
call sort_dets_ba_v(psi_det, sorted_(1,1,2), sort_idx_(1,2), shortcut_(0,2), version_(1,1,2), n_det, N_int)
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
subroutine davidson_collect(block, N, idx, vt, st , v0, s0)
|
||||
implicit none
|
||||
|
||||
|
||||
integer , intent(in) :: block
|
||||
integer , intent(in) :: N
|
||||
integer , intent(in) :: idx(N)
|
||||
double precision , intent(in) :: vt(N_states, N)
|
||||
double precision , intent(in) :: st(N_states, N)
|
||||
double precision , intent(inout) :: v0(N_det, N_states)
|
||||
double precision , intent(inout) :: s0(N_det, N_states)
|
||||
|
||||
integer :: i
|
||||
|
||||
do i=1,N
|
||||
v0(idx(i), :) += vt(:, i)
|
||||
s0(idx(i), :) += st(:, i)
|
||||
end do
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine davidson_init(zmq_to_qp_run_socket)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
|
||||
integer(ZMQ_PTR), intent(out) :: zmq_to_qp_run_socket ! zmq_to_qp_run_socket
|
||||
|
||||
call new_parallel_job(zmq_to_qp_run_socket,'davidson')
|
||||
end subroutine
|
||||
|
||||
|
||||
|
||||
subroutine davidson_add_task(zmq_to_qp_run_socket, block)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
|
||||
integer(ZMQ_PTR) ,intent(in) :: zmq_to_qp_run_socket
|
||||
integer ,intent(in) :: block
|
||||
character*(512) :: task
|
||||
|
||||
|
||||
write(task,*) block
|
||||
call add_task_to_taskserver(zmq_to_qp_run_socket, task)
|
||||
end subroutine
|
||||
|
||||
|
||||
|
||||
subroutine davidson_slave_inproc(i)
|
||||
implicit none
|
||||
integer, intent(in) :: i
|
||||
|
||||
call davidson_run_slave(1,i)
|
||||
end
|
||||
|
||||
|
||||
subroutine davidson_slave_tcp(i)
|
||||
implicit none
|
||||
integer, intent(in) :: i
|
||||
|
||||
call davidson_run_slave(0,i)
|
||||
end
|
||||
|
||||
|
||||
|
||||
subroutine davidson_run_slave(thread,iproc)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: thread, iproc
|
||||
|
||||
integer :: worker_id, task_id, block
|
||||
character*(512) :: task
|
||||
|
||||
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||
|
||||
integer(ZMQ_PTR), external :: new_zmq_push_socket
|
||||
integer(ZMQ_PTR) :: zmq_socket_push
|
||||
|
||||
|
||||
|
||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||
zmq_socket_push = new_zmq_push_socket(thread)
|
||||
call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
|
||||
if(worker_id == -1) then
|
||||
print *, "WORKER -1"
|
||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||
call end_zmq_push_socket(zmq_socket_push,thread)
|
||||
return
|
||||
end if
|
||||
|
||||
call davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
|
||||
|
||||
call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
|
||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||
call end_zmq_push_socket(zmq_socket_push,thread)
|
||||
end subroutine
|
||||
|
||||
|
||||
|
||||
subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
|
||||
integer(ZMQ_PTR),intent(in) :: zmq_to_qp_run_socket
|
||||
integer(ZMQ_PTR),intent(in) :: zmq_socket_push
|
||||
integer,intent(in) :: worker_id
|
||||
integer :: task_id
|
||||
character*(512) :: task
|
||||
|
||||
|
||||
integer :: block
|
||||
integer :: N
|
||||
integer , allocatable :: idx(:)
|
||||
double precision , allocatable :: vt(:,:)
|
||||
double precision , allocatable :: st(:,:)
|
||||
|
||||
|
||||
allocate(idx(N_det))
|
||||
allocate(vt(N_states, N_det))
|
||||
allocate(st(N_states, N_det))
|
||||
|
||||
do
|
||||
call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task)
|
||||
if(task_id == 0) exit
|
||||
read (task,*) block
|
||||
|
||||
call davidson_process(block,N, idx, vt, st)
|
||||
|
||||
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
|
||||
call davidson_push_results(zmq_socket_push, block, N, idx, vt, st, task_id)
|
||||
end do
|
||||
end subroutine
|
||||
|
||||
|
||||
|
||||
subroutine davidson_push_results(zmq_socket_push, block, N, idx, vt, st, task_id)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
|
||||
integer(ZMQ_PTR) ,intent(in) :: zmq_socket_push
|
||||
integer ,intent(in) :: task_id
|
||||
|
||||
integer ,intent(in) :: block
|
||||
integer ,intent(in) :: N
|
||||
integer ,intent(in) :: idx(N)
|
||||
double precision ,intent(in) :: vt(N_states, N)
|
||||
double precision ,intent(in) :: st(N_states, N)
|
||||
integer :: rc
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, block, 4, ZMQ_SNDMORE)
|
||||
if(rc /= 4) stop "davidson_push_results failed to push block"
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, N, 4, ZMQ_SNDMORE)
|
||||
if(rc /= 4) stop "davidson_push_results failed to push N"
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, idx, 4*N, ZMQ_SNDMORE)
|
||||
if(rc /= 4*N) stop "davidson_push_results failed to push idx"
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, vt, 8*N_states* N, ZMQ_SNDMORE)
|
||||
if(rc /= 8*N_states* N) stop "davidson_push_results failed to push vt"
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, st, 8*N_states* N, ZMQ_SNDMORE)
|
||||
if(rc /= 8*N_states* N) stop "davidson_push_results failed to push st"
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0)
|
||||
if(rc /= 4) stop "davidson_push_results failed to push task_id"
|
||||
end subroutine
|
||||
|
||||
|
||||
|
||||
subroutine davidson_pull_results(zmq_socket_pull, block, N, idx, vt, st, task_id)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
|
||||
integer(ZMQ_PTR) ,intent(in) :: zmq_socket_pull
|
||||
integer ,intent(out) :: task_id
|
||||
integer ,intent(out) :: block
|
||||
integer ,intent(out) :: N
|
||||
integer ,intent(out) :: idx(N_det)
|
||||
double precision ,intent(out) :: vt(N_states, N_det)
|
||||
double precision ,intent(out) :: st(N_states, N_det)
|
||||
|
||||
integer :: rc
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, block, 4, 0)
|
||||
if(rc /= 4) stop "davidson_push_results failed to pull block"
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, N, 4, 0)
|
||||
if(rc /= 4) stop "davidson_push_results failed to pull N"
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, idx, 4*N, 0)
|
||||
if(rc /= 4*N) stop "davidson_push_results failed to pull idx"
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, vt, 8*N_states* N, 0)
|
||||
if(rc /= 8*N_states* N) stop "davidson_push_results failed to pull vt"
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, st, 8*N_states* N, 0)
|
||||
if(rc /= 8*N_states* N) stop "davidson_push_results failed to pull st"
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
|
||||
if(rc /= 4) stop "davidson_pull_results failed to pull task_id"
|
||||
end subroutine
|
||||
|
||||
|
||||
|
||||
subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
||||
|
||||
double precision ,intent(inout) :: v0(N_det, N_states)
|
||||
double precision ,intent(inout) :: s0(N_det, N_states)
|
||||
|
||||
integer :: more, task_id
|
||||
|
||||
|
||||
integer :: block
|
||||
integer :: N
|
||||
integer , allocatable :: idx(:)
|
||||
double precision , allocatable :: vt(:,:)
|
||||
double precision , allocatable :: st(:,:)
|
||||
|
||||
|
||||
allocate(idx(N_det))
|
||||
allocate(vt(N_states, N_det))
|
||||
allocate(st(N_states, N_det))
|
||||
|
||||
more = 1
|
||||
|
||||
do while (more == 1)
|
||||
call davidson_pull_results(zmq_socket_pull, block, N, idx, vt, st, task_id)
|
||||
call davidson_collect(block, N, idx, vt, st , v0, s0)
|
||||
|
||||
call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more)
|
||||
end do
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine davidson_run(zmq_to_qp_run_socket , v0, s0)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
|
||||
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
||||
integer(ZMQ_PTR) :: zmq_collector
|
||||
integer(ZMQ_PTR), external :: new_zmq_pull_socket
|
||||
integer(ZMQ_PTR) :: zmq_socket_pull
|
||||
|
||||
integer :: i
|
||||
integer, external :: omp_get_thread_num
|
||||
|
||||
double precision , intent(inout) :: v0(N_det, N_states)
|
||||
double precision , intent(inout) :: s0(N_det, N_states)
|
||||
|
||||
call zmq_set_running(zmq_to_qp_run_socket)
|
||||
|
||||
zmq_collector = new_zmq_to_qp_run_socket()
|
||||
zmq_socket_pull = new_zmq_pull_socket()
|
||||
i = omp_get_thread_num()
|
||||
|
||||
|
||||
PROVIDE nproc
|
||||
|
||||
!$OMP PARALLEL DEFAULT(shared) private(i) num_threads(nproc+1)
|
||||
i = omp_get_thread_num()
|
||||
if (i==0) then
|
||||
call davidson_collector(zmq_collector, zmq_socket_pull , v0, s0)
|
||||
call end_zmq_to_qp_run_socket(zmq_collector)
|
||||
call end_zmq_pull_socket(zmq_socket_pull)
|
||||
else
|
||||
call davidson_slave_inproc(i)
|
||||
endif
|
||||
!$OMP END PARALLEL
|
||||
call end_parallel_job(zmq_to_qp_run_socket, 'davidson')
|
||||
end subroutine
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
@ -43,7 +43,8 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
|
||||
double precision, intent(in) :: H_jj(n)
|
||||
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
|
||||
double precision :: hij
|
||||
double precision, allocatable :: vt(:,:), ut(:,:)
|
||||
double precision, allocatable :: vt(:,:)
|
||||
! double precision, allocatable :: ut(:,:)
|
||||
integer :: i,j,k,l, jj,ii
|
||||
integer :: i0, j0
|
||||
|
||||
@ -55,9 +56,10 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
|
||||
integer :: N_st_8
|
||||
|
||||
integer, external :: align_double
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut
|
||||
!!!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut
|
||||
|
||||
N_st_8 = align_double(N_st)
|
||||
if(N_st /= N_states) stop "H_u_0_nstates N_st /= N_states"
|
||||
N_st_8 = N_states ! align_double(N_st)
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (Nint == N_int)
|
||||
@ -163,7 +165,7 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
|
||||
v_0(i,istate) += H_jj(i) * u_0(i,istate)
|
||||
enddo
|
||||
enddo
|
||||
deallocate (shortcut, sort_idx, sorted, version, ut)
|
||||
!deallocate (shortcut, sort_idx, sorted, version, ut)
|
||||
end
|
||||
|
||||
BEGIN_PROVIDER [ double precision, psi_energy, (N_states) ]
|
||||
@ -175,11 +177,14 @@ BEGIN_PROVIDER [ double precision, psi_energy, (N_states) ]
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, ut, (N_states, N_det) ]
|
||||
ut = 0d0
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
||||
use bitmasks
|
||||
use f77_zmq
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
|
||||
@ -196,7 +201,8 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
||||
double precision, intent(in) :: H_jj(n), S2_jj(n)
|
||||
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
|
||||
double precision :: hij,s2
|
||||
double precision, allocatable :: vt(:,:), ut(:,:), st(:,:)
|
||||
double precision, allocatable :: vt(:,:), st(:,:)
|
||||
!double precision, allocatable :: ut(:,:)
|
||||
integer :: i,j,k,l, jj,ii
|
||||
integer :: i0, j0
|
||||
|
||||
@ -208,9 +214,12 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
||||
integer :: N_st_8
|
||||
|
||||
integer, external :: align_double
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut
|
||||
!!!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut
|
||||
|
||||
N_st_8 = align_double(N_st)
|
||||
integer(ZMQ_PTR) :: handler
|
||||
|
||||
if(N_st /= N_states .or. sze_8 /= N_det) stop "SPEP"
|
||||
N_st_8 = N_st !! align_double(N_st)
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (Nint == N_int)
|
||||
@ -218,20 +227,27 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
||||
PROVIDE ref_bitmask_energy
|
||||
|
||||
allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
|
||||
allocate(ut(N_st_8,n))
|
||||
!allocate(ut(N_st_8,n))
|
||||
|
||||
v_0 = 0.d0
|
||||
s_0 = 0.d0
|
||||
|
||||
provide ut
|
||||
do i=1,n
|
||||
do istate=1,N_st
|
||||
ut(istate,i) = u_0(i,istate)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
|
||||
call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
|
||||
|
||||
call davidson_init(handler)
|
||||
|
||||
do sh=shortcut(0,1),1,-1
|
||||
call davidson_add_task(handler, sh)
|
||||
enddo
|
||||
|
||||
call davidson_run(handler, v_0, s_0)
|
||||
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
|
||||
!$OMP SHARED(n,keys_tmp,ut,Nint,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8)
|
||||
@ -239,49 +255,49 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
||||
Vt = 0.d0
|
||||
St = 0.d0
|
||||
|
||||
!$OMP DO SCHEDULE(dynamic)
|
||||
do sh=1,shortcut(0,1)
|
||||
do sh2=sh,shortcut(0,1)
|
||||
exa = 0
|
||||
do ni=1,Nint
|
||||
exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
|
||||
end do
|
||||
if(exa > 2) then
|
||||
cycle
|
||||
end if
|
||||
|
||||
do i=shortcut(sh,1),shortcut(sh+1,1)-1
|
||||
org_i = sort_idx(i,1)
|
||||
if(sh==sh2) then
|
||||
endi = i-1
|
||||
else
|
||||
endi = shortcut(sh2+1,1)-1
|
||||
end if
|
||||
do ni=1,Nint
|
||||
sorted_i(ni) = sorted(ni,i,1)
|
||||
enddo
|
||||
|
||||
do j=shortcut(sh2,1),endi
|
||||
org_j = sort_idx(j,1)
|
||||
ext = exa
|
||||
do ni=1,Nint
|
||||
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
|
||||
end do
|
||||
if(ext <= 4) then
|
||||
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
|
||||
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
|
||||
do istate=1,n_st
|
||||
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
|
||||
vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
|
||||
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,org_j)
|
||||
st (istate,org_j) = st (istate,org_j) + s2*ut(istate,org_i)
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
! ! !$OMP DO SCHEDULE(dynamic)
|
||||
! ! do sh=1,shortcut(0,1)
|
||||
! ! do sh2=sh,shortcut(0,1)
|
||||
! ! exa = 0
|
||||
! ! do ni=1,Nint
|
||||
! ! exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
|
||||
! ! end do
|
||||
! ! if(exa > 2) then
|
||||
! ! cycle
|
||||
! ! end if
|
||||
! !
|
||||
! ! do i=shortcut(sh,1),shortcut(sh+1,1)-1
|
||||
! ! org_i = sort_idx(i,1)
|
||||
! ! if(sh==sh2) then
|
||||
! ! endi = i-1
|
||||
! ! else
|
||||
! ! endi = shortcut(sh2+1,1)-1
|
||||
! ! end if
|
||||
! ! do ni=1,Nint
|
||||
! ! sorted_i(ni) = sorted(ni,i,1)
|
||||
! ! enddo
|
||||
! !
|
||||
! ! do j=shortcut(sh2,1),endi
|
||||
! ! org_j = sort_idx(j,1)
|
||||
! ! ext = exa
|
||||
! ! do ni=1,Nint
|
||||
! ! ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
|
||||
! ! end do
|
||||
! ! if(ext <= 4) then
|
||||
! ! call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
|
||||
! ! call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
|
||||
! ! do istate=1,n_st
|
||||
! ! vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
|
||||
! ! vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
|
||||
! ! st (istate,org_i) = st (istate,org_i) + s2*ut(istate,org_j)
|
||||
! ! st (istate,org_j) = st (istate,org_j) + s2*ut(istate,org_i)
|
||||
! ! enddo
|
||||
! ! endif
|
||||
! ! enddo
|
||||
! ! enddo
|
||||
! ! enddo
|
||||
! ! enddo
|
||||
! ! !$OMP END DO NOWAIT
|
||||
|
||||
!$OMP DO SCHEDULE(dynamic)
|
||||
do sh=1,shortcut(0,2)
|
||||
@ -326,6 +342,6 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
||||
s_0(i,istate) = s_0(i,istate) + s2_jj(i)* u_0(i,istate)
|
||||
enddo
|
||||
enddo
|
||||
deallocate (shortcut, sort_idx, sorted, version, ut)
|
||||
deallocate (shortcut, sort_idx, sorted, version)
|
||||
end
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user