LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-11-04 21:24:02 +01:00
Code Issues Releases Wiki Activity
bccad69c77
quantum_package/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
Yann Garniron ba0094f5f8 merge with garniroy
2018-09-04 20:07:15 +02:00

448 lines
13 KiB
Fortran
Raw Blame History

BEGIN_PROVIDER [ integer, pt2_stoch_istate ]
implicit none
BEGIN_DOC
! State for stochatsic PT2
END_DOC
pt2_stoch_istate = 1
END_PROVIDER
BEGIN_PROVIDER [ integer, pt2_N_teeth ]
&BEGIN_PROVIDER [ integer, pt2_minDetInFirstTeeth ]
&BEGIN_PROVIDER [ integer, pt2_n_tasks_max ]
&BEGIN_PROVIDER [ integer, pt2_F, (N_det_generators) ]
implicit none
logical, external :: testTeethBuilding
pt2_F(:) = 1
!pt2_F(:N_det_generators/1000*0+50) = 1
pt2_n_tasks_max = 16 ! N_det_generators/100 + 1
if(N_det_generators < 1024) then
pt2_minDetInFirstTeeth = 1
pt2_N_teeth = 1
else
do pt2_N_teeth=32,1,-1
pt2_minDetInFirstTeeth = min(5, N_det_generators)
if(testTeethBuilding(pt2_minDetInFirstTeeth, pt2_N_teeth)) exit
end do
end if
print *, pt2_N_teeth
END_PROVIDER
logical function testTeethBuilding(minF, N)
implicit none
integer, intent(in) :: minF, N
integer :: n0, i
double precision :: u0, Wt, r
double precision, allocatable :: tilde_w(:), tilde_cW(:)
integer, external :: dress_find_sample
allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators))
tilde_cW(0) = 0d0
do i=1,N_det_generators
tilde_w(i) = psi_coef_generators(i,pt2_stoch_istate)**2
tilde_cW(i) = tilde_cW(i-1) + tilde_w(i)
enddo
tilde_cW(N_det_generators) = 1d0
n0 = 0
do
u0 = tilde_cW(n0)
r = tilde_cW(n0 + minF)
Wt = (1d0 - u0) / dble(N)
if(Wt >= r - u0) then
testTeethBuilding = .true.
return
end if
n0 += 1
if(N_det_generators - n0 < minF * N) then
testTeethBuilding = .false.
return
end if
end do
stop "exited testTeethBuilding"
end function
subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
use f77_zmq
use selection_types
implicit none
character(len=64000) :: task
integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
integer, external :: omp_get_thread_num
double precision, intent(in) :: relative_error, absolute_error, E(N_states)
double precision, intent(out) :: pt2(N_states),error(N_states)
integer :: i, j, k
double precision, external :: omp_get_wtime
double precision :: state_average_weight_save(N_states), w(N_states)
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
if (N_det < max(10,N_states)) then
pt2=0.d0
call ZMQ_selection(0, pt2)
error(:) = 0.d0
else
state_average_weight_save(:) = state_average_weight(:)
do pt2_stoch_istate=1,N_states
state_average_weight(:) = 0.d0
state_average_weight(pt2_stoch_istate) = 1.d0
TOUCH state_average_weight pt2_stoch_istate
provide nproc pt2_F mo_bielec_integrals_in_map mo_mono_elec_integral pt2_w psi_selectors
print *, '========== ================= ================= ================='
print *, ' Samples Energy Stat. Error Seconds '
print *, '========== ================= ================= ================='
call new_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')
integer, external :: zmq_put_psi
integer, external :: zmq_put_N_det_generators
integer, external :: zmq_put_N_det_selectors
integer, external :: zmq_put_dvector
integer, external :: zmq_put_ivector
if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
stop 'Unable to put psi on ZMQ server'
endif
if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then
stop 'Unable to put N_det_generators on ZMQ server'
endif
if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then
stop 'Unable to put N_det_selectors on ZMQ server'
endif
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',pt2_e0_denominator,size(pt2_e0_denominator)) == -1) then
stop 'Unable to put energy on ZMQ server'
endif
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) then
stop 'Unable to put state_average_weight on ZMQ server'
endif
if (zmq_put_ivector(zmq_to_qp_run_socket,1,'pt2_stoch_istate',pt2_stoch_istate,1) == -1) then
stop 'Unable to put pt2_stoch_istate on ZMQ server'
endif
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_selectors',threshold_selectors,1) == -1) then
stop 'Unable to put threshold_selectors on ZMQ server'
endif
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) then
stop 'Unable to put threshold_generators on ZMQ server'
endif
integer, external :: add_task_to_taskserver
do i=1,N_det_generators
do j=1,pt2_F(i) !!!!!!!!!!!!
write(task(1:20),'(I9,1X,I9''|'')') j, pt2_J(i)
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:20))) == -1) then
stop 'Unable to add task to task server'
endif
end do
end do
integer, external :: zmq_set_running
if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
print *, irp_here, ': Failed in zmq_set_running'
endif
integer :: nproc_target
nproc_target = nproc
double precision :: mem
mem = 8.d0 * N_det * (N_int * 2.d0 * 3.d0 + 3.d0 + 5.d0) / (1024.d0**3)
call write_double(6,mem,'Estimated memory/thread (Gb)')
if (qp_max_mem > 0) then
nproc_target = max(1,int(dble(qp_max_mem)/mem))
nproc_target = min(nproc_target,nproc)
endif
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc_target+1) &
!$OMP PRIVATE(i)
i = omp_get_thread_num()
if (i==0) then
call pt2_collector(zmq_socket_pull, E(pt2_stoch_istate),relative_error, absolute_error, w, error)
pt2(pt2_stoch_istate) = w(pt2_stoch_istate)
else
call pt2_slave_inproc(i)
endif
!$OMP END PARALLEL
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')
print *, '========== ================= ================= ================='
enddo
FREE pt2_stoch_istate
state_average_weight(:) = state_average_weight_save(:)
TOUCH state_average_weight
endif
do k=N_det+1,N_states
pt2(k) = 0.d0
enddo
end subroutine
subroutine pt2_slave_inproc(i)
implicit none
integer, intent(in) :: i
call run_pt2_slave(1,i,pt2_e0_denominator)
end
subroutine pt2_collector(zmq_socket_pull, E, relative_error, absolute_error, pt2, error)
use f77_zmq
use selection_types
use bitmasks
implicit none
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
double precision, intent(in) :: relative_error, absolute_error, E
double precision, intent(out) :: pt2(N_states), error(N_states)
double precision, allocatable :: eI(:,:), eI_task(:,:), S(:), S2(:)
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
integer, external :: zmq_delete_tasks
integer, external :: pt2_find_sample
integer :: more, n, i, p, c, t, n_tasks, U
integer, allocatable :: task_id(:)
integer, allocatable :: index(:)
double precision, external :: omp_get_wtime
double precision :: v, x, avg, eqt, E0
double precision :: time, time0
integer, allocatable :: f(:)
logical, allocatable :: d(:)
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
allocate(task_id(pt2_n_tasks_max), index(pt2_n_tasks_max), f(N_det_generators))
allocate(d(N_det_generators+1))
allocate(eI(N_states, N_det_generators), eI_task(N_states, pt2_n_tasks_max))
allocate(S(pt2_N_teeth+1), S2(pt2_N_teeth+1))
S(:) = 0d0
S2(:) = 0d0
n = 1
t = 0
U = 0
eI(:,:) = 0d0
f(:) = pt2_F(:)
d(:) = .false.
n_tasks = 0
E0 = E
more = 1
time0 = omp_get_wtime()
do while (n <= N_det_generators)
if(f(pt2_J(n)) == 0) then
d(pt2_J(n)) = .true.
do while(d(U+1))
U += 1
end do
do while(t <= pt2_N_teeth)
if(U >= pt2_n_0(t+1)) then
t=t+1
E0 = E
do i=pt2_n_0(t),1,-1
E0 += eI(pt2_stoch_istate, i)
end do
else
exit
end if
end do
c = pt2_R(n)
if(c /= 0) then
x = 0d0
do p=pt2_N_teeth, 1, -1
v = pt2_u_0 + pt2_W_T * (pt2_u(c) + dble(p-1))
i = pt2_find_sample(v, pt2_cW)
x += eI(pt2_stoch_istate, i) * pt2_W_T / pt2_w(i)
S(p) += x
S2(p) += x**2
end do
avg = S(t) / dble(c)
eqt = (S2(t) / c) - (S(t)/c)**2
eqt = sqrt(eqt / dble(c-1+1))
pt2(pt2_stoch_istate) = E0-E+avg
error(pt2_stoch_istate) = eqt
time = omp_get_wtime()
if(mod(c,10)==1 .or. n==N_det_generators) print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', c, avg+E0, eqt, time-time0, ''
end if
n += 1
else if(more == 0) then
exit
else
call pull_pt2_results(zmq_socket_pull, index, eI_task, task_id, n_tasks)
if (zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more) == -1) then
stop 'Unable to delete tasks'
endif
do i=1,n_tasks
eI(:, index(i)) += eI_task(:, i)
f(index(i)) -= 1
end do
end if
end do
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
end subroutine
integer function pt2_find_sample(v, w)
implicit none
double precision, intent(in) :: v, w(0:N_det_generators)
integer :: i,l,r
l = 0
r = N_det_generators
do while(r-l > 1)
i = (r+l) / 2
if(w(i) < v) then
l = i
else
r = i
end if
end do
pt2_find_sample = r
end function
BEGIN_PROVIDER[ integer, pt2_J, (N_det_generators)]
&BEGIN_PROVIDER[ double precision, pt2_u, (N_det_generators)]
&BEGIN_PROVIDER[ integer, pt2_R, (N_det_generators)]
implicit none
integer :: N_c, N_j, U, t, i
double precision :: v
logical, allocatable :: d(:)
integer, external :: pt2_find_sample
allocate(d(N_det_generators))
pt2_R(:) = 0
N_c = 0
N_j = pt2_n_0(1)
d(:) = .false.
do i=1,N_j
d(i) = .true.
pt2_J(i) = i
end do
call random_seed(put=(/3211,64,6566,321,65,321,654,65,321,6321,654,65,321,621,654,65,321,65,654,65,321,65/))
call RANDOM_NUMBER(pt2_u)
call RANDOM_NUMBER(pt2_u)
U = 0
do while(N_j < N_det_generators)
!ADD_COMB
N_c += 1
do t=0, pt2_N_teeth-1
v = pt2_u_0 + pt2_W_T * (dble(t) + pt2_u(N_c))
i = pt2_find_sample(v, pt2_cW)
if(.not. d(i)) then
N_j += 1
pt2_J(N_j) = i
d(i) = .true.
end if
end do
pt2_R(N_j) = N_c
!FILL_TOOTH
do while(U < N_det_generators)
U += 1
if(.not. d(U)) then
N_j += 1
pt2_J(N_j) = U
d(U) = .true.
exit;
end if
end do
enddo
if(N_det_generators > 1) then
pt2_R(N_det_generators-1) = 0
pt2_R(N_det_generators) = N_c
end if
END_PROVIDER
BEGIN_PROVIDER [ double precision, pt2_w, (N_det_generators) ]
&BEGIN_PROVIDER [ double precision, pt2_cW, (0:N_det_generators) ]
&BEGIN_PROVIDER [ double precision, pt2_W_T ]
&BEGIN_PROVIDER [ double precision, pt2_u_0 ]
&BEGIN_PROVIDER [ integer, pt2_n_0, (pt2_N_teeth+1) ]
implicit none
integer :: i, t
double precision, allocatable :: tilde_w(:), tilde_cW(:)
double precision :: r, tooth_width
integer, external :: pt2_find_sample
allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators))
tilde_cW(0) = 0d0
do i=1,N_det_generators
tilde_w(i) = psi_coef_generators(i,pt2_stoch_istate)**2
tilde_cW(i) = tilde_cW(i-1) + tilde_w(i)
enddo
pt2_n_0(1) = 0
do
pt2_u_0 = tilde_cW(pt2_n_0(1))
r = tilde_cW(pt2_n_0(1) + pt2_minDetInFirstTeeth)
pt2_W_T = (1d0 - pt2_u_0) / dble(pt2_N_teeth)
if(pt2_W_T >= r - pt2_u_0) then
exit
end if
pt2_n_0(1) += 1
if(N_det_generators - pt2_n_0(1) < pt2_minDetInFirstTeeth * pt2_N_teeth) then
stop "teeth building failed"
end if
end do
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
do t=2, pt2_N_teeth
r = pt2_u_0 + pt2_W_T * dble(t-1)
pt2_n_0(t) = pt2_find_sample(r, tilde_cW)
end do
pt2_n_0(pt2_N_teeth+1) = N_det_generators
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
pt2_w(:pt2_n_0(1)) = tilde_w(:pt2_n_0(1))
do t=1, pt2_N_teeth
tooth_width = tilde_cW(pt2_n_0(t+1)) - tilde_cW(pt2_n_0(t))
do i=pt2_n_0(t)+1, pt2_n_0(t+1)
pt2_w(i) = tilde_w(i) * pt2_W_T / tooth_width
end do
end do
pt2_cW(0) = 0d0
do i=1,N_det_generators
pt2_cW(i) = pt2_cW(i-1) + pt2_w(i)
end do
pt2_n_0(pt2_N_teeth+1) = N_det_generators
END_PROVIDER
Reference in New Issue View Git Blame Copy Permalink