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quantum_package
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Merge branch 'master' of github.com:scemama/quantum_package

This commit is contained in:
Anthony Scemama 2017-05-02 16:46:38 +02:00
parent 592f978e62 be00409eaf
commit ff5f7d98c0
8 changed files with 50 additions and 29 deletions
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5
ocaml/Charge.ml
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@ -1,6 +1,6 @@
open Core.Std;;
open Core.Std
type t = float with sexp;;
type t = float with sexp
let of_float x = x
let of_int i = Float.of_int i
@ -14,5 +14,4 @@ let to_string x =
Printf.sprintf "+%f" x
else
Printf.sprintf "%f" x
;;

9
ocaml/Progress_bar.ml
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@ -22,6 +22,11 @@ let update ~cur_value bar =
let increment_end bar =
{ bar with end_value=(bar.end_value +. 1.) ; dirty=false }
let clear bar =
Printf.eprintf " \r%!";
None
let increment_cur bar =
{ bar with cur_value=(bar.cur_value +. 1.) ; dirty=true }
@ -56,7 +61,7 @@ let display_tty bar =
else
Time.Span.of_float 0.
in
Printf.printf "%s : [%s] %4.1f%% | %10s, ~%10s left\r%!"
Printf.eprintf "%s : [%s] %4.1f%% | %10s, ~%10s left\r%!"
bar.title
hashes
percent
@ -83,7 +88,7 @@ let display_file bar =
else
Time.Span.of_float 0.
in
Printf.printf "%5.2f %% in %20s, ~%20s left\n%!"
Printf.eprintf "%5.2f %% in %20s, ~%20s left\n%!"
percent
(Time.Span.to_string running_time)
(Time.Span.to_string stop_time);

2
ocaml/TaskServer.ml
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@ -212,7 +212,7 @@ let end_job msg program_state rep_socket pair_socket =
reply_ok rep_socket;
{ program_state with
state = None ;
progress_bar = None ;
progress_bar = Progress_bar.clear ();
}
in

9
plugins/Full_CI_ZMQ/fci_zmq.irp.f
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@ -128,8 +128,13 @@ program fci_zmq
double precision :: relative_error
relative_error=1.d-3
pt2 = 0.d0
call ZMQ_pt2(pt2,relative_error) ! Stochastic PT2
!call ZMQ_selection(0, pt2) ! Deterministic PT2
if (N_states == 1) then
print *, 'Stochastic PT2'
call ZMQ_pt2(E_CI_before(1), pt2,relative_error) ! Stochastic PT2
else
print *, 'Deterministic PT2'
call ZMQ_selection(0, pt2) ! Deterministic PT2
endif
print *, 'Final step'
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states

2
plugins/Full_CI_ZMQ/pt2_stoch.irp.f
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@ -25,7 +25,7 @@ subroutine run
threshold_selectors = 1.d0
threshold_generators = 1d0
relative_error = 1.d-3
call ZMQ_pt2(pt2, relative_error)
call ZMQ_pt2(E_CI_before, pt2, relative_error)
print *, 'Final step'
print *, 'N_det = ', N_det
print *, 'PT2 = ', pt2

46
plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
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@ -3,7 +3,7 @@ BEGIN_PROVIDER [ integer, fragment_first ]
fragment_first = first_det_of_teeth(1)
END_PROVIDER
subroutine ZMQ_pt2(pt2,relative_error)
subroutine ZMQ_pt2(E, pt2,relative_error)
use f77_zmq
use selection_types
@ -13,7 +13,7 @@ subroutine ZMQ_pt2(pt2,relative_error)
integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_to_qp_run_socket2
type(selection_buffer) :: b
integer, external :: omp_get_thread_num
double precision, intent(in) :: relative_error
double precision, intent(in) :: relative_error, E
double precision, intent(out) :: pt2(N_states)
@ -32,7 +32,7 @@ subroutine ZMQ_pt2(pt2,relative_error)
sum2above = 0d0
Nabove = 0d0
provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral pt2_weight
provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral pt2_weight psi_selectors
!call random_seed()
@ -46,19 +46,19 @@ subroutine ZMQ_pt2(pt2,relative_error)
pt2_detail = 0d0
time0 = omp_get_wtime()
print *, "time - avg - err - n_combs"
generator_per_task = 1
print *, '========== ================ ================'
print *, ' Samples Energy Stat. Error'
print *, '========== ================ ================'
do while(.true.)
call write_time(6)
call new_parallel_job(zmq_to_qp_run_socket,"pt2")
call new_parallel_job(zmq_to_qp_run_socket,'pt2')
call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator))
call create_selection_buffer(1, 1*2, b)
Ncomb=size(comb)
Ncomb=size(comb)/100
call get_carlo_workbatch(computed, comb, Ncomb, tbc)
call write_time(6)
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
@ -100,7 +100,7 @@ subroutine ZMQ_pt2(pt2,relative_error)
!$OMP PRIVATE(i)
i = omp_get_thread_num()
if (i==0) then
call pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, pt2)
call pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, pt2)
else
call pt2_slave_inproc(i)
endif
@ -121,6 +121,7 @@ subroutine ZMQ_pt2(pt2,relative_error)
exit
endif
end do
print *, '========== ================ ================'
deallocate(pt2_detail, comb, computed, tbc)
@ -162,7 +163,7 @@ subroutine pt2_slave_inproc(i)
call run_pt2_slave(1,i,pt2_e0_denominator)
end
subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, pt2)
subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, pt2)
use f77_zmq
use selection_types
use bitmasks
@ -171,7 +172,7 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
integer, intent(in) :: Ncomb
double precision, intent(inout) :: pt2_detail(N_states, N_det_generators)
double precision, intent(in) :: comb(Ncomb), relative_error
double precision, intent(in) :: comb(Ncomb), relative_error, E
logical, intent(inout) :: computed(N_det_generators)
integer, intent(in) :: tbc(0:size_tbc)
double precision, intent(inout) :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
@ -194,11 +195,12 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
integer :: done, Nindex
integer, allocatable :: index(:)
double precision, save :: time0 = -1.d0
double precision :: time, timeLast
double precision :: time, timeLast, Nabove_old
double precision, external :: omp_get_wtime
integer :: tooth, firstTBDcomb, orgTBDcomb
integer, allocatable :: parts_to_get(:)
logical, allocatable :: actually_computed(:)
Nabove_old = -1.d0
allocate(actually_computed(N_det_generators), parts_to_get(N_det_generators), &
pt2_mwen(N_states, N_det_generators) )
@ -228,8 +230,11 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
time0 = omp_get_wtime()
endif
timeLast = time0
call get_first_tooth(actually_computed, tooth)
Nabove_old = Nabove(tooth)
print *, 'N_deterministic = ', first_det_of_teeth(1)-1
! print *, 'N_deterministic = ', first_det_of_teeth(1)-1
pullLoop : do while (more == 1)
call pull_pt2_results(zmq_socket_pull, Nindex, index, pt2_mwen, task_id, ntask)
do i=1,Nindex
@ -257,7 +262,7 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
timeLast = time
do i=1, first_det_of_teeth(1)-1
if(.not.(actually_computed(i))) then
print *, "PT2 : deterministic part not finished"
! print *, "PT2 : deterministic part not finished"
cycle pullLoop
end if
end do
@ -265,7 +270,7 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
double precision :: E0, avg, eqt, prop
call do_carlo(tbc, Ncomb+1-firstTBDcomb, comb(firstTBDcomb), pt2_detail, actually_computed, sumabove, sum2above, Nabove)
firstTBDcomb = int(Nabove(1)) - orgTBDcomb + 1
if(Nabove(1) < 2d0) cycle
if(Nabove(1) < 5d0) cycle
call get_first_tooth(actually_computed, tooth)
done = 0
@ -273,7 +278,7 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
if(actually_computed(i)) done = done + 1
end do
E0 = sum(pt2_detail(1,:first_det_of_teeth(tooth)-1))
E0 = sum(pt2_detail(1,:first_det_of_teeth(tooth)-1))
prop = ((1d0 - dfloat(comb_teeth - tooth + 1) * comb_step) - pt2_cweight(first_det_of_teeth(tooth)-1))
prop = prop * pt2_weight_inv(first_det_of_teeth(tooth))
E0 += pt2_detail(1,first_det_of_teeth(tooth)) * prop
@ -282,9 +287,12 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
time = omp_get_wtime()
if (dabs(eqt/avg) < relative_error) then
pt2(1) = avg
! exit pullLoop
else
print "(4(G22.13), 4(I9))", time - time0, avg, eqt, Nabove(tooth), tooth, first_det_of_teeth(tooth)-1, done, first_det_of_teeth(tooth+1)-first_det_of_teeth(tooth)
! print "(4(G22.13), 4(I9))", time - time0, avg, eqt, Nabove(tooth), tooth, first_det_of_teeth(tooth)-1, done, first_det_of_teeth(tooth+1)-first_det_of_teeth(tooth)
if (Nabove(tooth) > Nabove_old) then
print '(G10.3, X, F16.10, G16.3,A30)', Nabove(tooth), avg+E, eqt, ''
Nabove_old = Nabove(tooth)
endif
endif
end if
end do pullLoop
@ -323,7 +331,7 @@ end function
BEGIN_PROVIDER [ integer, comb_teeth ]
implicit none
comb_teeth = 100
comb_teeth = 50
END_PROVIDER

2
plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f
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@ -37,7 +37,7 @@ subroutine run_wf
do
call wait_for_states(states,zmq_state,2)
call wait_for_states(states,zmq_state,3)
if(trim(zmq_state) == 'Stopped') then

4
src/Utils/sort.irp.f
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@ -359,6 +359,10 @@ BEGIN_TEMPLATE
integer :: err
!DIR$ ATTRIBUTES ALIGN : 128 :: iorder1,iorder2, x2, x1
if (isize < 2) then
return
endif
if (iradix == -1) then ! Sort Positive and negative
allocate(x1(isize),iorder1(isize), x2(isize),iorder2(isize),stat=err)