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

Browse Source 
Conflicts:
	ocaml/TaskServer.ml
This commit is contained in:
Anthony Scemama 2018-06-25 14:19:31 +02:00
commit df39a9c6b7
38 changed files with 1539 additions and 414 deletions
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4
configure vendored
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@ -494,9 +494,9 @@ def create_ninja_and_rc(l_installed):
'function qp_prepend_export () {',
'eval "value_1="\${$1}""',
'if [[ -z $value_1 ]] ; then',
' echo "${1}=${2}:"',
' echo "${2}:"',
'else',
' echo "${1}=${2}:${value_1}"',
' echo "${2}:${value_1}"',
'fi',
'}',
'export PYTHONPATH=$(qp_prepend_export "PYTHONPATH" "${QP_EZFIO}/Python":"${QP_PYTHON}")',

2
ocaml/TaskServer.ml
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@ -625,7 +625,7 @@ let get_data msg program_state rep_socket =
let value =
match StringHashtbl.find program_state.data key with
| Some value -> value
| None -> String.make 1 (Char.of_int_exn 0)
| None -> "\000"
in
Message.GetDataReply (Message.GetDataReply_msg.create ~value)
|> Message.to_string_list

46
plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
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@ -293,7 +293,6 @@ subroutine pt2_collector(zmq_socket_pull, E, b, tbc, comb, Ncomb, computed, pt2_
parts_to_get(index(i)) -= 1
if(parts_to_get(index(i)) < 0) then
print *, i, index(i), parts_to_get(index(i))
print *, "PARTS ??"
print *, parts_to_get
stop "PARTS ??"
end if
@ -320,6 +319,11 @@ subroutine pt2_collector(zmq_socket_pull, E, b, tbc, comb, Ncomb, computed, pt2_
end do
integer, external :: zmq_abort
double precision :: E0, avg, prop
call do_carlo(tbc, Ncomb+1-firstTBDcomb, comb(firstTBDcomb), pt2_detail, actually_computed, sumabove, sum2above, Nabove)
firstTBDcomb = int(Nabove(1)) - orgTBDcomb + 1
call get_first_tooth(actually_computed, tooth)
if (firstTBDcomb > Ncomb) then
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
@ -331,12 +335,6 @@ subroutine pt2_collector(zmq_socket_pull, E, b, tbc, comb, Ncomb, computed, pt2_
exit pullLoop
endif
double precision :: E0, avg, 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) < 5d0) cycle
call get_first_tooth(actually_computed, tooth)
E0 = sum(pt2_detail(pt2_stoch_istate,:first_det_of_teeth(tooth)-1))
if (tooth <= comb_teeth) then
prop = ((1d0 - dfloat(comb_teeth - tooth + 1) * comb_step) - pt2_cweight(first_det_of_teeth(tooth)-1))
@ -348,7 +346,7 @@ subroutine pt2_collector(zmq_socket_pull, E, b, tbc, comb, Ncomb, computed, pt2_
eqt = 0.d0
endif
call wall_time(time)
if ( (dabs(eqt/avg) < relative_error) .or. (dabs(eqt) < absolute_error) ) then
if ( ((dabs(eqt/avg) < relative_error) .or. (dabs(eqt) < absolute_error)) .and. Nabove(tooth) >= 10) then
! Termination
pt2(pt2_stoch_istate) = avg
error(pt2_stoch_istate) = eqt
@ -368,12 +366,28 @@ subroutine pt2_collector(zmq_socket_pull, E, b, tbc, comb, Ncomb, computed, pt2_
end if
end do pullLoop
E0 = sum(pt2_detail(pt2_stoch_istate,: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(pt2_stoch_istate,first_det_of_teeth(tooth)) * prop
pt2(pt2_stoch_istate) = E0 + (sumabove(tooth) / Nabove(tooth))
if(tooth == comb_teeth+1) then
pt2(pt2_stoch_istate) = sum(pt2_detail(pt2_stoch_istate,:))
error(pt2_stoch_istate) = 0d0
else
E0 = sum(pt2_detail(pt2_stoch_istate,: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(pt2_stoch_istate,first_det_of_teeth(tooth)) * prop
pt2(pt2_stoch_istate) = E0 + (sumabove(tooth) / Nabove(tooth))
error(pt2_stoch_istate) = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2))
end if
!=======
!
! E0 = sum(pt2_detail(pt2_stoch_istate,: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(pt2_stoch_istate,first_det_of_teeth(tooth)) * prop
! pt2(pt2_stoch_istate) = E0 + (sumabove(tooth) / Nabove(tooth))
!
!>>>>>>> master
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
call sort_selection_buffer(b)
end subroutine
@ -422,7 +436,7 @@ subroutine get_first_tooth(computed, first_teeth)
integer, intent(out) :: first_teeth
integer :: i, first_det
first_det = 1
first_det = N_det_generators+1+1
first_teeth = 1
do i=first_det_of_comb, N_det_generators
if(.not.(computed(i))) then
@ -431,7 +445,7 @@ subroutine get_first_tooth(computed, first_teeth)
end if
end do
do i=comb_teeth, 1, -1
do i=comb_teeth+1, 1, -1
if(first_det_of_teeth(i) < first_det) then
first_teeth = i
exit
@ -570,7 +584,7 @@ END_PROVIDER
comb_step = 1d0/dfloat(comb_teeth)
first_det_of_comb = 1
do i=1,N_det_generators
if(pt2_weight(i)/norm_left < .25d0*comb_step) then
if(pt2_weight(i)/norm_left < .5d0*comb_step) then
first_det_of_comb = i
exit
end if

19
plugins/Full_CI_ZMQ/run_pt2_slave.irp.f
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@ -25,12 +25,6 @@ subroutine run_pt2_slave(thread,iproc,energy)
integer :: n_tasks, k, n_tasks_max
integer, allocatable :: i_generator(:), subset(:)
!if (mpi_master) then
! do i=1,N_det_generators
! print '(I6,X,100(I10,X))' ,i, psi_det_generators(:,:,i)
! enddo
!endif
n_tasks_max = N_det_generators/100+1
allocate(task_id(n_tasks_max), task(n_tasks_max))
allocate(pt2(N_states,n_tasks_max), i_generator(n_tasks_max), subset(n_tasks_max))
@ -67,23 +61,24 @@ subroutine run_pt2_slave(thread,iproc,energy)
read (task(k),*) subset(k), i_generator(k)
enddo
double precision :: time0, time1
call wall_time(time0)
! double precision :: time0, time1
! call wall_time(time0)
do k=1,n_tasks
pt2(:,k) = 0.d0
buf%cur = 0
call select_connected(i_generator(k),energy,pt2(1,k),buf,subset(k))
enddo
call wall_time(time1)
! call wall_time(time1)
!
integer, external :: tasks_done_to_taskserver
if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then
done = .true.
endif
call push_pt2_results(zmq_socket_push, i_generator, pt2, task_id, n_tasks)
! Try to adjust n_tasks around 5 second per job
n_tasks = min(n_tasks,int( 5.d0*dble(n_tasks) / (time1 - time0 + 1.d-9)))+1
! ! Try to adjust n_tasks around 5 second per job
! n_tasks = min(n_tasks,int( 5.d0*dble(n_tasks) / (time1 - time0 + 1.d-9)))+1
n_tasks = n_tasks+1
end do
integer, external :: disconnect_from_taskserver

5
plugins/Full_CI_ZMQ/run_selection_slave.irp.f
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@ -97,8 +97,9 @@ subroutine run_selection_slave_new(thread,iproc,energy)
pt2(:,:) = 0d0
buf%cur = 0
! Try to adjust n_tasks around 5 second per job
n_tasks = min(n_tasks,int( 5.d0 * dble(n_tasks) / (time1 - time0 + 1.d-9)))+1
! ! Try to adjust n_tasks around 5 second per job
! n_tasks = min(n_tasks,int( 5.d0 * dble(n_tasks) / (time1 - time0 + 1.d-9)))+1
n_tasks = n_tasks+1
end do
integer, external :: disconnect_from_taskserver

27
plugins/Full_CI_ZMQ/zmq_selection.irp.f
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@ -60,7 +60,8 @@ subroutine ZMQ_selection(N_in, pt2)
task = ' '
do i= 1, N_det_generators
if (i>ishft(N_det_generators,-2)) then
! /!\ Fragments don't work
! if (i>-ishft(N_det_generators,-2)) then
write(task(ipos:ipos+30),'(I9,1X,I9,1X,I9,''|'')') 0, i, N
ipos += 30
if (ipos > 63970) then
@ -69,18 +70,18 @@ subroutine ZMQ_selection(N_in, pt2)
endif
ipos=1
endif
else
do j=1,fragment_count
write(task(ipos:ipos+30),'(I9,1X,I9,1X,I9,''|'')') j, i, N
ipos += 30
if (ipos > 63970) then
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
stop 'Unable to add task to task server'
endif
ipos=1
endif
end do
endif
! else
! do j=1,fragment_count
! write(task(ipos:ipos+30),'(I9,1X,I9,1X,I9,''|'')') j, i, N
! ipos += 30
! if (ipos > 63970) then
! if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
! stop 'Unable to add task to task server'
! endif
! ipos=1
! endif
! end do
! endif
enddo
if (ipos > 1) then
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then

20
plugins/Generators_CAS/generators.irp.f
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@ -22,6 +22,9 @@ END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ]
&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (psi_det_size,N_states) ]
&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (psi_det_size) ]
implicit none
BEGIN_DOC
! For Single reference wave functions, the generator is the
@ -30,19 +33,36 @@ END_PROVIDER
integer :: i, k, l, m
logical :: good
integer, external :: number_of_holes,number_of_particles
integer, allocatable :: nongen(:)
integer :: inongen
inongen = 0
allocate(nongen(N_det))
m=0
do i=1,N_det
good = ( number_of_holes(psi_det_sorted(1,1,i)) ==0).and.(number_of_particles(psi_det_sorted(1,1,i))==0 )
if (good) then
m = m+1
psi_det_sorted_gen_order(i) = m
do k=1,N_int
psi_det_generators(k,1,m) = psi_det_sorted(k,1,i)
psi_det_generators(k,2,m) = psi_det_sorted(k,2,i)
enddo
psi_coef_generators(m,:) = psi_coef_sorted(i,:)
else
inongen += 1
nongen(inongen) = i
endif
enddo
psi_det_sorted_gen(:,:,:N_det_generators) = psi_det_generators(:,:,:N_det_generators)
psi_coef_sorted_gen(:N_det_generators, :) = psi_coef_generators(:N_det_generators, :)
do i=1,inongen
psi_det_sorted_gen_order(nongen(i)) = N_det_generators+i
psi_det_sorted_gen(:,:,N_det_generators+i) = psi_det_sorted(:,:,nongen(i))
psi_coef_sorted_gen(N_det_generators+i, :) = psi_coef_sorted(nongen(i),:)
end do
END_PROVIDER
BEGIN_PROVIDER [ integer, size_select_max]

18
plugins/Generators_full/generators.irp.f
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@ -13,7 +13,7 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
N_det_generators = N_det
do i=1,N_det
norm = norm + psi_average_norm_contrib_sorted(i)
if (norm > threshold_generators) then
if (norm >= threshold_generators) then
N_det_generators = i
exit
endif
@ -35,6 +35,22 @@ END_PROVIDER
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (psi_det_size,N_states) ]
&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (psi_det_size) ]
implicit none
BEGIN_DOC
! For Single reference wave functions, the generator is the
! Hartree-Fock determinant
END_DOC
integer :: i, k
psi_det_sorted_gen = psi_det_sorted
psi_coef_sorted_gen = psi_coef_sorted
psi_det_sorted_gen_order = psi_det_sorted_order
END_PROVIDER
BEGIN_PROVIDER [integer, degree_max_generators]
implicit none
BEGIN_DOC

2
plugins/Hartree_Fock/diagonalize_fock.irp.f
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@ -1,4 +1,4 @@
BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (ao_num) ]
BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (mo_tot_num) ]
&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_tot_num) ]
implicit none
BEGIN_DOC

2
plugins/Hartree_Fock/localize_mos.irp.f
View File

@ -21,7 +21,7 @@ program localize_mos
mo_coef(1,1),size(mo_coef,1),1.d-6,rank)
print *, rank
if (elec_alpha_num>elec_alpha_num) then
if (elec_alpha_num>elec_beta_num) then
W = 0.d0
do k=elec_beta_num+1,elec_alpha_num
do j=1,ao_num

4
plugins/Psiref_Utils/psi_ref_utils.irp.f
View File

@ -9,7 +9,7 @@ use bitmasks
! function.
END_DOC
call sort_dets_by_det_search_key(N_det_ref, psi_ref, psi_ref_coef, &
psi_ref_sorted_bit, psi_ref_coef_sorted_bit)
psi_ref_sorted_bit, psi_ref_coef_sorted_bit, N_states)
END_PROVIDER
@ -152,7 +152,7 @@ END_PROVIDER
! function.
END_DOC
call sort_dets_by_det_search_key(N_det_ref, psi_non_ref, psi_non_ref_coef, &
psi_non_ref_sorted_bit, psi_non_ref_coef_sorted_bit)
psi_non_ref_sorted_bit, psi_non_ref_coef_sorted_bit, N_states)
END_PROVIDER

4
plugins/QMC/qp_convert_qmcpack_to_ezfio.py
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@ -60,7 +60,7 @@ beta = ezfio.get_electrons_elec_beta_num()
print "elec_alpha_num", alpha
print "elec_beta_num", beta
print "elec_tot_num", alpha + beta
print "spin_multiplicity", 2 * (alpha - beta) + 1
print "spin_multiplicity", (alpha - beta) + 1
l_label = ezfio.get_nuclei_nucl_label()
l_charge = ezfio.get_nuclei_nucl_charge()
@ -133,7 +133,7 @@ d_gms_order ={ 0:["s"],
1:[ "x", "y", "z" ],
2:[ "xx", "yy", "zz", "xy", "xz", "yz" ],
3:[ "xxx", "yyy", "zzz", "xxy", "xxz", "yyx", "yyz", "zzx", "zzy", "xyz"],
4: ["xxxx", "yyyy", "zzzz", "xxxy", "xxxz", "yyyx", "yyyz", "zzzx", "zzzy", "xxyy", "xxzz", "yyzz", "xxyz", "yyxz", "zzxy", "xxxx", "yyyy", "zzzz", "xxxy", "xxxz", "yyyx", "yyyz", "zzzx", "zzzy", "xxyy", "xxzz", "yyzz", "xxyz", "yyxz","zzxy"] }
4:[ "xxxx", "yyyy", "zzzz", "xxxy", "xxxz", "yyyx", "yyyz", "zzzx", "zzzy", "xxyy", "xxzz", "yyzz", "xxyz", "yyxz", "zzxy"] }
def compare_gamess_style(item1, item2):
n1,n2 = map(len,(item1,item2))

2
plugins/dress_zmq/NEEDED_CHILDREN_MODULES
View File

@ -1 +1 @@
Selectors_full Generators_full ZMQ
ZMQ

53
plugins/dress_zmq/alpha_factory.irp.f
View File

@ -20,15 +20,15 @@ subroutine alpha_callback(delta_ij_loc, i_generator, subset,iproc)
end subroutine
BEGIN_PROVIDER [ integer, psi_from_sorted, (N_det) ]
BEGIN_PROVIDER [ integer, psi_from_sorted_gen, (N_det) ]
implicit none
integer :: i,inpsisor
psi_from_sorted = 0
psi_from_sorted_gen = 0
do i=1,N_det
psi_from_sorted(psi_det_sorted_order(i)) = i
inpsisor = psi_det_sorted_order(i)
psi_from_sorted_gen(psi_det_sorted_gen_order(i)) = i
inpsisor = psi_det_sorted_gen_order(i)
if(inpsisor <= 0) stop "idx_non_ref_from_sorted"
end do
END_PROVIDER
@ -85,7 +85,6 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
!hole (k,2) = iand(psi_det_generators(k,2,i_generator), full_ijkl_bitmask(k))
!particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), full_ijkl_bitmask(k))
!particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), full_ijkl_bitmask(k))
enddo
integer :: N_holes(2), N_particles(2)
@ -100,10 +99,10 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
allocate (indices(N_det), &
exc_degree(max(N_det_alpha_unique,N_det_beta_unique)))
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
PROVIDE psi_bilinear_matrix_transp_order
!PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
!PROVIDE psi_bilinear_matrix_rows psi_det_sorted_gen_order psi_bilinear_matrix_order
!PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
!PROVIDE psi_bilinear_matrix_transp_order
k=1
do i=1,N_det_alpha_unique
@ -118,7 +117,7 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
do l_a=psi_bilinear_matrix_columns_loc(j), psi_bilinear_matrix_columns_loc(j+1)-1
i = psi_bilinear_matrix_rows(l_a)
if (nt + exc_degree(i) <= 4) then
indices(k) = psi_det_sorted_order(psi_bilinear_matrix_order(l_a))
indices(k) = psi_det_sorted_gen_order(psi_bilinear_matrix_order(l_a))
k=k+1
endif
enddo
@ -137,7 +136,7 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
i = psi_bilinear_matrix_transp_columns(l_a)
if (exc_degree(i) < 3) cycle
if (nt + exc_degree(i) <= 4) then
indices(k) = psi_det_sorted_order( &
indices(k) = psi_det_sorted_gen_order( &
psi_bilinear_matrix_order( &
psi_bilinear_matrix_transp_order(l_a)))
k=k+1
@ -161,15 +160,15 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
negMask(i,1) = not(psi_det_generators(i,1,i_generator))
negMask(i,2) = not(psi_det_generators(i,2,i_generator))
end do
if(psi_det_generators(1,1,i_generator) /= psi_det_sorted(1,1,i_generator)) stop "gen <> sorted"
if(psi_det_generators(1,1,i_generator) /= psi_det_sorted_gen(1,1,i_generator)) stop "gen <> sorted"
do k=1,nmax
i = indices(k)
mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,i))
mobMask(1,2) = iand(negMask(1,2), psi_det_sorted(1,2,i))
mobMask(1,1) = iand(negMask(1,1), psi_det_sorted_gen(1,1,i))
mobMask(1,2) = iand(negMask(1,2), psi_det_sorted_gen(1,2,i))
nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
do j=2,N_int
mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i))
mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i))
mobMask(j,1) = iand(negMask(j,1), psi_det_sorted_gen(j,1,i))
mobMask(j,2) = iand(negMask(j,2), psi_det_sorted_gen(j,2,i))
nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
end do
@ -178,8 +177,8 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
preinteresting(0) += 1
preinteresting(preinteresting(0)) = i
do j=1,N_int
preinteresting_det(j,1,preinteresting(0)) = psi_det_sorted(j,1,i)
preinteresting_det(j,2,preinteresting(0)) = psi_det_sorted(j,2,i)
preinteresting_det(j,1,preinteresting(0)) = psi_det_sorted_gen(j,1,i)
preinteresting_det(j,2,preinteresting(0)) = psi_det_sorted_gen(j,2,i)
enddo
else if(nt <= 2) then
prefullinteresting(0) += 1
@ -288,13 +287,13 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
do ii=1,prefullinteresting(0)
i = prefullinteresting(ii)
nt = 0
mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,i))
mobMask(1,2) = iand(negMask(1,2), psi_det_sorted(1,2,i))
mobMask(1,1) = iand(negMask(1,1), psi_det_sorted_gen(1,1,i))
mobMask(1,2) = iand(negMask(1,2), psi_det_sorted_gen(1,2,i))
nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
if (nt > 2) cycle
do j=N_int,2,-1
mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i))
mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i))
mobMask(j,1) = iand(negMask(j,1), psi_det_sorted_gen(j,1,i))
mobMask(j,2) = iand(negMask(j,2), psi_det_sorted_gen(j,2,i))
nt = nt+ popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
if (nt > 2) exit
end do
@ -302,11 +301,11 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
if(nt <= 2) then
fullinteresting(0) += 1
fullinteresting(fullinteresting(0)) = i
fullminilist(1,1,fullinteresting(0)) = psi_det_sorted(1,1,i)
fullminilist(1,2,fullinteresting(0)) = psi_det_sorted(1,2,i)
fullminilist(1,1,fullinteresting(0)) = psi_det_sorted_gen(1,1,i)
fullminilist(1,2,fullinteresting(0)) = psi_det_sorted_gen(1,2,i)
do j=2,N_int
fullminilist(j,1,fullinteresting(0)) = psi_det_sorted(j,1,i)
fullminilist(j,2,fullinteresting(0)) = psi_det_sorted(j,2,i)
fullminilist(j,1,fullinteresting(0)) = psi_det_sorted_gen(j,1,i)
fullminilist(j,2,fullinteresting(0)) = psi_det_sorted_gen(j,2,i)
enddo
end if
end do
@ -391,7 +390,7 @@ subroutine alpha_callback_mask(delta_ij_loc, i_gen, sp, mask, bannedOrb, banned,
allocate(abuf(siz), labuf(N_det), putten(N_det), det_minilist(N_int, 2, N_det))
do i=1,siz
abuf(i) = psi_from_sorted(rabuf(i))
abuf(i) = psi_from_sorted_gen(rabuf(i))
end do
putten = .false.

27
plugins/dress_zmq/dress_general.irp.f
View File

@ -10,11 +10,10 @@ subroutine run_dressing(N_st,energy)
integer :: iteration
integer :: n_it_dress_max
double precision :: thresh_dress
double precision :: thresh_dress, dummy
thresh_dress = thresh_dressed_ci
n_it_dress_max = n_it_max_dressed_ci
if(n_it_dress_max == 1) then
do j=1,N_states
do i=1,N_det
@ -30,13 +29,23 @@ subroutine run_dressing(N_st,energy)
delta_E = 1.d0
iteration = 0
do iteration=1,n_it_dress_max
N_det_delta_ij = N_det
touch N_det_delta_ij
print *, '==============================================='
print *, 'Iteration', iteration, '/', n_it_dress_max
print *, '==============================================='
print *, ''
E_old = sum(psi_energy(:))
print *, 'Variational energy <Psi|H|Psi>'
do i=1,N_st
call write_double(6,ci_energy_dressed(i),"Energy")
print *, i, psi_energy(i)+nuclear_repulsion
enddo
!print *, "DELTA IJ", delta_ij(1,1,1)
PROVIDE delta_ij_tmp
if(.true.) call delta_ij_done()
print *, 'Dressed energy <Psi|H+Delta|Psi>'
do i=1,N_st
print *, i, ci_energy_dressed(i)
enddo
call diagonalize_ci_dressed
E_new = sum(psi_energy(:))
@ -52,8 +61,16 @@ subroutine run_dressing(N_st,energy)
exit
endif
enddo
call write_double(6,ci_energy_dressed(1),"Final energy")
print *, 'Variational energy <Psi|H|Psi>'
do i=1,N_st
print *, i, psi_energy(i)+nuclear_repulsion
enddo
print *, 'Dressed energy <Psi|H+Delta|Psi>'
do i=1,N_st
print *, i, ci_energy_dressed(i)+nuclear_repulsion
enddo
endif
energy(1:N_st) = ci_energy_dressed(1:N_st)
if(.true.) energy(1:N_st) = 0d0 ! ci_energy_dressed(1:N_st)
end

49
plugins/dress_zmq/dress_slave.irp.f
View File

@ -6,6 +6,10 @@ subroutine dress_slave
read_wf = .False.
distributed_davidson = .False.
SOFT_TOUCH read_wf distributed_davidson
threshold_selectors = 1.d0
threshold_generators = 1d0
call provide_everything
call switch_qp_run_to_master
call run_wf
@ -24,6 +28,11 @@ subroutine run_wf
double precision :: energy(N_states_diag)
character*(64) :: states(1)
integer :: rc, i
integer, external :: zmq_get_dvector, zmq_get_N_det_generators
integer, external :: zmq_get_psi, zmq_get_N_det_selectors
integer, external :: zmq_get_N_states_diag
double precision :: tmp
call provide_everything
@ -33,34 +42,36 @@ subroutine run_wf
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
do
call wait_for_states(states,zmq_state,1)
if(trim(zmq_state) == 'Stopped') then
if(zmq_state(:7) == 'Stopped') then
exit
else if (trim(zmq_state) == 'dress') then
! Selection
else if (zmq_state(:5) == 'dress') then
! Dress
! ---------
print *, 'dress'
call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
!call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle
!TOUCH psi_det
if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle
if (zmq_get_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) cycle
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'dress_stoch_istate',tmp,1) == -1) cycle
dress_stoch_istate = int(tmp)
psi_energy(1:N_states) = energy(1:N_states)
TOUCH psi_energy dress_stoch_istate state_average_weight
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_gen_order psi_bilinear_matrix_order
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
PROVIDE psi_bilinear_matrix_transp_order
!$OMP PARALLEL PRIVATE(i)
i = omp_get_thread_num()
call dress_slave_tcp(i, energy)
!$OMP END PARALLEL
print *, 'dress done'
!!$OMP PARALLEL PRIVATE(i)
!i = omp_get_thread_num()
! call dress_slave_tcp(i+1, energy)
call dress_slave_tcp(0, energy)
!!$OMP END PARALLEL
endif
end do
end
@ -70,6 +81,6 @@ subroutine dress_slave_tcp(i,energy)
integer, intent(in) :: i
logical :: lstop
lstop = .False.
call run_dress_slave(0,i,energy,lstop)
call run_dress_slave(0,i,energy)
end

435
plugins/dress_zmq/dress_stoch_routines.irp.f
View File

@ -4,13 +4,14 @@ BEGIN_PROVIDER [ integer, fragment_first ]
END_PROVIDER
subroutine ZMQ_dress(E, dress, delta_out, delta_s2_out, relative_error)
subroutine ZMQ_dress(E, dress, delta_out, delta_s2_out, relative_error, lndet)
use f77_zmq
implicit none
integer, intent(in) :: lndet
character(len=64000) :: task
character(len=3200) :: temp
integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
integer, external :: omp_get_thread_num
double precision, intent(in) :: E(N_states), relative_error
@ -27,9 +28,9 @@ subroutine ZMQ_dress(E, dress, delta_out, delta_s2_out, relative_error)
double precision :: time
integer, external :: add_task_to_taskserver
double precision :: state_average_weight_save(N_states)
allocate(delta(N_states,N_det), delta_s2(N_det,N_states))
task(:) = CHAR(0)
temp(:) = CHAR(0)
allocate(delta(N_states,N_det), delta_s2(N_states, N_det))
state_average_weight_save(:) = state_average_weight(:)
do dress_stoch_istate=1,N_states
SOFT_TOUCH dress_stoch_istate
@ -37,14 +38,14 @@ subroutine ZMQ_dress(E, dress, delta_out, delta_s2_out, relative_error)
state_average_weight(dress_stoch_istate) = 1.d0
TOUCH state_average_weight
!provide psi_coef_generators
provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral dress_weight psi_selectors
!print *, dress_e0_denominator
print *, '========== ================= ================= ================='
print *, ' Samples Energy Stat. Error Seconds '
print *, '========== ================= ================= ================='
call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull, 'dress')
integer, external :: zmq_put_psi
@ -52,6 +53,7 @@ subroutine ZMQ_dress(E, dress, delta_out, delta_s2_out, relative_error)
integer, external :: zmq_put_N_det_selectors
integer, external :: zmq_put_dvector
integer, external :: zmq_set_running
if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
stop 'Unable to put psi on ZMQ server'
endif
@ -64,55 +66,87 @@ subroutine ZMQ_dress(E, dress, delta_out, delta_s2_out, relative_error)
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',dress_e0_denominator,size(dress_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_dvector(zmq_to_qp_run_socket,1,"dress_stoch_istate",real(dress_stoch_istate,8),1) == -1) then
stop 'Unable to put dress_stoch_istate on ZMQ server'
endif
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
integer :: ipos
integer :: ipos, sz
integer :: block(1), block_i, cur_tooth_reduce, ntas
logical :: flushme
block = 0
block_i = 0
cur_tooth_reduce = 0
ipos=1
do i=1,N_dress_jobs
if(dress_jobs(i) > fragment_first) then
write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') 0, dress_jobs(i)
ipos += 20
if (ipos > 63980) then
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
stop 'Unable to add task to task server'
endif
ntas = 0
do i=1,N_dress_jobs+1
flushme = (i==N_dress_jobs+1 .or. block_i == size(block) .or. block_i >=cur_tooth_reduce )
if(.not. flushme) flushme = (tooth_reduce(dress_jobs(i)) == 0 .or. tooth_reduce(dress_jobs(i)) /= cur_tooth_reduce)
ipos=1
endif
else
do j=1,fragment_count
write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') j, dress_jobs(i)
ipos += 20
if (ipos > 63980) then
if(flushme .and. block_i > 0) then
if(block(1) > fragment_first) then
ntas += 1
write(temp, '(I9,1X,60(I9,1X))') 0, block(:block_i)
sz = len(trim(temp))+1
temp(sz:sz) = '|'
!write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') 0, dress_jobs(i)
write(task(ipos:ipos+sz), *) temp(:sz)
!ipos += 20
ipos += sz+1
if (ipos > 63000 .or. i==N_dress_jobs+1) then
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
stop 'Unable to add task to task server'
endif
ipos=1
endif
end do
else
if(block_i /= 1) stop "reduced fragmented dets"
do j=1,fragment_count
ntas += 1
write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') j, block(1)
ipos += 20
if (ipos > 63000 .or. i==N_dress_jobs+1) then
ntas += 1
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
stop 'Unable to add task to task server'
endif
ipos=1
endif
end do
end if
block_i = 0
block = 0
end if
if(i /= N_dress_jobs+1) then
cur_tooth_reduce = tooth_reduce(dress_jobs(i))
block_i += 1
block(block_i) = dress_jobs(i)
end if
end do
if (ipos > 1) then
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
stop 'Unable to add task to task server'
endif
endif
if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
print *, irp_here, ': Failed in zmq_set_running'
endif
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc+1) &
call omp_set_nested(.true.)
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(2) &
!$OMP PRIVATE(i)
i = omp_get_thread_num()
if (i==0) then
call dress_collector(zmq_socket_pull,E, relative_error, delta, delta_s2, dress,&
dress_stoch_istate)
dress_stoch_istate)
else
call dress_slave_inproc(i)
endif
!$OMP END PARALLEL
call omp_set_nested(.false.)
delta_out(dress_stoch_istate,1:N_det) = delta(dress_stoch_istate,1:N_det)
delta_s2_out(dress_stoch_istate,1:N_det) = delta_s2_out(dress_stoch_istate,1:N_det)
delta_s2_out(dress_stoch_istate,1:N_det) = delta_s2(dress_stoch_istate,1:N_det)
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'dress')
print *, '========== ================= ================= ================='
@ -140,7 +174,6 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
implicit none
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
integer, intent(in) :: istate
@ -150,7 +183,7 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
double precision, intent(out) :: delta(N_states, N_det)
double precision, intent(out) :: delta_s2(N_states, N_det)
double precision, allocatable :: delta_loc(:,:,:), delta_det(:,:,:,:)
double precision, allocatable :: delta_loc(:,:,:)
double precision, allocatable :: dress_detail(:,:)
double precision :: dress_mwen(N_states)
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
@ -162,127 +195,93 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
integer :: i, j, k, i_state, N
integer :: task_id, ind
double precision, save :: time0 = -1.d0
double precision :: time, timeLast, old_tooth
double precision :: time
double precision, external :: omp_get_wtime
integer :: cur_cp, old_cur_cp
integer, allocatable :: parts_to_get(:)
logical, allocatable :: actually_computed(:)
integer :: total_computed
integer :: cur_cp, last_cp
integer :: delta_loc_cur, is, N_buf(3)
integer, allocatable :: int_buf(:), agreg_for_cp(:)
double precision, allocatable :: double_buf(:)
integer(bit_kind), allocatable :: det_buf(:,:,:)
integer, external :: zmq_delete_tasks
last_cp = 10000000
allocate(agreg_for_cp(N_cp))
agreg_for_cp = 0
allocate(int_buf(N_dress_int_buffer), double_buf(N_dress_double_buffer), det_buf(N_int,2,N_dress_det_buffer))
delta_loc_cur = 1
delta = 0d0
delta_s2 = 0d0
allocate(delta_det(N_states, N_det, 0:comb_teeth+1, 2))
allocate(cp(N_states, N_det, N_cp, 2), dress_detail(N_states, N_det))
allocate(delta_loc(N_states, N_det, 2))
dress_detail = 0d0
delta_det = 0d0
dress_detail = -1000d0
cp = 0d0
total_computed = 0
character*(512) :: task
allocate(actually_computed(N_det_generators), parts_to_get(N_det_generators))
dress_mwen =0.d0
parts_to_get(:) = 1
if(fragment_first > 0) then
do i=1,fragment_first
parts_to_get(i) = fragment_count
enddo
endif
actually_computed = .false.
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
more = 1
if (time0 < 0.d0) then
call wall_time(time0)
endif
timeLast = time0
cur_cp = 0
old_cur_cp = 0
logical :: loop
logical :: loop, floop
floop = .true.
loop = .true.
pullLoop : do while (loop)
call pull_dress_results(zmq_socket_pull, ind, delta_loc, task_id)
dress_mwen(:) = 0d0
!!!!! A VERIFIER !!!!!
do i_state=1,N_states
do i=1, N_det
dress_mwen(i_state) += delta_loc(i_state, i, 1) * psi_coef(i, i_state)
end do
end do
dress_detail(:, ind) += dress_mwen(:)
do j=1,N_cp !! optimizable
if(cps(ind, j) > 0d0) then
if(tooth_of_det(ind) < cp_first_tooth(j)) stop "coef on supposedely deterministic det"
double precision :: fac
integer :: toothMwen
logical :: fracted
fac = cps(ind, j) / cps_N(j) * dress_weight_inv(ind) * comb_step
cp(1:N_states,1:N_det,j,1) += delta_loc(1:N_states,1:N_det,1) * fac
cp(1:N_states,1:N_det,j,2) += delta_loc(1:N_states,1:N_det,2) * fac
end if
end do
toothMwen = tooth_of_det(ind)
fracted = (toothMwen /= 0)
if(fracted) fracted = (ind == first_det_of_teeth(toothMwen))
if(fracted) then
delta_det(1:N_states,1:N_det,toothMwen-1, 1) = delta_det(1:N_states,1:N_det,toothMwen-1, 1) + delta_loc(1:N_states,1:N_det,1) * (1d0-fractage(toothMwen))
delta_det(1:N_states,1:N_det,toothMwen-1, 2) = delta_det(1:N_states,1:N_det,toothMwen-1, 2) + delta_loc(1:N_states,1:N_det,2) * (1d0-fractage(toothMwen))
delta_det(1:N_states,1:N_det,toothMwen , 1) = delta_det(1:N_states,1:N_det,toothMwen , 1) + delta_loc(1:N_states,1:N_det,1) * (fractage(toothMwen))
delta_det(1:N_states,1:N_det,toothMwen , 2) = delta_det(1:N_states,1:N_det,toothMwen , 2) + delta_loc(1:N_states,1:N_det,2) * (fractage(toothMwen))
else
delta_det(1:N_states,1:N_det,toothMwen , 1) = delta_det(1:N_states,1:N_det,toothMwen , 1) + delta_loc(1:N_states,1:N_det,1)
delta_det(1:N_states,1:N_det,toothMwen , 2) = delta_det(1:N_states,1:N_det,toothMwen , 2) + delta_loc(1:N_states,1:N_det,2)
call pull_dress_results(zmq_socket_pull, ind, cur_cp, delta_loc, int_buf, double_buf, det_buf, N_buf, task_id, dress_mwen)
if(floop) then
call wall_time(time)
time0 = time
floop = .false.
end if
if(cur_cp == -1 .and. ind == N_det_generators) then
call wall_time(time)
end if
parts_to_get(ind) -= 1
if(parts_to_get(ind) == 0) then
actually_computed(ind) = .true.
total_computed += 1
end if
integer, external :: zmq_delete_tasks
if (zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,1,more) == -1) then
if(cur_cp == -1) then
call dress_pulled(ind, int_buf, double_buf, det_buf, N_buf)
if (zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,1,more) == -1) then
stop 'Unable to delete tasks'
endif
if(more == 0) loop = .false.
time = omp_get_wtime()
if((time - timeLast > 2d0) .or. (.not. loop)) then
timeLast = time
cur_cp = N_cp
do i=1,N_det_generators
if(.not. actually_computed(dress_jobs(i))) then
if(i /= 1) then
cur_cp = done_cp_at(i-1)
else
cur_cp = 0
end if
exit
end if
endif
if(more == 0) loop = .false. !stop 'loop = .false.' !!!!!!!!!!!!!!!!
dress_detail(:, ind) = dress_mwen(:)
!print *, "DETAIL", ind, dress_mwen
else if(cur_cp > 0) then
if(ind == 0) cycle
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i)
do i=1,N_det
cp(:,i,cur_cp,1) += delta_loc(:,i,1)
end do
if(cur_cp == 0) cycle pullLoop
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i)
do i=1,N_det
cp(:,i,cur_cp,2) += delta_loc(:,i,2)
end do
!$OMP END PARALLEL DO
agreg_for_cp(cur_cp) += ind
!print *, agreg_for_cp(cur_cp), ind, needed_by_cp(cur_cp), cur_cp
if(agreg_for_cp(cur_cp) > needed_by_cp(cur_cp)) then
stop "too much results..."
end if
if(agreg_for_cp(cur_cp) /= needed_by_cp(cur_cp)) cycle
call wall_time(time)
last_cp = cur_cp
double precision :: su, su2, eqt, avg, E0, val
integer, external :: zmq_abort
su = 0d0
su2 = 0d0
!$OMP PARALLEL DO DEFAULT(NONE) PRIVATE(i, val) SHARED(comb, dress_detail, &
!$OMP cur_cp,istate,cps_N) REDUCTION(+:su) REDUCTION(+:su2)
do i=1, int(cps_N(cur_cp))
call get_comb_val(comb(i), dress_detail, cur_cp, val, istate)
su += val
su2 += val*val
end do
!$OMP END PARALLEL DO
avg = su / cps_N(cur_cp)
eqt = dsqrt( ((su2 / cps_N(cur_cp)) - avg*avg) / cps_N(cur_cp) )
E0 = sum(dress_detail(istate, :first_det_of_teeth(cp_first_tooth(cur_cp))-1))
@ -290,44 +289,25 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
E0 = E0 + dress_detail(istate, first_det_of_teeth(cp_first_tooth(cur_cp))) * (1d0-fractage(cp_first_tooth(cur_cp)))
end if
call wall_time(time)
if ((dabs(eqt) < relative_error .and. cps_N(cur_cp) >= 30) .or. total_computed == N_det_generators) then
!print '(I2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', avg+E(istate)+E0, eqt, time-time0, ''
print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', cps_N(cur_cp), avg+E0+E(istate), eqt, time-time0, ''
if ((dabs(eqt/(avg+E0+E(istate))) < relative_error .and. cps_N(cur_cp) >= 10)) then
! Termination
print '(2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', avg+E(istate)+E0, eqt, time-time0, ''
print *, "TERMINATE"
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
call sleep(1)
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
print *, irp_here, ': Error in sending abort signal (2)'
endif
endif
else
if (cur_cp > old_cur_cp) then
old_cur_cp = cur_cp
print '(2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', avg+E(istate)+E0, eqt, time-time0, ''
endif
endif
end if
end do pullLoop
if(total_computed == N_det_generators) then
delta (1:N_states,1:N_det) = 0d0
delta_s2(1:N_states,1:N_det) = 0d0
do i=comb_teeth+1,0,-1
delta (1:N_states,1:N_det) = delta (1:N_states,1:N_det) + delta_det(1:N_states,1:N_det,i,1)
delta_s2(1:N_states,1:N_det) = delta_s2(1:N_states,1:N_det) + delta_det(1:N_states,1:N_det,i,2)
end do
else
delta(:,:) = cp(:,:,last_cp,1)
delta_s2(:,:) = cp(:,:,last_cp,2)
delta (1:N_states,1:N_det) = cp(1:N_states,1:N_det,cur_cp,1)
delta_s2(1:N_states,1:N_det) = cp(1:N_states,1:N_det,cur_cp,2)
do i=cp_first_tooth(cur_cp)-1,0,-1
delta (1:N_states,1:N_det) = delta (1:N_states,1:N_det) + delta_det(1:N_states,1:N_det,i,1)
delta_s2(1:N_states,1:N_det) = delta_s2(1:N_states,1:N_det) + delta_det(1:N_states,1:N_det,i,2)
end do
end if
dress(istate) = E(istate)+E0
dress(istate) = E(istate)+E0+avg
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
end subroutine
@ -368,8 +348,8 @@ end function
!
! gen_per_cp : number of generators per checkpoint
END_DOC
comb_teeth = 64
N_cps_max = 256
comb_teeth = min(1+N_det/10,10)
N_cps_max = 16
gen_per_cp = (N_det_generators / N_cps_max) + 1
END_PROVIDER
@ -378,24 +358,50 @@ END_PROVIDER
&BEGIN_PROVIDER [ double precision, cps_N, (N_cps_max) ]
&BEGIN_PROVIDER [ integer, cp_first_tooth, (N_cps_max) ]
&BEGIN_PROVIDER [ integer, done_cp_at, (N_det_generators) ]
&BEGIN_PROVIDER [ integer, done_cp_at_det, (N_det_generators) ]
&BEGIN_PROVIDER [ integer, needed_by_cp, (0:N_cps_max) ]
&BEGIN_PROVIDER [ double precision, cps, (N_det_generators, N_cps_max) ]
&BEGIN_PROVIDER [ integer, N_dress_jobs ]
&BEGIN_PROVIDER [ integer, dress_jobs, (N_det_generators) ]
&BEGIN_PROVIDER [ double precision, comb, (N_det_generators) ]
&BEGIN_PROVIDER [ integer, tooth_reduce, (N_det_generators) ]
implicit none
logical, allocatable :: computed(:)
logical, allocatable :: computed(:), comp_filler(:)
integer :: i, j, last_full, dets(comb_teeth)
integer :: k, l, cur_cp, under_det(comb_teeth+1)
integer, allocatable :: iorder(:), first_cp(:)
integer :: k, l, cur_cp, under_det(comb_teeth+1)
integer :: cp_limit(N_cps_max)
integer, allocatable :: iorder(:), first_cp(:)
integer, allocatable :: filler(:)
integer :: nfiller, lfiller, cfiller
logical :: fracted
integer :: first_suspect
provide psi_coef_generators
first_suspect = 1
allocate(filler(n_det_generators))
allocate(iorder(N_det_generators), first_cp(N_cps_max+1))
allocate(computed(N_det_generators))
allocate(comp_filler(N_det_generators))
first_cp = 1
cps = 0d0
cur_cp = 1
done_cp_at = 0
done_cp_at_det = 0
needed_by_cp = 0
comp_filler = .false.
computed = .false.
cps_N = 1d0
tooth_reduce = 0
integer :: fragsize
fragsize = N_det_generators / ((N_cps_max-1+1)*(N_cps_max-1+2)/2)
do i=1,N_cps_max
cp_limit(i) = fragsize * i * (i+1) / 2
end do
cp_limit(N_cps_max) = N_det*2
N_dress_jobs = first_det_of_comb - 1
do i=1, N_dress_jobs
@ -404,13 +410,18 @@ END_PROVIDER
end do
l=first_det_of_comb
call random_seed(put=(/321,654,65,321,65,321,654,65,321,6321,654,65,321,621,654,65,321,65,654,65,321,65/))
call RANDOM_NUMBER(comb)
lfiller = 1
nfiller = 1
do i=1,N_det_generators
!print *, i, N_dress_jobs
comb(i) = comb(i) * comb_step
!DIR$ FORCEINLINE
call add_comb(comb(i), computed, cps(1, cur_cp), N_dress_jobs, dress_jobs)
if(N_dress_jobs / gen_per_cp > (cur_cp-1) .or. N_dress_jobs == N_det_generators) then
!if(N_dress_jobs / gen_per_cp > (cur_cp-1) .or. N_dress_jobs == N_det_generators) then
if(N_dress_jobs > cp_limit(cur_cp) .or. N_dress_jobs == N_det_generators) then
first_cp(cur_cp+1) = N_dress_jobs
done_cp_at(N_dress_jobs) = cur_cp
cps_N(cur_cp) = dfloat(i)
@ -419,17 +430,69 @@ END_PROVIDER
cur_cp += 1
end if
if (N_dress_jobs == N_det_generators) exit
if (N_dress_jobs == N_det_generators) then
exit
end if
end if
do while (computed(l))
l=l+1
enddo
k=N_dress_jobs+1
dress_jobs(k) = l
computed(l) = .True.
N_dress_jobs = k
!!!!!!!!!!!!!!!!!!!!!!!!
if(.TRUE.) then
do l=first_suspect,N_det_generators
if((.not. computed(l))) then
N_dress_jobs+=1
dress_jobs(N_dress_jobs) = l
computed(l) = .true.
first_suspect = l
exit
end if
end do
if (N_dress_jobs == N_det_generators) exit
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
ELSE
!!!!!!!!!!!!!!!!!!!!!!!!!!!!
do l=first_suspect,N_det_generators
if((.not. computed(l)) .and. (.not. comp_filler(l))) exit
end do
first_suspect = l
if(l > N_det_generators) cycle
cfiller = tooth_of_det(l)-1
if(cfiller > lfiller) then
do j=1,nfiller-1
if(.not. computed(filler(j))) then
k=N_dress_jobs+1
dress_jobs(k) = filler(j)
N_dress_jobs = k
end if
computed(filler(j)) = .true.
end do
nfiller = 2
filler(1) = l
lfiller = cfiller
else
filler(nfiller) = l
nfiller += 1
end if
comp_filler(l) = .True.
end if
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
enddo
do j=1,nfiller-1
if(.not. computed(filler(j)))then
k=N_dress_jobs+1
dress_jobs(k) = filler(j)
N_dress_jobs = k
end if
computed(filler(j)) = .true.
end do
N_cp = cur_cp
if(N_dress_jobs /= N_det_generators .or. N_cp > N_cps_max) then
print *, N_dress_jobs, N_det_generators, N_cp, N_cps_max
stop "error in jobs creation"
@ -439,6 +502,8 @@ END_PROVIDER
do i=1,N_dress_jobs
if(done_cp_at(i) /= 0) cur_cp = done_cp_at(i)
done_cp_at(i) = cur_cp
done_cp_at_det(dress_jobs(i)) = cur_cp
needed_by_cp(cur_cp) += 1
end do
@ -461,13 +526,41 @@ END_PROVIDER
end if
end do
end do
cps(:, N_cp) = 0d0
cp_first_tooth(N_cp) = comb_teeth+1
iorder = -1
do i=1,N_cp-1
call isort(dress_jobs(first_cp(i)+1:first_cp(i+1)),iorder,first_cp(i+1)-first_cp(i))
do i=1,N_det_generators
do j=N_cp,2,-1
cps(i,j) -= cps(i,j-1)
end do
end do
iorder = -1
cps(:, N_cp) = 0d0
iloop : do i=fragment_first+1,N_det_generators
k = tooth_of_det(i)
if(k == 0) cycle
if (i == first_det_of_teeth(k)) cycle
do j=1,N_cp
if(cps(i, j) /= 0d0) cycle iloop
end do
tooth_reduce(i) = k
end do iloop
do i=1,N_det_generators
if(tooth_reduce(dress_jobs(i)) == 0) dress_jobs(i) = dress_jobs(i)+N_det*2
end do
do i=1,N_cp-1
call isort(dress_jobs(first_cp(i)+1),iorder,first_cp(i+1)-first_cp(i)-1)
end do
do i=1,N_det_generators
if(dress_jobs(i) > N_det) dress_jobs(i) = dress_jobs(i) - N_det*2
end do
END_PROVIDER
@ -527,7 +620,6 @@ subroutine add_comb(com, computed, cp, N, tbc)
!DIR$ FORCEINLINE
call get_comb(com, dets)
k=N+1
do i = 1, comb_teeth
l = dets(i)
@ -588,10 +680,11 @@ END_PROVIDER
norm_left = 1d0
comb_step = 1d0/dfloat(comb_teeth)
!print *, "comb_step", comb_step
first_det_of_comb = 1
do i=1,min(100,N_det_generators)
do i=1,N_det_generators ! min(100,N_det_generators)
first_det_of_comb = i
if(dress_weight(i)/norm_left < comb_step) then
first_det_of_comb = i
exit
end if
norm_left -= dress_weight(i)

2
plugins/dress_zmq/dress_zmq_routines.irp.f
View File

@ -2,6 +2,8 @@ subroutine dress_zmq()
implicit none
double precision, allocatable :: energy(:)
allocate (energy(N_states))
threshold_selectors = 1.d0
threshold_generators = 1d0
read_wf = .True.
SOFT_TOUCH read_wf

54
plugins/dress_zmq/dressing.irp.f
View File

@ -63,8 +63,20 @@ BEGIN_PROVIDER [ double precision, dress_norm_acc, (0:N_det, N_states) ]
END_PROVIDER
BEGIN_PROVIDER [ integer , N_det_delta_ij ]
implicit none
N_det_delta_ij = 1
END_PROVIDER
BEGIN_PROVIDER [ double precision, delta_ij, (N_states,N_det,2) ]
BEGIN_PROVIDER [ double precision, delta_ij, (N_states, N_det, 2) ]
implicit none
if(.true.) then
delta_ij(:,:N_det_delta_ij, :) = delta_ij_tmp(:,:,:)
endif
delta_ij(:,N_det_delta_ij+1:,:) = 0d0
END_PROVIDER
BEGIN_PROVIDER [ double precision, delta_ij_tmp, (N_states,N_det_delta_ij,2) ]
use bitmasks
implicit none
@ -72,29 +84,35 @@ BEGIN_PROVIDER [ double precision, delta_ij, (N_states,N_det,2) ]
double precision, allocatable :: dress(:), del(:,:), del_s2(:,:)
double precision :: E_CI_before(N_states), relative_error
! double precision, save :: errr = 0d0
allocate(dress(N_states), del(N_states, N_det), del_s2(N_states, N_det))
! prevents re-providing if delta_ij_tmp is
! just being copied
if(N_det_delta_ij == N_det) then
delta_ij = 0d0
allocate(dress(N_states), del(N_states, N_det_delta_ij), del_s2(N_states, N_det_delta_ij))
E_CI_before(:) = psi_energy(:) + nuclear_repulsion
threshold_selectors = 1.d0
threshold_generators = 1d0
! if(errr /= 0d0) then
! errr = errr / 2d0
! else
! errr = 1d-4
! end if
relative_error = 1.d-4
call write_double(6,relative_error,"Convergence of the stochastic algorithm")
delta_ij_tmp = 0d0
call ZMQ_dress(E_CI_before, dress, del, del_s2, abs(relative_error))
delta_ij(:,:,1) = del(:,:)
delta_ij(:,:,2) = del_s2(:,:)
E_CI_before(:) = psi_energy(:) + nuclear_repulsion
threshold_selectors = 1.d0
threshold_generators = 1.d0
SOFT_TOUCH threshold_selectors threshold_generators
! if(errr /= 0d0) then
! errr = errr / 2d0
! else
! errr = 1d-4
! end if
relative_error = 1.d-2
deallocate(dress, del, del_s2)
call write_double(6,relative_error,"Convergence of the stochastic algorithm")
call ZMQ_dress(E_CI_before, dress, del, del_s2, abs(relative_error), N_det_delta_ij)
delta_ij_tmp(:,:,1) = del(:,:)
delta_ij_tmp(:,:,2) = del_s2(:,:)
deallocate(dress, del, del_s2)
end if
END_PROVIDER

3
plugins/dress_zmq/dressing_vector.irp.f
View File

@ -9,6 +9,7 @@
integer :: i,ii,k,j, l
double precision :: f, tmp
double precision, external :: u_dot_v
logical, external :: detEq
dressing_column_h(:,:) = 0.d0
dressing_column_s(:,:) = 0.d0
@ -17,8 +18,8 @@
do j = 1, n_det
dressing_column_h(j,k) = delta_ij(k,j,1)
dressing_column_s(j,k) = delta_ij(k,j,2)
! print *, j, delta_ij(k,j,:)
enddo
enddo
END_PROVIDER

320
plugins/dress_zmq/run_dress_slave.irp.f
View File

@ -1,3 +1,5 @@
use bitmasks
BEGIN_PROVIDER [ integer, fragment_count ]
implicit none
BEGIN_DOC
@ -7,16 +9,17 @@ BEGIN_PROVIDER [ integer, fragment_count ]
END_PROVIDER
subroutine run_dress_slave(thread,iproc,energy)
subroutine run_dress_slave(thread,iproce,energy)
use f77_zmq
use omp_lib
implicit none
double precision, intent(in) :: energy(N_states_diag)
integer, intent(in) :: thread, iproc
integer, intent(in) :: thread, iproce
integer :: rc, i, subset, i_generator
integer :: worker_id, task_id, ctask, ltask
character*(512) :: task
character*(5120) :: task
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
@ -30,63 +33,257 @@ subroutine run_dress_slave(thread,iproc,energy)
integer :: ind
double precision,allocatable :: delta_ij_loc(:,:,:)
double precision :: div(N_states)
integer :: h,p,n,i_state
logical :: ok
allocate(delta_ij_loc(N_states,N_det,2))
integer, allocatable :: int_buf(:)
double precision, allocatable :: double_buf(:)
integer(bit_kind), allocatable :: det_buf(:,:,:)
integer :: N_buf(3)
logical :: last
!integer, external :: omp_get_thread_num
double precision, allocatable :: delta_det(:,:,:,:), cp(:,:,:,:)
integer :: toothMwen
logical :: fracted
double precision :: fac
! if(iproce /= 0) stop "RUN DRESS SLAVE is OMP"
allocate(delta_det(N_states, N_det, 0:comb_teeth+1, 2))
allocate(cp(N_states, N_det, N_cp, 2))
delta_det = 0d9
cp = 0d0
task(:) = CHAR(0)
integer :: iproc, cur_cp, done_for(0:N_cp)
integer, allocatable :: tasks(:)
integer :: lastCp(Nproc)
integer :: lastSent, lastSendable
logical :: send
integer(kind=OMP_LOCK_KIND) :: lck_det(0:comb_teeth+1)
integer(kind=OMP_LOCK_KIND) :: lck_sto(0:N_cp+1)
do i=0,N_cp+1
call omp_init_lock(lck_sto(i))
end do
do i=0,comb_teeth+1
call omp_init_lock(lck_det(i))
end do
lastCp = 0
lastSent = 0
send = .false.
done_for = 0
double precision :: hij, sij
!call i_h_j_s2(psi_det(1,1,1),psi_det(1,1,2),N_int,hij, sij)
hij = dress_E0_denominator(1) !PROVIDE BEFORE OMP PARALLEL
!$OMP PARALLEL DEFAULT(SHARED) &
!$OMP PRIVATE(int_buf, double_buf, det_buf, delta_ij_loc, task, task_id) &
!$OMP PRIVATE(lastSendable, toothMwen, fracted, fac) &
!$OMP PRIVATE(i, cur_cp, send, i_generator, subset, iproc, N_buf) &
!$OMP PRIVATE(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
zmq_socket_push = new_zmq_push_socket(thread)
call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
if(worker_id == -1) then
print *, "WORKER -1"
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
call end_zmq_push_socket(zmq_socket_push,thread)
return
stop "WORKER -1"
end if
do i=1,N_states
div(i) = psi_coef(dressed_column_idx(i), i)
end do
iproc = omp_get_thread_num()+1
allocate(int_buf(N_dress_int_buffer))
allocate(double_buf(N_dress_double_buffer))
allocate(det_buf(N_int, 2, N_dress_det_buffer))
allocate(delta_ij_loc(N_states,N_det,2))
do
call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task)
task = task//" 0"
if(task_id == 0) exit
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
if(task_id /= 0) then
read (task,*) subset, i_generator
delta_ij_loc = 0d0
call alpha_callback(delta_ij_loc, i_generator, subset, iproc)
!$OMP ATOMIC
done_for(done_cp_at_det(i_generator)) += 1
! print *, "IGEN", i_generator, done_cp_at_det(i_generator)
delta_ij_loc(:,:,:) = 0d0
call generator_start(i_generator, iproc)
call alpha_callback(delta_ij_loc, i_generator, subset, iproc)
call generator_done(i_generator, int_buf, double_buf, det_buf, N_buf, iproc)
do i=1,N_cp
fac = cps(i_generator, i) * dress_weight_inv(i_generator) * comb_step
if(fac == 0d0) cycle
call omp_set_lock(lck_sto(i))
cp(:,:,i,1) += (delta_ij_loc(:,:,1) * fac)
cp(:,:,i,2) += (delta_ij_loc(:,:,2) * fac)
call omp_unset_lock(lck_sto(i))
end do
toothMwen = tooth_of_det(i_generator)
fracted = (toothMwen /= 0)
if(fracted) fracted = (i_generator == first_det_of_teeth(toothMwen))
if(fracted) then
call omp_set_lock(lck_det(toothMwen))
call omp_set_lock(lck_det(toothMwen-1))
delta_det(:,:,toothMwen-1, 1) += delta_ij_loc(:,:,1) * (1d0-fractage(toothMwen))
delta_det(:,:,toothMwen-1, 2) += delta_ij_loc(:,:,2) * (1d0-fractage(toothMwen))
delta_det(:,:,toothMwen , 1) += delta_ij_loc(:,:,1) * (fractage(toothMwen))
delta_det(:,:,toothMwen , 2) += delta_ij_loc(:,:,2) * (fractage(toothMwen))
call omp_unset_lock(lck_det(toothMwen))
call omp_unset_lock(lck_det(toothMwen-1))
else
call omp_set_lock(lck_det(toothMwen))
delta_det(:,:,toothMwen , 1) += delta_ij_loc(:,:,1)
delta_det(:,:,toothMwen , 2) += delta_ij_loc(:,:,2)
call omp_unset_lock(lck_det(toothMwen))
end if
call push_dress_results(zmq_socket_push, i_generator, -1, delta_ij_loc, int_buf, double_buf, det_buf, N_buf, task_id)
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
call push_dress_results(zmq_socket_push, i_generator, delta_ij_loc, task_id)
else
exit
lastCp(iproc) = done_cp_at_det(i_generator)
end if
!$OMP CRITICAL
send = .false.
lastSendable = N_cp*2
do i=1,Nproc
lastSendable = min(lastCp(i), lastSendable)
end do
lastSendable -= 1
if(lastSendable > lastSent .or. (lastSendable == N_cp-1 .and. lastSent /= N_cp-1)) then
lastSent = lastSendable
cur_cp = lastSent
send = .true.
end if
!$OMP END CRITICAL
if(send) then
N_buf = (/0,1,0/)
delta_ij_loc = 0d0
if(cur_cp < 1) stop "cur_cp < 1"
do i=1,cur_cp
delta_ij_loc(:,:,1) += cp(:,:,i,1)
delta_ij_loc(:,:,2) += cp(:,:,i,2)
end do
delta_ij_loc(:,:,:) = delta_ij_loc(:,:,:) / cps_N(cur_cp)
do i=cp_first_tooth(cur_cp)-1,0,-1
delta_ij_loc(:,:,1) = delta_ij_loc(:,:,1) +delta_det(:,:,i,1)
delta_ij_loc(:,:,2) = delta_ij_loc(:,:,2) +delta_det(:,:,i,2)
end do
call push_dress_results(zmq_socket_push, done_for(cur_cp), cur_cp, delta_ij_loc, int_buf, double_buf, det_buf, N_buf, -1)
end if
if(task_id == 0) exit
end do
call disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id)
call end_zmq_push_socket(zmq_socket_push,thread)
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
call end_zmq_push_socket(zmq_socket_push,thread)
!$OMP END PARALLEL
do i=0,N_cp+1
call omp_destroy_lock(lck_sto(i))
end do
do i=0,comb_teeth+1
call omp_destroy_lock(lck_det(i))
end do
end subroutine
subroutine push_dress_results(zmq_socket_push, ind, delta_loc, task_id)
subroutine push_dress_results(zmq_socket_push, ind, cur_cp, delta_loc, int_buf, double_buf, det_buf, N_bufi, task_id)
use f77_zmq
implicit none
integer, parameter :: sendt = 4
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
double precision, intent(in) :: delta_loc(N_states, N_det, 2)
integer, intent(in) :: ind, task_id
integer :: rc, i
double precision, intent(inout) :: delta_loc(N_states, N_det, 2)
real(kind=4), allocatable :: delta_loc4(:,:,:)
double precision, intent(in) :: double_buf(*)
integer, intent(in) :: int_buf(*)
integer(bit_kind), intent(in) :: det_buf(N_int, 2, *)
integer, intent(in) :: N_bufi(3)
integer :: N_buf(3)
integer, intent(in) :: ind, cur_cp, task_id
integer :: rc, i, j, k, l
double precision :: contrib(N_states)
real(sendt), allocatable :: r4buf(:,:,:)
rc = f77_zmq_send( zmq_socket_push, ind, 4, ZMQ_SNDMORE)
if(rc /= 4) stop "push"
rc = f77_zmq_send( zmq_socket_push, ind, 4, ZMQ_SNDMORE)
rc = f77_zmq_send( zmq_socket_push, cur_cp, 4, ZMQ_SNDMORE)
if(rc /= 4) stop "push"
rc = f77_zmq_send( zmq_socket_push, delta_loc, 8*N_states*N_det*2, ZMQ_SNDMORE)
if(rc /= 8*N_states*N_det*2) stop "push"
if(cur_cp /= -1) then
allocate(r4buf(N_states, N_det, 2))
do i=1,2
do j=1,N_det
do k=1,N_states
r4buf(k,j,i) = real(delta_loc(k,j,i), sendt)
end do
end do
end do
rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0)
if(rc /= 4) stop "push"
rc = f77_zmq_send( zmq_socket_push, r4buf(1,1,1), sendt*N_states*N_det, ZMQ_SNDMORE)
if(rc /= sendt*N_states*N_det) stop "push"
rc = f77_zmq_send( zmq_socket_push, r4buf(1,1,2), sendt*N_states*N_det, ZMQ_SNDMORE)
if(rc /= sendt*N_states*N_det) stop "push"
else
contrib = 0d0
do i=1,N_det
contrib(:) += delta_loc(:,i, 1) * psi_coef(i, :)
end do
rc = f77_zmq_send( zmq_socket_push, contrib, 8*N_states, ZMQ_SNDMORE)
if(rc /= 8*N_states) stop "push"
N_buf = N_bufi
!N_buf = (/0,1,0/)
rc = f77_zmq_send( zmq_socket_push, N_buf, 4*3, ZMQ_SNDMORE)
if(rc /= 4*3) stop "push5"
if(N_buf(1) > N_dress_int_buffer) stop "run_dress_slave N_buf bad size?"
if(N_buf(2) > N_dress_double_buffer) stop "run_dress_slave N_buf bad size?"
if(N_buf(3) > N_dress_det_buffer) stop "run_dress_slave N_buf bad size?"
if(N_buf(1) > 0) then
rc = f77_zmq_send( zmq_socket_push, int_buf, 4*N_buf(1), ZMQ_SNDMORE)
if(rc /= 4*N_buf(1)) stop "push6"
end if
if(N_buf(2) > 0) then
rc = f77_zmq_send( zmq_socket_push, double_buf, 8*N_buf(2), ZMQ_SNDMORE)
if(rc /= 8*N_buf(2)) stop "push8"
end if
if(N_buf(3) > 0) then
rc = f77_zmq_send( zmq_socket_push, det_buf, 2*N_int*bit_kind*N_buf(3), ZMQ_SNDMORE)
if(rc /= 2*N_int*bit_kind*N_buf(3)) stop "push10"
end if
rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0)
if(rc /= 4) stop "push11"
end if
! Activate is zmq_socket_push is a REQ
IRP_IF ZMQ_PUSH
@ -98,25 +295,80 @@ IRP_ENDIF
end subroutine
subroutine pull_dress_results(zmq_socket_pull, ind, delta_loc, task_id)
BEGIN_PROVIDER [ real(4), real4buf, (N_states, N_det, 2) ]
END_PROVIDER
subroutine pull_dress_results(zmq_socket_pull, ind, cur_cp, delta_loc, int_buf, double_buf, det_buf, N_buf, task_id, contrib)
use f77_zmq
implicit none
integer, parameter :: sendt = 4
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
integer, intent(out) :: cur_cp
double precision, intent(inout) :: delta_loc(N_states, N_det, 2)
double precision, intent(out) :: double_buf(*), contrib(N_states)
integer, intent(out) :: int_buf(*)
integer(bit_kind), intent(out) :: det_buf(N_int, 2, *)
integer, intent(out) :: ind
integer, intent(out) :: task_id
integer :: rc, i
integer :: rc, i, j, k
integer, intent(out) :: N_buf(3)
rc = f77_zmq_recv( zmq_socket_pull, ind, 4, 0)
if(rc /= 4) stop "pull"
if(rc /= 4) stop "pulla"
rc = f77_zmq_recv( zmq_socket_pull, delta_loc, N_states*8*N_det*2, 0)
if(rc /= 8*N_states*N_det*2) stop "pull"
rc = f77_zmq_recv( zmq_socket_pull, cur_cp, 4, 0)
if(rc /= 4) stop "pulla"
rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
if(rc /= 4) stop "pull"
if(cur_cp /= -1) then
rc = f77_zmq_recv( zmq_socket_pull, real4buf(1,1,1), N_states*sendt*N_det, 0)
if(rc /= sendt*N_states*N_det) stop "pullc"
rc = f77_zmq_recv( zmq_socket_pull, real4buf(1,1,2), N_states*sendt*N_det, 0)
if(rc /= sendt*N_states*N_det) stop "pulld"
do i=1,2
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(j,k)
do j=1,N_det
do k=1,N_states
delta_loc(k,j,i) = real(real4buf(k,j,i), 8)
end do
end do
end do
else
rc = f77_zmq_recv( zmq_socket_pull, contrib, 8*N_states, 0)
if(rc /= 8*N_states) stop "pullc"
rc = f77_zmq_recv( zmq_socket_pull, N_buf, 4*3, 0)
if(rc /= 4*3) stop "pull"
if(N_buf(1) > N_dress_int_buffer) stop "run_dress_slave N_buf bad size?"
if(N_buf(2) > N_dress_double_buffer) stop "run_dress_slave N_buf bad size?"
if(N_buf(3) > N_dress_det_buffer) stop "run_dress_slave N_buf bad size?"
if(N_buf(1) > 0) then
rc = f77_zmq_recv( zmq_socket_pull, int_buf, 4*N_buf(1), 0)
if(rc /= 4*N_buf(1)) stop "pull1"
end if
if(N_buf(2) > 0) then
rc = f77_zmq_recv( zmq_socket_pull, double_buf, 8*N_buf(2), 0)
if(rc /= 8*N_buf(2)) stop "pull2"
end if
if(N_buf(3) > 0) then
rc = f77_zmq_recv( zmq_socket_pull, det_buf, 2*N_int*bit_kind*N_buf(3), 0)
if(rc /= 2*N_int*bit_kind*N_buf(3)) stop "pull3"
end if
rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
if(rc /= 4) stop "pull4"
end if
! Activate is zmq_socket_pull is a REP
IRP_IF ZMQ_PUSH
IRP_ELSE

5
plugins/mrcepa0/dressing.irp.f
View File

@ -581,7 +581,7 @@ END_PROVIDER
double precision, allocatable :: mrcc(:)
double precision :: E_CI_before!, relative_error
double precision, save :: target_error = 1d-4
double precision, save :: target_error = 2d-2
allocate(mrcc(N_states))
@ -594,11 +594,10 @@ END_PROVIDER
threshold_selectors = 1.d0
threshold_generators = 1d0
if(target_error /= 0d0) then
target_error = target_error / 2d0 ! (-mrcc_E0_denominator(1) + mrcc_previous_E(1)) / 1d1
target_error = target_error * 0.5d0 ! (-mrcc_E0_denominator(1) + mrcc_previous_E(1)) / 1d1
else
target_error = 1d-4
end if
target_error = 0d0
call ZMQ_mrcc(E_CI_before, mrcc, delta_ij_mrcc_zmq, delta_ij_s2_mrcc_zmq, abs(target_error))
mrcc_previous_E(:) = mrcc_E0_denominator(:)

56
plugins/shiftedbk/EZFIO.cfg
View File

@ -1,22 +1,44 @@
[energy]
type: double precision
doc: Calculated energy
interface: ezfio
[thresh_dressed_ci]
type: Threshold
doc: Threshold on the convergence of the dressed CI energy
interface: ezfio,provider,ocaml
default: 1.e-5
[n_it_max_dressed_ci]
type: Strictly_positive_int
doc: Maximum number of dressed CI iterations
interface: ezfio,provider,ocaml
default: 10
[h0_type]
type: Perturbation
doc: Type of zeroth-order Hamiltonian [ EN | Barycentric ]
interface: ezfio,provider,ocaml
default: EN
[energy]
type: double precision
doc: Calculated Selected FCI energy
interface: ezfio
[energy_pt2]
type: double precision
doc: Calculated FCI energy + PT2
interface: ezfio
[iterative_save]
type: integer
doc: Save data at each iteration : 1(Append) | 2(Overwrite) | 3(NoSave)
interface: ezfio,ocaml
default: 2
[n_iter]
interface: ezfio
doc: number of iterations
type:integer
[n_det_iter]
interface: ezfio
doc: number of determinants at iteration
type: integer
size: (full_ci_zmq.n_iter)
[energy_iter]
interface: ezfio
doc: The energy without a pt2 correction for n_det
type: double precision
size: (determinants.n_states,full_ci_zmq.n_iter)
[pt2_iter]
interface: ezfio
doc: The pt2 correction for n_det
type: double precision
size: (determinants.n_states,full_ci_zmq.n_iter)

2
plugins/shiftedbk/NEEDED_CHILDREN_MODULES
View File

@ -1 +1 @@
dress_zmq DavidsonDressed
dress_zmq DavidsonDressed Selectors_full Generators_CAS

244
plugins/shiftedbk/selection_buffer.irp.f Normal file
View File

@ -0,0 +1,244 @@
subroutine create_selection_buffer(N, siz_, res)
use selection_types
implicit none
integer, intent(in) :: N, siz_
type(selection_buffer), intent(out) :: res
integer :: siz
siz = max(siz_,1)
allocate(res%det(N_int, 2, siz), res%val(siz))
res%val(:) = 0d0
res%det(:,:,:) = 0_8
res%N = N
res%mini = 0d0
res%cur = 0
end subroutine
subroutine delete_selection_buffer(b)
use selection_types
implicit none
type(selection_buffer), intent(inout) :: b
if (associated(b%det)) then
deallocate(b%det)
endif
if (associated(b%val)) then
deallocate(b%val)
endif
end
subroutine add_to_selection_buffer(b, det, val)
use selection_types
implicit none
type(selection_buffer), intent(inout) :: b
integer(bit_kind), intent(in) :: det(N_int, 2)
double precision, intent(in) :: val
integer :: i
if(b%N > 0 .and. val <= b%mini) then
b%cur += 1
b%det(1:N_int,1:2,b%cur) = det(1:N_int,1:2)
b%val(b%cur) = val
if(b%cur == size(b%val)) then
call sort_selection_buffer(b)
end if
end if
end subroutine
subroutine merge_selection_buffers(b1, b2)
use selection_types
implicit none
BEGIN_DOC
! Merges the selection buffers b1 and b2 into b2
END_DOC
type(selection_buffer), intent(inout) :: b1
type(selection_buffer), intent(inout) :: b2
integer(bit_kind), pointer :: detmp(:,:,:)
double precision, pointer :: val(:)
integer :: i, i1, i2, k, nmwen
if (b1%cur == 0) return
do while (b1%val(b1%cur) > b2%mini)
b1%cur = b1%cur-1
if (b1%cur == 0) then
return
endif
enddo
nmwen = min(b1%N, b1%cur+b2%cur)
allocate( val(size(b1%val)), detmp(N_int, 2, size(b1%det,3)) )
i1=1
i2=1
do i=1,nmwen
if ( (i1 > b1%cur).and.(i2 > b2%cur) ) then
exit
else if (i1 > b1%cur) then
val(i) = b2%val(i2)
detmp(1:N_int,1,i) = b2%det(1:N_int,1,i2)
detmp(1:N_int,2,i) = b2%det(1:N_int,2,i2)
i2=i2+1
else if (i2 > b2%cur) then
val(i) = b1%val(i1)
detmp(1:N_int,1,i) = b1%det(1:N_int,1,i1)
detmp(1:N_int,2,i) = b1%det(1:N_int,2,i1)
i1=i1+1
else
if (b1%val(i1) <= b2%val(i2)) then
val(i) = b1%val(i1)
detmp(1:N_int,1,i) = b1%det(1:N_int,1,i1)
detmp(1:N_int,2,i) = b1%det(1:N_int,2,i1)
i1=i1+1
else
val(i) = b2%val(i2)
detmp(1:N_int,1,i) = b2%det(1:N_int,1,i2)
detmp(1:N_int,2,i) = b2%det(1:N_int,2,i2)
i2=i2+1
endif
endif
enddo
deallocate(b2%det, b2%val)
do i=nmwen+1,b2%N
val(i) = 0.d0
detmp(1:N_int,1:2,i) = 0_bit_kind
enddo
b2%det => detmp
b2%val => val
b2%mini = min(b2%mini,b2%val(b2%N))
b2%cur = nmwen
end
subroutine sort_selection_buffer(b)
use selection_types
implicit none
type(selection_buffer), intent(inout) :: b
integer, allocatable :: iorder(:)
integer(bit_kind), pointer :: detmp(:,:,:)
integer :: i, nmwen
logical, external :: detEq
if (b%N == 0 .or. b%cur == 0) return
nmwen = min(b%N, b%cur)
allocate(iorder(b%cur), detmp(N_int, 2, size(b%det,3)))
do i=1,b%cur
iorder(i) = i
end do
call dsort(b%val, iorder, b%cur)
do i=1, nmwen
detmp(1:N_int,1,i) = b%det(1:N_int,1,iorder(i))
detmp(1:N_int,2,i) = b%det(1:N_int,2,iorder(i))
end do
deallocate(b%det,iorder)
b%det => detmp
b%mini = min(b%mini,b%val(b%N))
b%cur = nmwen
end subroutine
subroutine truncate_to_mini(b)
use selection_types
implicit none
type(selection_buffer), intent(inout) :: b
do
if(b%cur == 0) exit
if(b%val(b%cur) <= b%mini) exit
b%cur -= 1
end do
end subroutine
subroutine unique_selection_buffer(b)
use selection_types
implicit none
BEGIN_DOC
! Removes duplicate determinants in the selection buffer
END_DOC
type(selection_buffer), intent(inout) :: b
integer, allocatable :: iorder(:)
integer(bit_kind), pointer :: detmp(:,:,:)
double precision, pointer :: val(:)
integer :: i,j,k
integer(bit_kind), allocatable :: bit_tmp(:)
logical,allocatable :: duplicate(:)
logical :: found_duplicates
integer*8, external :: det_search_key
if (b%N == 0 .or. b%cur == 0) return
allocate (duplicate(b%cur), val(size(b%val)), detmp(N_int, 2, size(b%val)), bit_tmp(b%cur))
call sort_dets_by_det_search_key(b%cur, b%det, b%val, detmp, val, 1)
deallocate(b%det, b%val)
do i=b%cur+1,b%N
val(i) = 0.d0
detmp(1:N_int,1:2,i) = 0_bit_kind
enddo
b%det => detmp
b%val => val
do i=1,b%cur
bit_tmp(i) = det_search_key(b%det(1,1,i),N_int)
duplicate(i) = .False.
enddo
do i=1,b%cur-1
if (duplicate(i)) then
cycle
endif
j = i+1
do while (bit_tmp(j)==bit_tmp(i))
if (duplicate(j)) then
j += 1
if (j > b%cur) then
exit
else
cycle
endif
endif
duplicate(j) = .True.
do k=1,N_int
if ( (b%det(k,1,i) /= b%det(k,1,j) ) &
.or. (b%det(k,2,i) /= b%det(k,2,j) ) ) then
duplicate(j) = .False.
exit
endif
enddo
j += 1
if (j > b%cur) then
exit
endif
enddo
enddo
found_duplicates = .False.
do i=1,b%cur
if (duplicate(i)) then
found_duplicates = .True.
exit
endif
enddo
if (found_duplicates) then
k=0
do i=1,N_det
if (.not.duplicate(i)) then
k += 1
b%det(:,:,k) = b%det(:,:,i)
b%val(k) = b%val(i)
endif
enddo
b%cur = k
endif
deallocate (duplicate,bit_tmp)
end

9
plugins/shiftedbk/selection_types.f90 Normal file
View File

@ -0,0 +1,9 @@
module selection_types
type selection_buffer
integer :: N, cur
integer(8) , pointer :: det(:,:,:)
double precision, pointer :: val(:)
double precision :: mini
endtype
end module

9
plugins/shiftedbk/shifted_bk.irp.f
View File

@ -4,6 +4,13 @@ program shifted_bk
! TODO
END_DOC
call diagonalize_CI()
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_gen_order psi_bilinear_matrix_order
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
PROVIDE psi_bilinear_matrix_transp_order
!call diagonalize_CI()
call dress_zmq()
end

159
plugins/shiftedbk/shifted_bk_iter.irp.f Normal file
View File

@ -0,0 +1,159 @@
program shifted_bk
implicit none
integer :: i,j,k
double precision, allocatable :: pt2(:)
integer :: degree
integer :: n_det_before
double precision :: threshold_davidson_in
allocate (pt2(N_states))
double precision :: hf_energy_ref
logical :: has
double precision :: relative_error, absolute_error
integer :: N_states_p
character*(512) :: fmt
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
PROVIDE psi_bilinear_matrix_transp_order
pt2 = -huge(1.e0)
threshold_davidson_in = threshold_davidson
threshold_davidson = threshold_davidson_in * 100.d0
SOFT_TOUCH threshold_davidson
call diagonalize_CI_dressed
call save_wavefunction
call ezfio_has_hartree_fock_energy(has)
if (has) then
call ezfio_get_hartree_fock_energy(hf_energy_ref)
else
hf_energy_ref = ref_bitmask_energy
endif
if (N_det > N_det_max) then
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
N_det = N_det_max
soft_touch N_det psi_det psi_coef
call diagonalize_CI_dressed
call save_wavefunction
N_states_p = min(N_det,N_states)
endif
n_det_before = 0
character*(8) :: pt2_string
double precision :: threshold_selectors_save, threshold_generators_save
threshold_selectors_save = threshold_selectors
threshold_generators_save = threshold_generators
double precision :: error(N_states), energy(N_states)
error = 0.d0
threshold_selectors = 1.d0
threshold_generators = 1d0
if (.True.) then
pt2_string = '(sh-Bk) '
do while ( (N_det < N_det_max) )
write(*,'(A)') '--------------------------------------------------------------------------------'
N_det_delta_ij = N_det
do i=1,N_states
energy(i) = psi_energy(i)+nuclear_repulsion
enddo
PROVIDE delta_ij_tmp
call delta_ij_done()
call diagonalize_ci_dressed
do i=1,N_states
pt2(i) = ci_energy_dressed(i) - energy(i)
enddo
N_states_p = min(N_det,N_states)
print *, ''
print '(A,I12)', 'Summary at N_det = ', N_det
print '(A)', '-----------------------------------'
print *, ''
print *, ''
write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
write(*,fmt)
write(fmt,*) '(12X,', N_states_p, '(6X,A7,1X,I6,10X))'
write(*,fmt) ('State',k, k=1,N_states_p)
write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
write(*,fmt)
write(fmt,*) '(A12,', N_states_p, '(1X,F14.8,15X))'
write(*,fmt) '# E ', energy(1:N_states_p)
if (N_states_p > 1) then
write(*,fmt) '# Excit. (au)', energy(1:N_states_p)-energy(1)
write(*,fmt) '# Excit. (eV)', (energy(1:N_states_p)-energy(1))*27.211396641308d0
endif
write(fmt,*) '(A12,', 2*N_states_p, '(1X,F14.8))'
write(*,fmt) '# PT2'//pt2_string, (pt2(k), error(k), k=1,N_states_p)
write(*,'(A)') '#'
write(*,fmt) '# E+PT2 ', (energy(k)+pt2(k),error(k), k=1,N_states_p)
if (N_states_p > 1) then
write(*,fmt) '# Excit. (au)', ( (energy(k)+pt2(k)-energy(1)-pt2(1)), &
dsqrt(error(k)*error(k)+error(1)*error(1)), k=1,N_states_p)
write(*,fmt) '# Excit. (eV)', ( (energy(k)+pt2(k)-energy(1)-pt2(1))*27.211396641308d0, &
dsqrt(error(k)*error(k)+error(1)*error(1))*27.211396641308d0, k=1,N_states_p)
endif
write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
write(*,fmt)
print *, ''
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
do k=1, N_states_p
print*,'State ',k
print *, 'PT2 = ', pt2(k)
print *, 'E = ', energy(k)
print *, 'E+PT2'//pt2_string//' = ', energy(k)+pt2(k)
enddo
print *, '-----'
if(N_states.gt.1)then
print *, 'Variational Energy difference (au | eV)'
do i=2, N_states_p
print*,'Delta E = ', (energy(i) - energy(1)), &
(energy(i) - energy(1)) * 27.211396641308d0
enddo
print *, '-----'
print*, 'Variational + perturbative Energy difference (au | eV)'
do i=2, N_states_p
print*,'Delta E = ', (energy(i)+ pt2(i) - (energy(1) + pt2(1))), &
(energy(i)+ pt2(i) - (energy(1) + pt2(1))) * 27.211396641308d0
enddo
endif
call ezfio_set_shiftedbk_energy_pt2(energy(1)+pt2(1))
! call dump_fci_iterations_value(N_det,energy,pt2)
n_det_before = N_det
PROVIDE psi_coef
PROVIDE psi_det
PROVIDE psi_det_sorted
if (N_det >= N_det_max) then
threshold_davidson = threshold_davidson_in
end if
call save_wavefunction
call ezfio_set_shiftedbk_energy(energy(1))
call ezfio_set_shiftedbk_energy_pt2(ci_energy_dressed(1))
enddo
endif
end

286
plugins/shiftedbk/shifted_bk_routines.irp.f
View File

@ -1,46 +1,249 @@
use selection_types
BEGIN_PROVIDER [ double precision, global_sum_alpha2, (N_states) ]
&BEGIN_PROVIDER [ double precision, slave_sum_alpha2, (N_states, Nproc) ]
global_sum_alpha2 = 0d0
slave_sum_alpha2 = 0d0
END_PROVIDER
BEGIN_PROVIDER [ double precision, fock_diag_tmp_, (2,mo_tot_num+1,Nproc) ]
&BEGIN_PROVIDER [ integer, current_generator_, (Nproc) ]
&BEGIN_PROVIDER [ integer, n_det_add ]
&BEGIN_PROVIDER [ double precision, a_h_i, (N_det, Nproc) ]
&BEGIN_PROVIDER [ double precision, a_s2_i, (N_det, Nproc) ]
&BEGIN_PROVIDER [ type(selection_buffer), sb, (Nproc) ]
&BEGIN_PROVIDER [ type(selection_buffer), global_sb ]
&BEGIN_PROVIDER [ type(selection_buffer), mini_sb ]
&BEGIN_PROVIDER [ double precision, N_det_increase_factor ]
implicit none
fock_diag_tmp_(:,:,:) = 0.d0
integer :: i
N_det_increase_factor = dble(N_states)
n_det_add = max(1, int(float(N_det) * N_det_increase_factor))
call create_selection_buffer(n_det_add, n_det_add*2, global_sb)
call create_selection_buffer(n_det_add, n_det_add*2, mini_sb)
do i=1,Nproc
call create_selection_buffer(n_det_add, n_det_add*2, sb(i))
end do
a_h_i = 0d0
a_s2_i = 0d0
END_PROVIDER
BEGIN_PROVIDER [ integer, N_dress_int_buffer ]
&BEGIN_PROVIDER [ integer, N_dress_double_buffer ]
&BEGIN_PROVIDER [ integer, N_dress_det_buffer ]
implicit none
current_generator_(:) = 0
fock_diag_tmp_(:,:,:) = 0.d0
a_h_i = 0d0
a_s2_i = 0d0
END_PROVIDER
N_dress_int_buffer = 1
N_dress_double_buffer = n_det_add+N_states
N_dress_det_buffer = n_det_add
END_PROVIDER
subroutine generator_done(i_gen, int_buf, double_buf, det_buf, N_buf, iproc)
implicit none
integer, intent(in) :: i_gen, iproc
integer, intent(out) :: int_buf(N_dress_int_buffer), N_buf(3)
double precision, intent(out) :: double_buf(N_dress_double_buffer)
integer(bit_kind), intent(out) :: det_buf(N_int, 2, N_dress_det_buffer)
integer :: i
int_buf(:) = 0
subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minilist, det_minilist, n_minilist, alpha, iproc)
use bitmasks
implicit none
call sort_selection_buffer(sb(iproc))
if(sb(iproc)%cur > 0) then
!$OMP CRITICAL
call merge_selection_buffers(sb(iproc), mini_sb)
!call sort_selection_buffer(mini_sb)
do i=1,Nproc
mini_sb%mini = min(sb(i)%mini, mini_sb%mini)
end do
do i=1,Nproc
sb(i)%mini = mini_sb%mini
end do
!$OMP END CRITICAL
end if
call truncate_to_mini(sb(iproc))
det_buf(:,:,:sb(iproc)%cur) = sb(iproc)%det(:,:,:sb(iproc)%cur)
double_buf(:sb(iproc)%cur) = sb(iproc)%val(:sb(iproc)%cur)
double_buf(sb(iproc)%cur+1:sb(iproc)%cur+N_states) = slave_sum_alpha2(:,iproc)
N_buf(1) = 1
N_buf(2) = sb(iproc)%cur+N_states
N_buf(3) = sb(iproc)%cur
sb(iproc)%cur = 0
slave_sum_alpha2(:,iproc) = 0d0
end subroutine
subroutine generator_start(i_gen, iproc)
implicit none
integer, intent(in) :: i_gen, iproc
integer :: i
call build_fock_tmp(fock_diag_tmp_(1,1,iproc),psi_det_generators(1,1,i_gen),N_int)
end subroutine
subroutine dress_pulled(ind, int_buf, double_buf, det_buf, N_buf)
use bitmasks
implicit none
integer, intent(in) :: ind, N_buf(3)
integer, intent(in) :: int_buf(*)
double precision, intent(in) :: double_buf(*)
integer(bit_kind), intent(in) :: det_buf(N_int,2,*)
integer :: i
do i=1,N_buf(3)
call add_to_selection_buffer(global_sb, det_buf(1,1,i), double_buf(i))
end do
if(N_buf(3) + N_states /= N_buf(2)) stop "buf size"
!$OMP CRITICAL
global_sum_alpha2(:) += double_buf(N_buf(3)+1:N_buf(2))
!$OMP END CRITICAL
end subroutine
subroutine delta_ij_done()
use bitmasks
implicit none
integer :: i, old_det_gen
integer(bit_kind), allocatable :: old_generators(:,:,:)
allocate(old_generators(N_int, 2, N_det_generators))
old_generators(:,:,:) = psi_det_generators(:,:,:N_det_generators)
old_det_gen = N_det_generators
! Add buffer only when the last state is computed
call unique_selection_buffer(global_sb)
call sort_selection_buffer(global_sb)
call fill_H_apply_buffer_no_selection(global_sb%cur,global_sb%det,N_int,0)
call copy_H_apply_buffer_to_wf()
if (s2_eig.or.(N_states > 1) ) then
call make_s2_eigenfunction
endif
call undress_with_alpha(old_generators, old_det_gen, psi_det(1,1,N_det_delta_ij+1), N_det-N_det_delta_ij)
call save_wavefunction
end subroutine
subroutine undress_with_alpha(old_generators, old_det_gen, alpha, n_alpha)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: alpha(N_int,2,n_alpha)
integer, intent(in) :: n_alpha
integer, allocatable :: minilist(:)
integer(bit_kind), allocatable :: det_minilist(:,:,:)
double precision, allocatable :: delta_ij_loc(:,:,:,:)
integer :: exc(0:2,2,2), h1, h2, p1, p2, s1, s2
integer :: i, j, k, ex, n_minilist, iproc, degree
double precision :: haa, contrib, phase, c_alpha(N_states,Nproc), s_c_alpha(N_states)
logical :: ok
integer, external :: omp_get_thread_num
integer,intent(in) :: old_det_gen
integer(bit_kind), intent(in) :: old_generators(N_int, 2, old_det_gen)
allocate(minilist(N_det_delta_ij), det_minilist(N_int, 2, N_det_delta_ij), delta_ij_loc(N_states, N_det_delta_ij, 2, Nproc))
c_alpha = 0d0
delta_ij_loc = 0d0
!$OMP PARALLEL DO DEFAULT(SHARED) SCHEDULE(STATIC) PRIVATE(i, j, iproc, n_minilist, ex) &
!$OMP PRIVATE(det_minilist, minilist, haa, contrib, s_c_alpha) &
!$OMP PRIVATE(exc, h1, h2, p1, p2, s1, s2, phase, degree, ok)
do i=n_alpha,1,-1
iproc = omp_get_thread_num()+1
if(mod(i,10000) == 0) print *, "UNDRESSING", i, "/", n_alpha, iproc
n_minilist = 0
ok = .false.
do j=1, old_det_gen
call get_excitation_degree(alpha(1,1,i), old_generators(1,1,j), ex, N_int)
if(ex <= 2) then
call get_excitation(old_generators(1,1,j), alpha(1,1,i), exc,degree,phase,N_int)
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
ok = (mo_class(h1)(1:1) == 'A' .or. mo_class(h1)(1:1) == 'I') .and. &
(mo_class(p1)(1:1) == 'A' .or. mo_class(p1)(1:1) == 'V')
if(ok .and. degree == 2) then
ok = (mo_class(h2)(1:1) == 'A' .or. mo_class(h2)(1:1) == 'I') .and. &
(mo_class(p2)(1:1) == 'A' .or. mo_class(p2)(1:1) == 'V')
end if
if(ok) exit
end if
end do
if(.not. ok) cycle
do j=1, N_det_delta_ij
call get_excitation_degree(alpha(1,1,i), psi_det(1,1,j), ex, N_int)
if(ex <= 2) then
n_minilist += 1
det_minilist(:,:,n_minilist) = psi_det(:,:,j)
minilist(n_minilist) = j
end if
end do
call i_h_j(alpha(1,1,i), alpha(1,1,i), N_int, haa)
call dress_with_alpha_(N_states, N_det_delta_ij, N_int, delta_ij_loc(1,1,1,iproc), &
minilist, det_minilist, n_minilist, alpha(1,1,i), haa, contrib, s_c_alpha, iproc)
c_alpha(:,iproc) += s_c_alpha(:)**2
end do
!$OMP END PARALLEL DO
do i=2,Nproc
delta_ij_loc(:,:,:,1) += delta_ij_loc(:,:,:,i)
c_alpha(:,1) += c_alpha(:,i)
end do
delta_ij_tmp(:,:,1) -= delta_ij_loc(:,:,1,1)
delta_ij_tmp(:,:,2) -= delta_ij_loc(:,:,2,1)
!print *, "SUM ALPHA2 PRE", global_sum_alpha2
!global_sum_alpha2(:) -= c_alpha(:,1)
print *, "SUM C_ALPHA^2 =", global_sum_alpha2(:)
!print *, "*** DRESSINS DIVIDED BY 1+SUM C_ALPHA^2 ***"
!do i=1,N_states
! delta_ij_tmp(i,:,:) = delta_ij_tmp(i,:,:) / (1d0 + global_sum_alpha2(i))
!end do
global_sum_alpha2 = 0d0
end subroutine
subroutine dress_with_alpha_(Nstates,Ndet,Nint,delta_ij_loc,minilist, det_minilist, n_minilist, alpha, haa, contrib, c_alpha, iproc)
use bitmasks
implicit none
BEGIN_DOC
!delta_ij_loc(:,:,1) : dressing column for H
!delta_ij_loc(:,:,2) : dressing column for S2
!i_gen : generator index in psi_det_generators
!minilist : indices of determinants connected to alpha ( in psi_det_sorted )
!minilist : indices of determinants connected to alpha ( in psi_det )
!n_minilist : size of minilist
!alpha : alpha determinant
END_DOC
integer, intent(in) :: Nint, Ndet, Nstates, n_minilist, iproc, i_gen
integer, intent(in) :: Nint, Ndet, Nstates, n_minilist, iproc
integer(bit_kind), intent(in) :: alpha(Nint,2), det_minilist(Nint, 2, n_minilist)
integer,intent(in) :: minilist(n_minilist)
double precision, intent(inout) :: delta_ij_loc(Nstates,N_det,2)
double precision :: haa, hij, sij
double precision, intent(out) :: contrib, c_alpha(N_states)
double precision,intent(in) :: haa
double precision :: hij, sij
double precision, external :: diag_H_mat_elem_fock
integer :: i,j,k,l,m, l_sd
double precision :: hdress, sdress
double precision :: de, a_h_psi(Nstates), c_alpha
double precision :: de, a_h_psi(Nstates)
a_h_psi = 0d0
if(current_generator_(iproc) /= i_gen) then
current_generator_(iproc) = i_gen
call build_fock_tmp(fock_diag_tmp_(1,1,iproc),psi_det_generators(1,1,i_gen),N_int)
end if
haa = diag_H_mat_elem_fock(psi_det_generators(1,1,i_gen),alpha,fock_diag_tmp_(1,1,iproc),N_int)
do l_sd=1,n_minilist
call i_h_j_s2(alpha,det_minilist(1,1,l_sd),N_int,hij, sij)
@ -51,16 +254,22 @@ subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minili
end do
end do
contrib = 0d0
do i=1,Nstates
de = dress_E0_denominator(i) - haa
if(DABS(de) < 1D-5) cycle
c_alpha = a_h_psi(i) / de
c_alpha(i) = a_h_psi(i) / de
contrib = min(contrib, c_alpha(i) * a_h_psi(i))
do l_sd=1,n_minilist
hdress = c_alpha * a_h_i(l_sd, iproc)
sdress = c_alpha * a_s2_i(l_sd, iproc)
hdress = c_alpha(i) * a_h_i(l_sd, iproc)
sdress = c_alpha(i) * a_s2_i(l_sd, iproc)
!if(c_alpha(i) * a_s2_i(l_sd, iproc) > 1d-1) then
! call debug_det(det_minilist(1,1,l_sd), N_int)
! call debug_det(alpha,N_int)
!end if
delta_ij_loc(i, minilist(l_sd), 1) += hdress
delta_ij_loc(i, minilist(l_sd), 2) += sdress
end do
@ -68,6 +277,37 @@ subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minili
end subroutine
subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minilist, det_minilist, n_minilist, alpha, iproc)
use bitmasks
implicit none
BEGIN_DOC
!delta_ij_loc(:,:,1) : dressing column for H
!delta_ij_loc(:,:,2) : dressing column for S2
!i_gen : generator index in psi_det_generators
!minilist : indices of determinants connected to alpha ( in psi_det )
!n_minilist : size of minilist
!alpha : alpha determinant
END_DOC
integer, intent(in) :: Nint, Ndet, Nstates, n_minilist, iproc, i_gen
integer(bit_kind), intent(in) :: alpha(Nint,2), det_minilist(Nint, 2, n_minilist)
integer,intent(in) :: minilist(n_minilist)
double precision, intent(inout) :: delta_ij_loc(Nstates,N_det,2)
double precision, external :: diag_H_mat_elem_fock
double precision :: haa, contrib, c_alpha(N_states)
haa = diag_H_mat_elem_fock(psi_det_generators(1,1,i_gen),alpha,fock_diag_tmp_(1,1,iproc),N_int)
call dress_with_alpha_(Nstates, Ndet, Nint, delta_ij_loc, minilist, det_minilist, n_minilist, alpha, haa, contrib, c_alpha, iproc)
slave_sum_alpha2(:,iproc) += c_alpha(:)**2
if(contrib < sb(iproc)%mini) then
call add_to_selection_buffer(sb(iproc), alpha, contrib)
end if
end subroutine
BEGIN_PROVIDER [ logical, initialize_E0_denominator ]
implicit none
BEGIN_DOC

11
plugins/shiftedbk/shifted_bk_slave.irp.f
View File

@ -1,8 +1,15 @@
program bk_slave
program shifted_bk
implicit none
BEGIN_DOC
! Helper subroutine to compute the dress in distributed mode.
END_DOC
call dress_slave
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_gen_order psi_bilinear_matrix_order
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
PROVIDE psi_bilinear_matrix_transp_order
!call diagonalize_CI()
call dress_slave()
end

3
scripts/ezfio_interface/qp_convert_output_to_ezfio.py
View File

@ -272,7 +272,7 @@ def write_ezfio(res, filename):
#
# INPUT
# {% for lanel,zcore, l_block in l_atom $}
# {% for label,zcore, l_block in l_atom $}
# #local l_block l=0}
# {label} GEN {zcore} {len(l_block)-1 #lmax_block}
# {% for l_param in l_block%}
@ -337,6 +337,7 @@ def write_ezfio(res, filename):
l_max_block = max(len(i) for i in matrix_unlocal_unpad)
k_max = max([len(item) for row in matrix_unlocal_unpad for item in row])
matrix_unlocal_semipaded = [[pad(item, k_max, [0., 2, 0.]) for item in row] for row in matrix_unlocal_unpad]
empty_row = [[0., 2, 0.] for k in range(l_max_block)]

2
src/Bitmask/bitmasks.irp.f
View File

@ -559,7 +559,7 @@ END_PROVIDER
n_core_inact_act_orb = 0
do i = 1, N_int
reunion_of_core_inact_act_bitmask(i,1) = ior(reunion_of_core_inact_bitmask(i,1),cas_bitmask(i,1,1))
reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),cas_bitmask(i,1,1))
reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),cas_bitmask(i,2,1))
n_core_inact_act_orb +=popcnt(reunion_of_core_inact_act_bitmask(i,1))
enddo
END_PROVIDER

15
src/Determinants/determinants.irp.f
View File

@ -321,21 +321,24 @@ end subroutine
END_DOC
call sort_dets_by_det_search_key(N_det, psi_det, psi_coef, &
psi_det_sorted_bit, psi_coef_sorted_bit)
psi_det_sorted_bit, psi_coef_sorted_bit, N_states)
END_PROVIDER
subroutine sort_dets_by_det_search_key(Ndet, det_in, coef_in, det_out, coef_out)
subroutine sort_dets_by_det_search_key(Ndet, det_in, coef_in, det_out, coef_out, N_st)
use bitmasks
implicit none
integer, intent(in) :: Ndet
integer, intent(in) :: Ndet, N_st
integer(bit_kind), intent(in) :: det_in (N_int,2,psi_det_size)
double precision , intent(in) :: coef_in(psi_det_size,N_states)
double precision , intent(in) :: coef_in(psi_det_size,N_st)
integer(bit_kind), intent(out) :: det_out (N_int,2,psi_det_size)
double precision , intent(out) :: coef_out(psi_det_size,N_states)
double precision , intent(out) :: coef_out(psi_det_size,N_st)
BEGIN_DOC
! Determinants are sorted are sorted according to their det_search_key.
! Useful to accelerate the search of a random determinant in the wave
! function.
!
! /!\ The first dimension of coef_out and coef_in need to be psi_det_size
!
END_DOC
integer :: i,j,k
integer, allocatable :: iorder(:)
@ -356,7 +359,7 @@ subroutine sort_dets_by_det_search_key(Ndet, det_in, coef_in, det_out, coef_out)
det_out(j,1,i) = det_in(j,1,iorder(i))
det_out(j,2,i) = det_in(j,2,iorder(i))
enddo
do k=1,N_states
do k=1,N_st
coef_out(i,k) = coef_in(iorder(i),k)
enddo
enddo

4
src/Determinants/psi_cas.irp.f
View File

@ -54,7 +54,7 @@ END_PROVIDER
! function.
END_DOC
call sort_dets_by_det_search_key(N_det_cas, psi_cas, psi_cas_coef, &
psi_cas_sorted_bit, psi_cas_coef_sorted_bit)
psi_cas_sorted_bit, psi_cas_coef_sorted_bit, N_states)
END_PROVIDER
@ -107,7 +107,7 @@ END_PROVIDER
! function.
END_DOC
call sort_dets_by_det_search_key(N_det_cas, psi_non_cas, psi_non_cas_coef, &
psi_non_cas_sorted_bit, psi_non_cas_coef_sorted_bit)
psi_non_cas_sorted_bit, psi_non_cas_coef_sorted_bit, N_states)
END_PROVIDER

2
src/Determinants/s2.irp.f
View File

@ -190,7 +190,7 @@ subroutine S2_u_0_nstates(v_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
vt = 0.d0
do sh=1,shortcut(0,1)
!$OMP DO
!$OMP DO SCHEDULE(static,1)
do sh2=sh,shortcut(0,1)
exa = 0
do ni=1,Nint

2
src/Determinants/spindeterminants.irp.f
View File

@ -649,7 +649,7 @@ subroutine create_wf_of_psi_bilinear_matrix(truncate)
do k=1,N_states
psi_coef_sorted_bit(idx,k) = psi_bilinear_matrix(i,j,k)
!$OMP ATOMIC
norm(k) += psi_bilinear_matrix(i,j,k)
norm(k) += psi_bilinear_matrix(i,j,k)*psi_bilinear_matrix(i,j,k)
enddo
endif
enddo

8
src/MO_Basis/ao_ortho_canonical.irp.f
View File

@ -115,6 +115,7 @@ END_PROVIDER
ao_num,ao_ortho_canonical_coef,size(ao_ortho_canonical_coef,1), &
ao_ortho_canonical_num)
else
double precision, allocatable :: S(:,:)
@ -134,13 +135,6 @@ END_PROVIDER
S, size(S,1), &
0.d0, ao_ortho_canonical_coef, size(ao_ortho_canonical_coef,1))
!integer :: j
!do i=1,ao_num
! do j=1,ao_num
! print *, i,j, ao_ortho_canonical_coef(i,j)
! enddo
!enddo
!stop
deallocate(S)
endif
END_PROVIDER

2
src/ZMQ/utils.irp.f
View File

@ -323,7 +323,7 @@ IRP_ENDIF
stop 'Unable to set ZMQ_LINGER on push socket'
endif
rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDHWM,3,4)
rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDHWM,5,4)
if (rc /= 0) then
stop 'Unable to set ZMQ_SNDHWM on push socket'
endif