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

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This commit is contained in:
Anthony Scemama 2018-07-03 14:49:43 +02:00
commit 764dced552
66 changed files with 1870 additions and 1455 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}")',

1
lib64
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@ -1 +0,0 @@
lib

2
ocaml/Makefile
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@ -12,7 +12,7 @@ endif
LIBS=
PKGS=
OCAMLCFLAGS="-g"
OCAMLOPTFLAGS="opt -O3 -nodynlink -remove-unused-arguments -rounds 16 -inline 100 -inline-max-unroll 100"
OCAMLOPTFLAGS="opt -O3 -remove-unused-arguments -rounds 16 -inline 100 -inline-max-unroll 100"
OCAMLBUILD=ocamlbuild -j 0 -cflags $(OCAMLCFLAGS) -lflags $(OCAMLCFLAGS) -ocamlopt $(OCAMLOPTFLAGS)
MLLFILES=$(wildcard *.mll)
MLFILES=$(wildcard *.ml) ezfio.ml Qptypes.ml Input_auto_generated.ml qp_edit.ml

4
ocaml/TaskServer.ml
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@ -208,7 +208,7 @@ let end_job msg program_state rep_socket pair_socket =
address_tcp = None;
address_inproc = None;
running = true;
accepting_clients = false;
accepting_clients = false;
data = StringHashtbl.create ();
}
@ -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 -> "\0"
| None -> "\000"
in
Message.GetDataReply (Message.GetDataReply_msg.create ~value)
|> Message.to_string_list

4
ocaml/qptypes_generator.ml
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@ -84,8 +84,8 @@ let input_data = "
* MO_coef : float
* MO_occ : float
if (x < 0.) || (x > 2.) then
raise (Invalid_argument (Printf.sprintf \"MO_occ : (0. <= x <= 2.) : x=%f\" x));
if x < 0. then 0. else
if x > 2. then 2. else
* AO_coef : float

2
plugins/Bk/NEEDED_CHILDREN_MODULES
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@ -1,2 +1,2 @@
Bitmask dress_zmq DavidsonDressed
Bitmask dress_zmq DavidsonDressed Generators_full Selectors_full

1
plugins/Bk/dressing.irp.f
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@ -64,4 +64,3 @@ subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minili
end subroutine

58
plugins/Bk/extra_functions.irp.f Normal file
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@ -0,0 +1,58 @@
BEGIN_PROVIDER [ integer, N_dress_int_buffer ]
&BEGIN_PROVIDER [ integer, N_dress_double_buffer ]
&BEGIN_PROVIDER [ integer, N_dress_det_buffer ]
implicit none
N_dress_int_buffer = 1
N_dress_double_buffer = 1
N_dress_det_buffer = 1
END_PROVIDER
subroutine delta_ij_done()
BEGIN_DOC
! This subroutine is executed on the master when the dressing has been computed,
! before the diagonalization.
END_DOC
end
subroutine dress_pulled(ind, int_buf, double_buf, det_buf, N_buf)
use bitmasks
implicit none
BEGIN_DOC
! Dress the contributions pulled from the slave.
END_DOC
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,*)
end
subroutine generator_start(i_gen, iproc)
implicit none
BEGIN_DOC
! This subroutine is executed on the slave before computing the contribution of a generator.
END_DOC
integer, intent(in) :: i_gen, iproc
integer :: i
end
subroutine generator_done(i_gen, int_buf, double_buf, det_buf, N_buf, iproc)
implicit none
BEGIN_DOC
! This subroutine is executed on the slave after computing the contribution of a generator.
END_DOC
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)
N_buf(:) = 1
int_buf(:) = 0
double_buf(:) = 0.d0
det_buf(:,:,:) = 0
end

5
plugins/Full_CI_ZMQ/pt2_stoch.irp.f
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@ -25,8 +25,9 @@ subroutine run
E_CI_before = psi_energy(1) + nuclear_repulsion
threshold_selectors = 1.d0
threshold_generators = 1.d0
relative_error = 1.d-3
absolute_error = 1.d-5
relative_error=PT2_relative_error
absolute_error=PT2_absolute_error
call ZMQ_pt2(E_CI_before, pt2, relative_error, absolute_error, eqt)
print *, 'Final step'
print *, 'N_det = ', N_det

45
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
@ -320,7 +319,12 @@ 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
call sleep(1)
@ -330,12 +334,6 @@ subroutine pt2_collector(zmq_socket_pull, E, b, tbc, comb, Ncomb, computed, pt2_
endif
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
@ -343,12 +341,12 @@ subroutine pt2_collector(zmq_socket_pull, E, b, tbc, comb, Ncomb, computed, pt2_
prop = prop * pt2_weight_inv(first_det_of_teeth(tooth))
E0 += pt2_detail(pt2_stoch_istate,first_det_of_teeth(tooth)) * prop
avg = E0 + (sumabove(tooth) / Nabove(tooth))
eqt = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2))
eqt = sqrt(1d0 / (Nabove(tooth)-1.d0) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2))
else
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.d0) then
! Termination
pt2(pt2_stoch_istate) = avg
error(pt2_stoch_istate) = eqt
@ -360,19 +358,26 @@ subroutine pt2_collector(zmq_socket_pull, E, b, tbc, comb, Ncomb, computed, pt2_
endif
endif
else
if (Nabove(tooth) > Nabove_old) then
if ( (Nabove(tooth) > 2.d0) .and. (Nabove(tooth) > Nabove_old) ) then
print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
Nabove_old = Nabove(tooth)
endif
endif
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
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
call sort_selection_buffer(b)
@ -422,7 +427,7 @@ 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 +436,7 @@ 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 +575,7 @@ 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

11
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))
@ -82,8 +76,9 @@ subroutine run_pt2_slave(thread,iproc,energy)
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 1 second per job
n_tasks = min(n_tasks,int( 1.d0*dble(n_tasks) / (time1 - time0 + 1.d-9)))+1
! n_tasks = n_tasks+1
end do
integer, external :: disconnect_from_taskserver

10
plugins/Full_CI_ZMQ/run_selection_slave.irp.f
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@ -1,4 +1,7 @@
subroutine run_selection_slave(thread,iproc,energy)
implicit none
integer, intent(in) :: thread, iproc
double precision, intent(in) :: energy(N_states_diag)
call run_selection_slave_new(thread,iproc,energy)
end
@ -7,8 +10,8 @@ subroutine run_selection_slave_new(thread,iproc,energy)
use selection_types
implicit none
double precision, intent(in) :: energy(N_states_diag)
integer, intent(in) :: thread, iproc
double precision, intent(in) :: energy(N_states_diag)
integer :: rc, i, N
logical :: buffer_ready
@ -97,8 +100,9 @@ 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

1
plugins/Full_CI_ZMQ_GPI2/NEEDED_CHILDREN_MODULES
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@ -1 +0,0 @@
Full_CI_ZMQ GPI2

15
plugins/Full_CI_ZMQ_GPI2/README.rst
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@ -1,15 +0,0 @@
================
Full_CI_ZMQ_GPI2
================
GPI2 Slave for Full_CI with ZMQ. There should be one instance of the slave
per compute node.
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.

105
plugins/Full_CI_ZMQ_GPI2/selection_davidson_slave_gpi2.irp.f
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@ -1,105 +0,0 @@
program selection_slave
implicit none
BEGIN_DOC
! Helper program to compute the PT2 in distributed mode.
END_DOC
read_wf = .False.
distributed_davidson = .False.
SOFT_TOUCH read_wf distributed_davidson
call provide_everything
call switch_qp_run_to_master
call run_wf
end
subroutine provide_everything
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context
PROVIDE pt2_e0_denominator mo_tot_num N_int fragment_count GASPI_is_Initialized
end
subroutine run_wf
use f77_zmq
implicit none
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
double precision :: energy(N_states)
character*(64) :: states(4)
integer :: rc, i, ierr
call provide_everything
zmq_context = f77_zmq_ctx_new ()
states(1) = 'selection'
states(2) = 'davidson'
states(3) = 'pt2'
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
do
call wait_for_states(states,zmq_state,3)
if(trim(zmq_state) == 'Stopped') then
exit
else if (trim(zmq_state) == 'selection') then
! Selection
! ---------
print *, 'Selection'
if (is_gaspi_master) then
call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
endif
call broadcast_wf(energy)
!$OMP PARALLEL PRIVATE(i)
i = omp_get_thread_num()
call run_selection_slave(0,i,energy)
!$OMP END PARALLEL
print *, 'Selection done'
else if (trim(zmq_state) == 'davidson') then
! Davidson
! --------
print *, 'Davidson'
if (is_gaspi_master) then
call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
endif
call broadcast_wf(energy)
call omp_set_nested(.True.)
call davidson_slave_tcp(0)
call omp_set_nested(.False.)
print *, 'Davidson done'
else if (trim(zmq_state) == 'pt2') then
! PT2
! ---
print *, 'PT2'
if (is_gaspi_master) then
call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
endif
call broadcast_wf(energy)
logical :: lstop
lstop = .False.
!$OMP PARALLEL PRIVATE(i)
i = omp_get_thread_num()
call run_pt2_slave(0,i,energy,lstop)
!$OMP END PARALLEL
print *, 'PT2 done'
endif
end do
end

254
plugins/GPI2/broadcast.irp.f
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@ -1,254 +0,0 @@
subroutine broadcast_wf(energy)
implicit none
BEGIN_DOC
! Segment corresponding to the wave function. This is segment 0.
END_DOC
use bitmasks
use GASPI
use ISO_C_BINDING
double precision, intent(inout) :: energy(N_states)
integer(gaspi_return_t) :: res
if (is_gaspi_master) then
call broadcast_wf_put(energy)
else
call broadcast_wf_get(energy)
endif
res = gaspi_barrier(GASPI_GROUP_ALL, GASPI_BLOCK)
if(res .ne. GASPI_SUCCESS) then
write(*,*) "gaspi_barrier failed"
stop -1
end if
integer(gaspi_segment_id_t) :: seg_id
do seg_id=0,3
res = gaspi_segment_delete(seg_id)
if(res .ne. GASPI_SUCCESS) then
write(*,*) "gaspi_segment_delete failed", seg_id
stop -1
end if
end do
end
subroutine broadcast_wf_put(energy)
implicit none
BEGIN_DOC
! Initiates the broadcast of the wave function
END_DOC
use bitmasks
use GASPI
use ISO_C_BINDING
double precision, intent(in) :: energy(N_states)
integer(gaspi_segment_id_t) :: seg_id
integer(gaspi_alloc_t) :: seg_alloc_policy
integer(gaspi_size_t) :: seg_size(0:3)
type(c_ptr) :: seg_ptr(0:3)
integer, pointer :: params_int(:) ! Segment 0
double precision, pointer :: psi_coef_tmp(:,:) ! Segment 1
integer(bit_kind), pointer :: psi_det_tmp(:,:,:) ! Segment 2
double precision, pointer :: params_double(:) ! Segment 3
integer(gaspi_return_t) :: res
seg_alloc_policy = GASPI_MEM_UNINITIALIZED
seg_size(0) = 4 * 5
seg_id=0
res = gaspi_segment_create(seg_id, seg_size(seg_id), GASPI_GROUP_ALL, &
GASPI_BLOCK, seg_alloc_policy)
if(res .ne. GASPI_SUCCESS) then
write(*,*) "gaspi_create_segment failed", gaspi_rank, seg_id
stop -1
end if
res = gaspi_segment_ptr(seg_id, seg_ptr(seg_id))
if(res .ne. GASPI_SUCCESS) then
write(*,*) "gaspi_segment_ptr failed", gaspi_rank
stop -1
end if
call c_f_pointer(seg_ptr(0), params_int, shape=(/ 5 /))
params_int(1) = N_states
params_int(2) = N_det
params_int(3) = psi_det_size
res = gaspi_barrier(GASPI_GROUP_ALL, GASPI_BLOCK)
if(res .ne. GASPI_SUCCESS) then
write(*,*) "gaspi_barrier failed", gaspi_rank
stop -1
end if
seg_size(1) = 8 * psi_det_size * N_states
seg_size(2) = bit_kind * psi_det_size * 2 * N_int
seg_size(3) = 8 * N_states
do seg_id=1, 3
res = gaspi_segment_create(seg_id, seg_size(seg_id), GASPI_GROUP_ALL, &
GASPI_BLOCK, seg_alloc_policy)
if(res .ne. GASPI_SUCCESS) then
write(*,*) "gaspi_create_segment failed", gaspi_rank, seg_id
stop -1
end if
res = gaspi_segment_ptr(seg_id, seg_ptr(seg_id))
if(res .ne. GASPI_SUCCESS) then
write(*,*) "gaspi_segment_ptr failed", gaspi_rank
stop -1
end if
end do
call c_f_pointer(seg_ptr(1), psi_coef_tmp, shape=shape(psi_coef))
call c_f_pointer(seg_ptr(2), psi_det_tmp, shape=shape(psi_det))
call c_f_pointer(seg_ptr(3), params_double, shape=(/ N_states /))
psi_coef_tmp = psi_coef
psi_det_tmp = psi_det
params_double = energy
res = gaspi_barrier(GASPI_GROUP_ALL, GASPI_BLOCK)
if(res .ne. GASPI_SUCCESS) then
write(*,*) "gaspi_barrier failed", gaspi_rank
stop -1
end if
end
subroutine broadcast_wf_get(energy)
implicit none
BEGIN_DOC
! Gets the broadcasted wave function
END_DOC
use bitmasks
use GASPI
use ISO_C_BINDING
double precision, intent(out) :: energy(N_states)
integer(gaspi_segment_id_t) :: seg_id
integer(gaspi_alloc_t) :: seg_alloc_policy
integer(gaspi_size_t) :: seg_size(0:3)
type(c_ptr) :: seg_ptr(0:3)
integer, pointer :: params_int(:) ! Segment 0
double precision, pointer :: psi_coef_tmp(:,:) ! Segment 1
integer(bit_kind), pointer :: psi_det_tmp(:,:,:) ! Segment 2
double precision, pointer :: params_double(:) ! Segment 3
integer(gaspi_return_t) :: res
seg_alloc_policy = GASPI_MEM_UNINITIALIZED
seg_size(0) = 4 * 5
seg_id=0
res = gaspi_segment_create(seg_id, seg_size(seg_id), GASPI_GROUP_ALL,&
GASPI_BLOCK, seg_alloc_policy)
if(res .ne. GASPI_SUCCESS) then
write(*,*) "gaspi_create_segment failed"
stop -1
end if
res = gaspi_segment_ptr(seg_id, seg_ptr(seg_id))
if(res .ne. GASPI_SUCCESS) then
write(*,*) "gaspi_segment_ptr failed"
stop -1
end if
res = gaspi_barrier(GASPI_GROUP_ALL, GASPI_BLOCK)
if(res .ne. GASPI_SUCCESS) then
write(*,*) "gaspi_barrier failed"
stop -1
end if
integer(gaspi_offset_t) :: localOff, remoteOff
integer(gaspi_rank_t) :: remoteRank
integer(gaspi_queue_id_t) :: queue
localOff = 0
remoteRank = 0
queue = 0
res = gaspi_read(seg_id, localOff, remoteRank, &
seg_id, remoteOff, seg_size(seg_id), queue, GASPI_BLOCK)
if(res .ne. GASPI_SUCCESS) then
write(*,*) "gaspi_read failed"
stop -1
end if
res = gaspi_wait(queue, GASPI_BLOCK)
if(res .ne. GASPI_SUCCESS) then
write(*,*) "gaspi_wait failed"
stop -1
end if
call c_f_pointer(seg_ptr(0), params_int, shape=shape( (/ 5 /) ))
N_states = params_int(1)
N_det = params_int(2)
psi_det_size = params_int(3)
TOUCH N_states N_det psi_det_size
seg_size(1) = 8 * psi_det_size * N_states
seg_size(2) = bit_kind * psi_det_size * 2 * N_int
seg_size(3) = 8 * N_states
do seg_id=1, 3
res = gaspi_segment_create(seg_id, seg_size(seg_id), GASPI_GROUP_ALL, &
GASPI_BLOCK, seg_alloc_policy)
if(res .ne. GASPI_SUCCESS) then
write(*,*) "gaspi_create_segment failed"
stop -1
end if
res = gaspi_segment_ptr(seg_id, seg_ptr(seg_id))
if(res .ne. GASPI_SUCCESS) then
write(*,*) "gaspi_segment_ptr failed"
stop -1
end if
end do
res = gaspi_barrier(GASPI_GROUP_ALL, GASPI_BLOCK)
if(res .ne. GASPI_SUCCESS) then
write(*,*) "gaspi_barrier failed"
stop -1
end if
do seg_id=1, 3
res = gaspi_read(seg_id, localOff, remoteRank, &
seg_id, remoteOff, seg_size(seg_id), queue, GASPI_BLOCK)
if(res .ne. GASPI_SUCCESS) then
write(*,*) "gaspi_read failed"
stop -1
end if
res = gaspi_wait(queue, GASPI_BLOCK)
if(res .ne. GASPI_SUCCESS) then
write(*,*) "gaspi_wait failed"
stop -1
end if
end do
call c_f_pointer(seg_ptr(1), psi_coef_tmp, shape=shape(psi_coef))
call c_f_pointer(seg_ptr(2), psi_det_tmp, shape=shape(psi_det))
call c_f_pointer(seg_ptr(3), params_double, shape=shape(energy))
psi_coef = psi_coef_tmp
psi_det = psi_det_tmp
energy = params_double
end

20
plugins/Generators_CAS/generators.irp.f
View File

@ -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
View File

@ -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
View File

@ -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

80
plugins/MRPT_Utils/mrpt_utils.irp.f
View File

@ -16,23 +16,23 @@
integer :: i,j,m
integer :: i_state
double precision :: accu(N_states)
double precision, allocatable :: delta_ij_tmp(:,:,:)
double precision, allocatable :: delta_ij_local(:,:,:)
delta_ij_mrpt = 0.d0
allocate (delta_ij_tmp(N_det,N_det,N_states))
allocate (delta_ij_local(N_det,N_det,N_states))
! 1h
delta_ij_tmp = 0.d0
call H_apply_mrpt_1h(delta_ij_tmp,N_det)
delta_ij_local = 0.d0
call H_apply_mrpt_1h(delta_ij_local,N_det)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det
do j = 1, N_det
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
accu(i_state) += delta_ij_local(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij_mrpt(j,i,i_state) += delta_ij_local(j,i,i_state)
enddo
enddo
second_order_pt_new_1h(i_state) = accu(i_state)
@ -40,14 +40,14 @@
print*, '1h = ',accu
! 1p
delta_ij_tmp = 0.d0
call H_apply_mrpt_1p(delta_ij_tmp,N_det)
delta_ij_local = 0.d0
call H_apply_mrpt_1p(delta_ij_local,N_det)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det
do j = 1, N_det
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
accu(i_state) += delta_ij_local(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij_mrpt(j,i,i_state) += delta_ij_local(j,i,i_state)
enddo
enddo
second_order_pt_new_1p(i_state) = accu(i_state)
@ -55,15 +55,15 @@
print*, '1p = ',accu
! 1h1p
delta_ij_tmp = 0.d0
call H_apply_mrpt_1h1p(delta_ij_tmp,N_det)
delta_ij_local = 0.d0
call H_apply_mrpt_1h1p(delta_ij_local,N_det)
double precision :: e_corr_from_1h1p_singles(N_states)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det
do j = 1, N_det
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
accu(i_state) += delta_ij_local(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij_mrpt(j,i,i_state) += delta_ij_local(j,i,i_state)
enddo
enddo
second_order_pt_new_1h1p(i_state) = accu(i_state)
@ -72,14 +72,14 @@
! 1h1p third order
if(do_third_order_1h1p)then
delta_ij_tmp = 0.d0
call give_1h1p_sec_order_singles_contrib(delta_ij_tmp)
delta_ij_local = 0.d0
call give_1h1p_sec_order_singles_contrib(delta_ij_local)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det
do j = 1, N_det
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
accu(i_state) += delta_ij_local(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij_mrpt(j,i,i_state) += delta_ij_local(j,i,i_state)
enddo
enddo
second_order_pt_new_1h1p(i_state) = accu(i_state)
@ -88,14 +88,14 @@
endif
! 2h
delta_ij_tmp = 0.d0
call H_apply_mrpt_2h(delta_ij_tmp,N_det)
delta_ij_local = 0.d0
call H_apply_mrpt_2h(delta_ij_local,N_det)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det
do j = 1, N_det
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
accu(i_state) += delta_ij_local(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij_mrpt(j,i,i_state) += delta_ij_local(j,i,i_state)
enddo
enddo
second_order_pt_new_2h(i_state) = accu(i_state)
@ -103,14 +103,14 @@
print*, '2h = ',accu
! 2p
delta_ij_tmp = 0.d0
call H_apply_mrpt_2p(delta_ij_tmp,N_det)
delta_ij_local = 0.d0
call H_apply_mrpt_2p(delta_ij_local,N_det)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det
do j = 1, N_det
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
accu(i_state) += delta_ij_local(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij_mrpt(j,i,i_state) += delta_ij_local(j,i,i_state)
enddo
enddo
second_order_pt_new_2p(i_state) = accu(i_state)
@ -118,15 +118,15 @@
print*, '2p = ',accu
! 1h2p
delta_ij_tmp = 0.d0
call give_1h2p_contrib(delta_ij_tmp)
call H_apply_mrpt_1h2p(delta_ij_tmp,N_det)
delta_ij_local = 0.d0
call give_1h2p_contrib(delta_ij_local)
call H_apply_mrpt_1h2p(delta_ij_local,N_det)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det
do j = 1, N_det
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
accu(i_state) += delta_ij_local(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij_mrpt(j,i,i_state) += delta_ij_local(j,i,i_state)
enddo
enddo
second_order_pt_new_1h2p(i_state) = accu(i_state)
@ -134,15 +134,15 @@
print*, '1h2p = ',accu
! 2h1p
delta_ij_tmp = 0.d0
call give_2h1p_contrib(delta_ij_tmp)
call H_apply_mrpt_2h1p(delta_ij_tmp,N_det)
delta_ij_local = 0.d0
call give_2h1p_contrib(delta_ij_local)
call H_apply_mrpt_2h1p(delta_ij_local,N_det)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det
do j = 1, N_det
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
accu(i_state) += delta_ij_local(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij_mrpt(j,i,i_state) += delta_ij_local(j,i,i_state)
enddo
enddo
second_order_pt_new_2h1p(i_state) = accu(i_state)
@ -150,14 +150,14 @@
print*, '2h1p = ',accu
! 2h2p
!delta_ij_tmp = 0.d0
!call H_apply_mrpt_2h2p(delta_ij_tmp,N_det)
!delta_ij_local = 0.d0
!call H_apply_mrpt_2h2p(delta_ij_local,N_det)
!accu = 0.d0
!do i_state = 1, N_states
!do i = 1, N_det
! do j = 1, N_det
! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
! delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
! accu(i_state) += delta_ij_local(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
! delta_ij_mrpt(j,i,i_state) += delta_ij_local(j,i,i_state)
! enddo
!enddo
!second_order_pt_new_2h2p(i_state) = accu(i_state)

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
View File

@ -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))

17
plugins/dress_zmq/EZFIO.cfg
View File

@ -1,17 +0,0 @@
[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

2
plugins/dress_zmq/NEEDED_CHILDREN_MODULES
View File

@ -1 +1 @@
Selectors_full Generators_full ZMQ
ZMQ

55
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
@ -84,8 +84,7 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
!hole (k,1) = iand(psi_det_generators(k,1,i_generator), full_ijkl_bitmask(k))
!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))
!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

51
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
@ -24,7 +28,12 @@ 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
zmq_context = f77_zmq_ctx_new ()
@ -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

441
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
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
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)
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
parts_to_get(ind) -= 1
if(parts_to_get(ind) == 0) then
actually_computed(ind) = .true.
total_computed += 1
if(cur_cp == -1 .and. ind == N_det_generators) then
call wall_time(time)
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
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
@ -378,25 +358,51 @@ 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 :: 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
dress_jobs(i) = i
@ -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"
@ -439,8 +502,10 @@ 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
under_det = 0
cp_first_tooth = 0
@ -461,13 +526,41 @@ END_PROVIDER
end if
end do
end do
cps(:, N_cp) = 0d0
cp_first_tooth(N_cp) = comb_teeth+1
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
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))
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

62
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))
delta_ij = 0d0
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")
call ZMQ_dress(E_CI_before, dress, del, del_s2, abs(relative_error))
delta_ij(:,:,1) = del(:,:)
delta_ij(:,:,2) = del_s2(:,:)
deallocate(dress, del, del_s2)
! prevents re-providing if delta_ij_tmp is
! just being copied
if(N_det_delta_ij == N_det) then
allocate(dress(N_states), del(N_states, N_det_delta_ij), del_s2(N_states, N_det_delta_ij))
delta_ij_tmp = 0d0
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
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

6
plugins/dress_zmq/dressing_vector.irp.f
View File

@ -9,16 +9,16 @@
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
do k=1,N_states
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)
dressing_column_s(j,k) = delta_ij(k,j,2)
enddo
enddo
END_PROVIDER

58
plugins/dress_zmq/extra_functions.irp.f.example Normal file
View File

@ -0,0 +1,58 @@
BEGIN_PROVIDER [ integer, N_dress_int_buffer ]
&BEGIN_PROVIDER [ integer, N_dress_double_buffer ]
&BEGIN_PROVIDER [ integer, N_dress_det_buffer ]
implicit none
N_dress_int_buffer = 1
N_dress_double_buffer = 1
N_dress_det_buffer = 1
END_PROVIDER
subroutine delta_ij_done()
BEGIN_DOC
! This subroutine is executed on the master when the dressing has been computed,
! before the diagonalization.
END_DOC
end
subroutine dress_pulled(ind, int_buf, double_buf, det_buf, N_buf)
use bitmasks
implicit none
BEGIN_DOC
! Dress the contributions pulled from the slave.
END_DOC
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,*)
end
subroutine generator_start(i_gen, iproc)
implicit none
BEGIN_DOC
! This subroutine is executed on the slave before computing the contribution of a generator.
END_DOC
integer, intent(in) :: i_gen, iproc
integer :: i
end
subroutine generator_done(i_gen, int_buf, double_buf, det_buf, N_buf, iproc)
implicit none
BEGIN_DOC
! This subroutine is executed on the slave after computing the contribution of a generator.
END_DOC
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)
N_buf(:) = 1
int_buf(:) = 0
double_buf(:) = 0.d0
det_buf(:,:,:) = 0
end

326
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, cur_cp, 4, ZMQ_SNDMORE)
if(rc /= 4) stop "push"
rc = f77_zmq_send( zmq_socket_push, ind, 4, ZMQ_SNDMORE)
if(rc /= 4) 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, 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, delta_loc, 8*N_states*N_det*2, ZMQ_SNDMORE)
if(rc /= 8*N_states*N_det*2) stop "push"
rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0)
if(rc /= 4) stop "push"
rc = f77_zmq_send( zmq_socket_push, r4buf(1,1,2), 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, cur_cp, 4, 0)
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, 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

1
plugins/mrcc_sto/NEEDED_CHILDREN_MODULES
View File

@ -1 +0,0 @@
dress_zmq DavidsonDressed Psiref_CAS MRPT_Utils Perturbation MRCC_Utils

12
plugins/mrcc_sto/README.rst
View File

@ -1,12 +0,0 @@
========
mrcc_sto
========
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.

240
plugins/mrcc_sto/mrcc_sto.irp.f
View File

@ -1,240 +0,0 @@
program mrcc_sto
implicit none
BEGIN_DOC
! TODO
END_DOC
call dress_zmq()
call ezfio_set_mrcc_sto_energy(ci_energy_dressed(1))
end
BEGIN_PROVIDER [ double precision, hij_cache_, (N_det,Nproc) ]
&BEGIN_PROVIDER [ double precision, sij_cache_, (N_det,Nproc) ]
&BEGIN_PROVIDER [ double precision, dIa_hla_, (N_states,N_det,Nproc) ]
&BEGIN_PROVIDER [ double precision, dIa_sla_, (N_states,N_det,Nproc) ]
&BEGIN_PROVIDER [ integer, excs_ , (0:2,2,2,N_det,Nproc) ]
&BEGIN_PROVIDER [ double precision, phases_, (N_det, Nproc) ]
BEGIN_DOC
! temporay arrays for dress_with_alpha_buffer. Avoids reallocation.
END_DOC
END_PROVIDER
subroutine dress_with_alpha_buffer(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
!minilist : indices of determinants connected to alpha ( in psi_det_sorted )
!n_minilist : size of minilist
!alpha : alpha determinant
END_DOC
integer(bit_kind), intent(in) :: alpha(N_int,2), det_minilist(N_int, 2, n_minilist)
integer,intent(in) :: minilist(n_minilist), n_minilist, iproc, i_gen
double precision, intent(inout) :: delta_ij_loc(N_states,N_det,2)
integer :: i,j,k,l,m
integer :: degree1, degree2, degree
double precision :: hIk, hla, hIl, sla, dIk(N_states), dka(N_states), dIa(N_states), hka
double precision :: phase, phase2
integer :: exc(0:2,2,2)
integer :: h1,h2,p1,p2,s1,s2
integer(bit_kind) :: tmp_det(N_int,2), ctrl
integer :: i_state, k_sd, l_sd, m_sd, ll_sd, i_I
double precision :: Delta_E_inv(N_states)
double precision :: sdress, hdress
logical :: ok, ok2
integer :: canbediamond
PROVIDE mo_class
if(n_minilist == 1) return
do i=1,n_minilist
if(idx_non_ref_rev(minilist(i)) == 0) return
end do
if (perturbative_triples) then
PROVIDE one_anhil fock_virt_total fock_core_inactive_total one_creat
endif
canbediamond = 0
do l_sd=1,n_minilist
call get_excitation(det_minilist(1,1,l_sd),alpha,exc,degree1,phase,N_int)
call decode_exc(exc,degree1,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. degree1 == 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) then
canbediamond += 1
excs_(:,:,:,l_sd,iproc) = exc(:,:,:)
phases_(l_sd, iproc) = phase
else
phases_(l_sd, iproc) = 0d0
end if
!call i_h_j(alpha,det_minilist(1,1,l_sd),N_int,hij_cache_(l_sd,iproc))
!call get_s2(alpha,det_minilist(1,1,l_sd),N_int,sij_cache_(l_sd,iproc))
call i_h_j_s2(alpha,det_minilist(1,1,l_sd),N_int,hij_cache_(l_sd,iproc), sij_cache_(l_sd,iproc))
enddo
if(canbediamond <= 1) return
do i_I=1,N_det_ref
call get_excitation_degree(alpha,psi_ref(1,1,i_I),degree1,N_int)
if (degree1 > 4) then
cycle
endif
do i_state=1,N_states
dIa(i_state) = 0.d0
enddo
do k_sd=1,n_minilist
if(phases_(k_sd,iproc) == 0d0) cycle
call get_excitation_degree(psi_ref(1,1,i_I),det_minilist(1,1,k_sd),degree,N_int)
if (degree > 2) then
cycle
endif
!call get_excitation(det_minilist(1,1,k_sd),alpha,exc,degree2,phase,N_int)
phase = phases_(k_sd, iproc)
exc(:,:,:) = excs_(:,:,:,k_sd,iproc)
degree2 = exc(0,1,1) + exc(0,1,2)
call apply_excitation(psi_ref(1,1,i_I), exc, tmp_det, ok, N_int)
if((.not. ok) .and. (.not. perturbative_triples)) cycle
do i_state=1,N_states
dka(i_state) = 0.d0
enddo
ok2 = .false.
!do i_state=1,N_states
! !if(dka(i_state) == 0) cycle
! dIk(i_state) = dij(i_I, idx_non_ref_rev(minilist(k_sd)), i_state)
! if(dIk(i_state) /= 0d0) then
! ok2 = .true.
! endif
!enddo
!if(.not. ok2) cycle
if (ok) then
phase2 = 0d0
do l_sd=k_sd+1,n_minilist
if(phases_(l_sd, iproc) == 0d0) cycle
call get_excitation_degree(tmp_det,det_minilist(1,1,l_sd),degree,N_int)
if (degree == 0) then
do i_state=1,N_states
dIk(i_state) = dij(i_I, idx_non_ref_rev(minilist(k_sd)), i_state)
if(dIk(i_state) /= 0d0) then
if(phase2 == 0d0) call get_excitation(psi_ref(1,1,i_I),det_minilist(1,1,l_sd),exc,degree,phase2,N_int)
dka(i_state) = dij(i_I, idx_non_ref_rev(minilist(l_sd)), i_state) * phase * phase2
end if
end do
!call get_excitation(psi_ref(1,1,i_I),det_minilist(1,1,l_sd),exc,degree,phase2,N_int)
!do i_state=1,N_states
! if(dIk(i_state) /= 0d0) dka(i_state) = dij(i_I, idx_non_ref_rev(minilist(l_sd)), i_state) * phase * phase2
!enddo
exit
endif
enddo
else if (perturbative_triples) then
hka = hij_cache_(k_sd,iproc)
if (dabs(hka) > 1.d-12) then
call get_delta_e_dyall_general_mp(psi_ref(1,1,i_I),alpha,Delta_E_inv)
do i_state=1,N_states
ASSERT (Delta_E_inv(i_state) < 0.d0)
dka(i_state) = hka / Delta_E_inv(i_state)
enddo
endif
endif
if (perturbative_triples.and. (degree2 == 1) ) then
call i_h_j(psi_ref(1,1,i_I),tmp_det,N_int,hka)
hka = hij_cache_(k_sd,iproc) - hka
if (dabs(hka) > 1.d-12) then
call get_delta_e_dyall_general_mp(psi_ref(1,1,i_I),alpha,Delta_E_inv)
do i_state=1,N_states
ASSERT (Delta_E_inv(i_state) < 0.d0)
dka(i_state) = hka / Delta_E_inv(i_state)
enddo
endif
endif
do i_state=1,N_states
dIa(i_state) = dIa(i_state) + dIk(i_state) * dka(i_state)
enddo
enddo
ok2 = .false.
do i_state=1,N_states
if(dIa(i_state) /= 0d0) ok2 = .true.
enddo
if(.not. ok2) cycle
do l_sd=1,n_minilist
k_sd = minilist(l_sd)
hla = hij_cache_(l_sd,iproc)
sla = sij_cache_(l_sd,iproc)
do i_state=1,N_states
hdress = dIa(i_state) * hla * psi_ref_coef(i_I,i_state)
sdress = dIa(i_state) * sla * psi_ref_coef(i_I,i_state)
!!!$OMP ATOMIC
delta_ij_loc(i_state,k_sd,1) += hdress
!!!$OMP ATOMIC
delta_ij_loc(i_state,k_sd,2) += sdress
enddo
enddo
enddo
end subroutine
!! TESTS MINILIST
subroutine test_minilist(minilist, n_minilist, alpha)
use bitmasks
implicit none
integer, intent(in) :: n_minilist
integer(bit_kind),intent(in) :: alpha(N_int, 2)
integer, intent(in) :: minilist(n_minilist)
integer :: a, i, deg
integer :: refc(N_det), testc(N_det)
refc = 0
testc = 0
do i=1,N_det
call get_excitation_degree(psi_det(1,1,i), alpha, deg, N_int)
if(deg <= 2) refc(i) = refc(i) + 1
end do
do i=1,n_minilist
call get_excitation_degree(psi_det(1,1,minilist(i)), alpha, deg, N_int)
if(deg <= 2) then
testc(minilist(i)) += 1
else
stop "NON LINKED IN MINILIST"
end if
end do
do i=1,N_det
if(refc(i) /= testc(i)) then
print *, "MINILIST FAIL ", sum(refc), sum(testc), n_minilist
exit
end if
end do
end subroutine

175
plugins/mrcepa0/dressing.irp.f
View File

@ -74,118 +74,6 @@ BEGIN_PROVIDER [ double precision, mrcc_norm_acc, (0:N_det_non_ref, N_states) ]
END_PROVIDER
! BEGIN_PROVIDER [ double precision, delta_ij_mrcc_sto,(N_states,N_det_non_ref) ]
!&BEGIN_PROVIDER [ double precision, delta_ij_s2_mrcc_sto, (N_states,N_det_non_ref) ]
! use bitmasks
! implicit none
! integer :: gen, h, p, n, t, i, j, h1, h2, p1, p2, s1, s2, iproc
! integer(bit_kind) :: mask(N_int, 2), omask(N_int, 2)
! integer(bit_kind),allocatable :: buf(:,:,:)
! logical :: ok
! logical, external :: detEq
! integer, external :: omp_get_thread_num
! double precision :: coefs(N_det_non_ref), myCoef
! integer :: n_in_teeth
! double precision :: contrib(N_states), curn, in_teeth_step, curlim, curnorm
!
! contrib = 0d0
! read(*,*) n_in_teeth
! !n_in_teeth = 2
! in_teeth_step = 1d0 / dfloat(n_in_teeth)
! !double precision :: delta_ij_mrcc_tmp,(N_states,N_det_non_ref)
! !double precision :: delta_ij_s2_mrcc_tmp(N_states,N_det_non_ref)
!
! coefs = 0d0
! coefs(:mrcc_teeth(1,1)-1) = 1d0
!
! do i=1,N_mrcc_teeth
! print *, "TEETH SIZE", i, mrcc_teeth(i+1,1)-mrcc_teeth(i,1)
! if(mrcc_teeth(i+1,1) - mrcc_teeth(i,1) <= n_in_teeth) then
! coefs(mrcc_teeth(i,1):mrcc_teeth(i+1,1)-1) = 1d0
! else if(.false.) then
! curnorm = 0d0
! curn = 0.5d0
! curlim = curn / dfloat(n_in_teeth)
! do j=mrcc_teeth(i,1), mrcc_teeth(i+1,1)-1
! if(mrcc_norm_acc(j,1) >= curlim) then
! coefs(j) = 1d0
! curnorm += mrcc_norm(j,1)
! do while(mrcc_norm_acc(j,1) > curlim)
! curn += 1d0
! curlim = curn / dfloat(n_in_teeth)
! end do
! end if
! end do
! do j=mrcc_teeth(i,1), mrcc_teeth(i+1,1)-1
! coefs(j) = coefs(j) / curnorm ! 1d0 / norm computed in teeth
! end do
! else if(.true.) then
! coefs(mrcc_teeth(i,1):mrcc_teeth(i,1)+n_in_teeth-1) = 1d0 / mrcc_norm_acc(mrcc_teeth(i,1)+n_in_teeth-1, 1)
! else
! curnorm = 0d0
! n = mrcc_teeth(i+1,1) - mrcc_teeth(i,1)
! do j=1,n_in_teeth
! t = int((dfloat(j)-0.5d0) * dfloat(n) / dfloat(n_in_teeth)) + 1 + mrcc_teeth(i,1) - 1
! curnorm += mrcc_norm(t,1)
! coefs(t) = 1d0
! end do
! do j=mrcc_teeth(i,1), mrcc_teeth(i+1,1)-1
! coefs(j) = coefs(j) / curnorm ! 1d0 / norm computed in teeth
! end do
! end if
! !coefs(mrcc_teeth(i,1)) =
! end do
!
! !coefs = coefs * dfloat(N_det_generators)
!
!
! delta_ij_mrcc_sto = 0d0
! delta_ij_s2_mrcc_sto = 0d0
! PROVIDE dij
! provide hh_shortcut psi_det_size! lambda_mrcc
! !$OMP PARALLEL DO default(none) schedule(dynamic) &
! !$OMP shared(psi_ref, psi_non_ref, hh_exists, pp_exists, N_int, hh_shortcut) &
! !$OMP shared(N_det_generators, coefs,N_det_non_ref, delta_ij_mrcc_sto) &
! !$OMP shared(contrib,psi_det_generators, delta_ij_s2_mrcc_sto) &
! !$OMP private(i,j,curnorm,myCoef, h, n, mask, omask, buf, ok, iproc)
! do gen= 1,N_det_generators
! if(coefs(gen) == 0d0) cycle
! myCoef = coefs(gen)
! allocate(buf(N_int, 2, N_det_non_ref))
! iproc = omp_get_thread_num() + 1
! if(mod(gen, 1000) == 0) print *, "mrcc_sto ", gen, "/", N_det_generators
!
! do h=1, hh_shortcut(0)
! call apply_hole_local(psi_det_generators(1,1,gen), hh_exists(1, h), mask, ok, N_int)
! if(.not. ok) cycle
! omask = 0_bit_kind
! if(hh_exists(1, h) /= 0) omask = mask
! n = 1
! do p=hh_shortcut(h), hh_shortcut(h+1)-1
! call apply_particle_local(mask, pp_exists(1, p), buf(1,1,n), ok, N_int)
! if(ok) n = n + 1
! if(n > N_det_non_ref) stop "Buffer too small in MRCC..."
! end do
! n = n - 1
! if(n /= 0) then
! call mrcc_part_dress(delta_ij_mrcc_sto, delta_ij_s2_mrcc_sto, &
! gen,n,buf,N_int,omask,myCoef,contrib)
! endif
! end do
! deallocate(buf)
! end do
! !$OMP END PARALLEL DO
!
!
!
! curnorm = 0d0
! do j=1,N_det_non_ref
! curnorm += delta_ij_mrcc_sto(1,j)*delta_ij_mrcc_sto(1,j)
! end do
! print *, "NORM DELTA ", dsqrt(curnorm)
!
!END_PROVIDER
BEGIN_PROVIDER [ double precision, delta_ij_cancel, (N_states,N_det_non_ref) ]
@ -251,7 +139,7 @@ END_PROVIDER
&BEGIN_PROVIDER [ double precision, delta_ij_s2_mrcc, (N_states,N_det_non_ref) ]
use bitmasks
implicit none
integer :: gen, h, p, n, t, i, h1, h2, p1, p2, s1, s2, iproc
integer :: gen, h, p, n, t, i, h1, h2, p1, p2, s1, s2
integer(bit_kind) :: mask(N_int, 2), omask(N_int, 2)
integer(bit_kind),allocatable :: buf(:,:,:)
logical :: ok
@ -266,13 +154,15 @@ END_PROVIDER
delta_ij_s2_mrcc = 0d0
!$OMP PARALLEL DO default(none) schedule(dynamic) &
!$OMP PARALLEL default(none) &
!$OMP shared(contrib,psi_det_generators, N_det_generators, hh_exists, pp_exists, N_int, hh_shortcut) &
!$OMP shared(N_det_non_ref, N_det_ref, delta_ij_mrcc, delta_ij_s2_mrcc) &
!$OMP private(h, n, mask, omask, buf, ok, iproc)
!$OMP private(h, n, mask, omask, buf, ok,gen)
allocate(buf(N_int, 2, N_det_non_ref))
!$OMP DO schedule(dynamic)
do gen= 1, N_det_generators
allocate(buf(N_int, 2, N_det_non_ref))
iproc = omp_get_thread_num() + 1
if(mod(gen, 1000) == 0) print *, "mrcc ", gen, "/", N_det_generators
do h=1, hh_shortcut(0)
call apply_hole_local(psi_det_generators(1,1,gen), hh_exists(1, h), mask, ok, N_int)
@ -292,9 +182,12 @@ END_PROVIDER
endif
end do
deallocate(buf)
end do
!$OMP END PARALLEL DO
!$OMP END DO
deallocate(buf)
!$OMP END PARALLEL
END_PROVIDER
@ -502,7 +395,7 @@ subroutine mrcc_part_dress(delta_ij_, delta_ij_s2_, i_generator,n_selected,det_b
hka = hij_cache(idx_alpha(k_sd))
if (dabs(hka) > 1.d-12) then
call get_delta_e_dyall_general_mp(psi_ref(1,1,i_I),tq(1,1,i_alpha),Delta_E_inv)
do i_state=1,N_states
ASSERT (Delta_E_inv(i_state) < 0.d0)
dka(i_state) = hka / Delta_E_inv(i_state)
@ -510,7 +403,7 @@ subroutine mrcc_part_dress(delta_ij_, delta_ij_s2_, i_generator,n_selected,det_b
endif
endif
if (perturbative_triples.and. (degree2 == 1) ) then
call i_h_j(psi_ref(1,1,i_I),tmp_det,Nint,hka)
hka = hij_cache(idx_alpha(k_sd)) - hka
@ -521,14 +414,14 @@ subroutine mrcc_part_dress(delta_ij_, delta_ij_s2_, i_generator,n_selected,det_b
dka(i_state) = hka / Delta_E_inv(i_state)
enddo
endif
endif
do i_state=1,N_states
dIa(i_state) = dIa(i_state) + dIk(i_state) * dka(i_state)
enddo
enddo
do i_state=1,N_states
ci_inv(i_state) = psi_ref_coef_inv(i_I,i_state)
enddo
@ -542,13 +435,13 @@ subroutine mrcc_part_dress(delta_ij_, delta_ij_s2_, i_generator,n_selected,det_b
enddo
enddo
do i_state=1,N_states
do l_sd=1,idx_alpha(0)
k_sd = idx_alpha(l_sd)
hdress = dIa_hla(i_state,k_sd) * psi_ref_coef(i_I,i_state)
sdress = dIa_sla(i_state,k_sd) * psi_ref_coef(i_I,i_state)
!!$OMP ATOMIC
!$OMP ATOMIC
contrib(i_state) += hdress * psi_coef(dressed_column_idx(i_state), i_state) * psi_non_ref_coef(k_sd, i_state)
contrib(i_state) += hdress * psi_non_ref_coef(k_sd, i_state)
!$OMP ATOMIC
delta_ij_(i_state,k_sd) += hdress
!$OMP ATOMIC
@ -581,7 +474,7 @@ 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 +487,10 @@ 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
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(:)
@ -610,21 +502,7 @@ END_PROVIDER
use bitmasks
implicit none
integer :: i, j, i_state
!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc, 4=stoch
! if(mrmode == 4) then
! do j = 1, N_det_non_ref
! do i_state = 1, N_states
! delta_ij(i_state,j) = delta_ij_mrcc_sto(i_state,j)
! delta_ij_s2(i_state,j) = delta_ij_s2_mrcc_sto(i_state,j)
! enddo
! end do
! else if(mrmode == 10) then
! do j = 1, N_det_non_ref
! do i_state = 1, N_states
! delta_ij(i_state,j) = delta_ij_mrsc2(i_state,j)
! delta_ij_s2(i_state,j) = delta_ij_s2_mrsc2(i_state,j)
! enddo
! end do
!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc 5=mrcc_stoch
if(mrmode == 5) then
do j = 1, N_det_non_ref
do i_state = 1, N_states
@ -657,13 +535,6 @@ END_PROVIDER
stop "invalid mrmode"
end if
!if(mrmode == 2 .or. mrmode == 3) then
! do j = 1, N_det_non_ref
! do i_state = 1, N_states
! delta_ij(i_state,j) += delta_ij_cancel(i_state,j)
! enddo
! end do
!end if
END_PROVIDER

8
plugins/mrcepa0/dressing_slave.irp.f
View File

@ -450,15 +450,15 @@ subroutine mrsc2_dressing_collector(zmq_socket_pull,delta_ij_,delta_ij_s2_)
do l=1, n(1)
do i_state=1,N_states
delta_ij_(i_state,idx(l,1)) += delta(i_state,l,1) * psi_ref_coef(i_I,i_state) * c0(i_state)
delta_ij_s2_(i_state,idx(l,1)) += delta_s2(i_state,l,1) * psi_ref_coef(i_I,i_state) * c0(i_state)
delta_ij_(i_state,idx(l,1)) += delta(i_state,l,1) * psi_ref_coef(i_I,i_state)
delta_ij_s2_(i_state,idx(l,1)) += delta_s2(i_state,l,1) * psi_ref_coef(i_I,i_state)
end do
end do
do l=1, n(2)
do i_state=1,N_states
delta_ij_(i_state,idx(l,2)) += delta(i_state,l,2) * psi_ref_coef(J,i_state) * c0(i_state)
delta_ij_s2_(i_state,idx(l,2)) += delta_s2(i_state,l,2) * psi_ref_coef(J,i_state) * c0(i_state)
delta_ij_(i_state,idx(l,2)) += delta(i_state,l,2) * psi_ref_coef(J,i_state)
delta_ij_s2_(i_state,idx(l,2)) += delta_s2(i_state,l,2) * psi_ref_coef(J,i_state)
end do
end do

10
plugins/mrcepa0/dressing_vector.irp.f
View File

@ -15,17 +15,11 @@
do k=1,N_states
l = dressed_column_idx(k)
f = 1.d0/psi_coef(l,k)
do jj = 1, n_det_non_ref
j = idx_non_ref(jj)
dressing_column_h(j,k) = delta_ij (k,jj) * f
dressing_column_s(j,k) = delta_ij_s2(k,jj) * f
dressing_column_h(j,k) = delta_ij (k,jj)
dressing_column_s(j,k) = delta_ij_s2(k,jj)
enddo
tmp = u_dot_v(dressing_column_h(1,k), psi_coef(1,k), N_det)
dressing_column_h(l,k) -= tmp * f
tmp = u_dot_v(dressing_column_s(1,k), psi_coef(1,k), N_det)
dressing_column_s(l,k) -= tmp * f
enddo
! stop
END_PROVIDER

2
plugins/mrcepa0/mrcc.irp.f
View File

@ -7,7 +7,7 @@ program mrsc2sub
mrmode = 3
read_wf = .True.
SOFT_TOUCH read_wf
SOFT_TOUCH read_wf
call set_generators_bitmasks_as_holes_and_particles
if (.True.) then
integer :: i,j

27
plugins/mrcepa0/mrcc_omp.irp.f
View File

@ -1,27 +0,0 @@
program mrsc2sub
implicit none
double precision, allocatable :: energy(:)
allocate (energy(N_states))
!!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
mrmode = 4
read_wf = .True.
SOFT_TOUCH read_wf
call set_generators_bitmasks_as_holes_and_particles
if (.True.) then
integer :: i,j
do j=1,N_states
do i=1,N_det
psi_coef(i,j) = CI_eigenvectors(i,j)
enddo
enddo
SOFT_TOUCH psi_coef
endif
call run(N_states,energy)
if(do_pt2)then
call run_pt2(N_states,energy)
endif
deallocate(energy)
end

20
plugins/mrcepa0/mrcc_stoch_routines.irp.f
View File

@ -43,6 +43,7 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
call write_double(6,relative_error,"Target relative error")
print *, '========== ================= ================= ================='
print *, ' Samples Energy Stat. Error Seconds '
print *, '========== ================= ================= ================='
@ -335,7 +336,7 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
print '(I5,F15.7,E12.4,F10.2)', cur_cp, E(mrcc_stoch_istate)+E0+avg, eqt, time-timeInit
end if
if (((dabs(eqt)/(E(mrcc_stoch_istate)+E0+avg) < relative_error) .and. cps_N(cur_cp) >= 10) .or. total_computed == N_det_generators) then
if (( (dabs(eqt/(E(mrcc_stoch_istate)+E0+avg)) < relative_error) .and. (cps_N(cur_cp) >= 10) ) .or. total_computed == N_det_generators) then
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
call sleep(1)
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
@ -399,12 +400,13 @@ end function
&BEGIN_PROVIDER [ integer, comb_teeth ]
&BEGIN_PROVIDER [ integer, N_cps_max ]
implicit none
integer :: comb_per_cp
comb_teeth = 16
N_cps_max = 64
!comb_per_cp = 64
! comb_per_cp = 64
gen_per_cp = (N_det_generators / N_cps_max) + 1
N_cps_max += 1
!N_cps_max = N_det_generators / comb_per_cp + 1
! N_cps_max += 1
N_cps_max = N_det_generators / gen_per_cp + 1
END_PROVIDER
@ -524,6 +526,11 @@ subroutine get_comb_val(stato, detail, cur_cp, val)
val = 0d0
first = cp_first_tooth(cur_cp)
!TODO : check
if (first == 0) then
return
endif
do j = comb_teeth, first, -1
!DIR$ FORCEINLINE
k = mrcc_find(curs, mrcc_cweight,size(mrcc_cweight), first_det_of_teeth(j), first_det_of_teeth(j+1))
@ -560,7 +567,7 @@ subroutine add_comb(com, computed, cp, N, tbc)
implicit none
double precision, intent(in) :: com
integer, intent(inout) :: N
double precision, intent(inout) :: cp(N_det_non_ref)
double precision, intent(inout) :: cp(N_det_generators)
logical, intent(inout) :: computed(N_det_generators)
integer, intent(inout) :: tbc(N_det_generators)
integer :: i, k, l, dets(comb_teeth)
@ -589,7 +596,7 @@ end subroutine
&BEGIN_PROVIDER [ double precision, mrcc_cweight_cache, (N_det_generators) ]
&BEGIN_PROVIDER [ double precision, fractage, (comb_teeth) ]
&BEGIN_PROVIDER [ double precision, comb_step ]
&BEGIN_PROVIDER [ integer, first_det_of_teeth, (comb_teeth+1) ]
&BEGIN_PROVIDER [ integer, first_det_of_teeth, (0:comb_teeth+1) ]
&BEGIN_PROVIDER [ integer, first_det_of_comb ]
&BEGIN_PROVIDER [ integer, tooth_of_det, (N_det_generators) ]
implicit none
@ -648,6 +655,7 @@ end subroutine
end do
first_det_of_teeth(comb_teeth+1) = N_det_generators + 1
first_det_of_teeth(1) = first_det_of_comb
first_det_of_teeth(0) = 1
if(first_det_of_teeth(1) /= first_det_of_comb) then

4
plugins/mrcepa0/mrcc_zmq.irp.f
View File

@ -6,6 +6,10 @@ program mrsc2sub
!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
mrmode = 5
threshold_generators = 1.d0
threshold_selectors = 1.d0
TOUCH threshold_generators threshold_selectors
read_wf = .True.
SOFT_TOUCH read_wf
call set_generators_bitmasks_as_holes_and_particles

17
plugins/read_integral/Gen_Ezfio_from_integral.sh
View File

@ -1,17 +0,0 @@
#!/bin/bash
ezfio=$1
# Create the integral
echo 'Create Integral'
echo 'Create EZFIO'
read nel nmo natom <<< $(cat param)
read e_nucl <<< $(cat e_nuc)
./create_ezfio.py $ezfio $nel $natom $nmo $e_nucl
#Handle the orbital consitensy check
qp_edit -c $ezfio &> /dev/null
cp $ezfio/{ao,mo}_basis/ao_md5
#Read the integral
echo 'Read Integral'
qp_run read_integrals_mo $ezfio

6
plugins/shiftedbk/EZFIO.cfg
View File

@ -3,6 +3,11 @@ type: double precision
doc: Calculated energy
interface: ezfio
[energy_pt2]
type: double precision
doc: Calculated energy with pt2 contribution
interface: ezfio
[thresh_dressed_ci]
type: Threshold
doc: Threshold on the convergence of the dressed CI energy
@ -20,3 +25,4 @@ type: Perturbation
doc: Type of zeroth-order Hamiltonian [ EN | Barycentric ]
interface: ezfio,provider,ocaml
default: EN

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

@ -3,7 +3,14 @@ program shifted_bk
BEGIN_DOC
! TODO
END_DOC
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 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

288
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
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 dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minilist, det_minilist, n_minilist, alpha, iproc)
use bitmasks
implicit none
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

212
scripts/ezfio_interface/qp_convert_output_to_ezfio.py
View File

@ -93,6 +93,7 @@ def write_ezfio(res, filename):
coord_y.append(a.coord[1] / a0)
coord_z.append(a.coord[2] / a0)
# ~#~#~#~#~ #
# W r i t e #
# ~#~#~#~#~ #
@ -126,9 +127,6 @@ def write_ezfio(res, filename):
coefficient = []
exponent = []
res.clean_contractions()
res.convert_to_cartesian()
# ~#~#~#~#~#~#~ #
# P a r s i n g #
# ~#~#~#~#~#~#~ #
@ -263,159 +261,75 @@ def write_ezfio(res, filename):
ezfio.set_mo_basis_mo_occ(OccNum)
ezfio.set_mo_basis_mo_coef(MoMatrix)
# ______ _
# | ___ \ | |
# | |_/ /__ ___ _ _ __| | ___
# | __/ __|/ _ \ | | |/ _` |/ _ \
# | | \__ \ __/ |_| | (_| | (_) |
# \_| |___/\___|\__,_|\__,_|\___/
#
# INPUT
# {% for lanel,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%}
# {len(l_param) # list of parameter aka n_max_bock_max(n)}
# {% for coef,n,zeta for l_param}
# {coef,n, zeta}
# OUTPUT
# Local are 1 array padded by max(n_max_block) when l == 0 (output:k_loc_max)
# v_k[n-2][atom] = value
#Non Local are 2 array padded with max of lmax_block when l!=0 (output:lmax+1) and max(n_max_block)whem l !=0 (kmax)
# v_kl[l][n-2][atom] = value
def pad(array, size, value=0):
new_array = array
for add in xrange(len(array), size):
new_array.append(value)
return new_array
def parse_str(pseudo_str):
'''Return 4d array atom,l,n, attribute (attribute is coef, n, zeta)'''
matrix = []
array_l_max_block = []
array_z_remove = []
for block in [b for b in pseudo_str.split('\n\n') if b]:
#First element is header, the rest are l_param
array_party = [i for i in re.split(r"\n\d+\n", block) if i]
z_remove, l_max_block = map(int, array_party[0].split()[-2:])
array_l_max_block.append(l_max_block)
array_z_remove.append(z_remove)
x = []
for l in array_party[1:]:
y = []
for coef_n_zeta in l.split('\n'):
z = coef_n_zeta.split()
if z : y.append(z)
x.append(y)
matrix.append(x)
return (matrix, array_l_max_block, array_z_remove)
def get_local_stuff(matrix):
matrix_local_unpad = [atom[0] for atom in matrix]
k_loc_max = max(len(i) for i in matrix_local_unpad)
matrix_local = [ pad(ll, k_loc_max, [0., 2, 0.]) for ll in matrix_local_unpad]
m_coef = [[float(i[0]) for i in atom] for atom in matrix_local]
m_n = [[int(i[1]) - 2 for i in atom] for atom in matrix_local]
m_zeta = [[float(i[2]) for i in atom] for atom in matrix_local]
return (k_loc_max, m_coef, m_n, m_zeta)
def get_non_local_stuff(matrix):
matrix_unlocal_unpad = [atom[1:] for atom in matrix]
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)]
matrix_unlocal = [ pad(ll, l_max_block, empty_row) for ll in matrix_unlocal_semipaded ]
m_coef_noloc = [[[float(k[0]) for k in j] for j in i] for i in matrix_unlocal]
m_n_noloc = [[[int(k[1]) - 2 for k in j] for j in i] for i in matrix_unlocal]
m_zeta_noloc = [[[float(k[2]) for k in j] for j in i] for i in matrix_unlocal]
return (l_max_block, k_max, m_coef_noloc, m_n_noloc, m_zeta_noloc)
try:
pseudo_str = []
label = ezfio.get_nuclei_nucl_label()
lmax = 0
nucl_charge_remove = []
klocmax = 0
kmax = 0
nucl_num = len(res.geometry)
for ecp in res.pseudo:
pseudo_str += [ "%(label)s GEN %(zcore)d %(lmax)d" % { "label": label[ ecp["atom"]-1 ],
"zcore": ecp["zcore"], "lmax": ecp["lmax"] } ]
lmax = ecp["lmax"]
for l in [lmax] + list(range(0,lmax)):
pseudo_str += [ "%d"%len(ecp[str(l)]) ]
for t in ecp[str(l)]:
pseudo_str += [ "%f %d %f"%t ]
pseudo_str += [""]
pseudo_str = "\n".join(pseudo_str)
matrix, array_l_max_block, array_z_remove = parse_str(pseudo_str)
array_z_remove = map(float,array_z_remove)
lmax_local = ecp['lmax']
lmax = max(lmax_local,lmax)
nucl_charge_remove.append(ecp['zcore'])
klocmax = max(klocmax, len(ecp[str(lmax_local)]))
for l in range(lmax_local):
kmax = max(kmax,len(ecp[str(l)]))
lmax = lmax-1
ezfio.set_pseudo_pseudo_lmax(lmax)
ezfio.set_pseudo_nucl_charge_remove(nucl_charge_remove)
ezfio.set_pseudo_pseudo_klocmax(klocmax)
ezfio.set_pseudo_pseudo_kmax(kmax)
pseudo_n_k = [ [ 0 for _ in range(nucl_num) ] for _ in range(klocmax) ]
pseudo_v_k = [ [ 0. for _ in range(nucl_num) ] for _ in range(klocmax) ]
pseudo_dz_k = [ [ 0. for _ in range(nucl_num) ] for _ in range(klocmax) ]
pseudo_n_kl = [ [ [ 0 for _ in range(nucl_num) ] for _ in range(kmax) ] for _ in range(lmax+1) ]
pseudo_v_kl = [ [ [ 0. for _ in range(nucl_num) ] for _ in range(kmax) ] for _ in range(lmax+1) ]
pseudo_dz_kl = [ [ [ 0. for _ in range(nucl_num) ] for _ in range(kmax) ] for _ in range(lmax+1) ]
for ecp in res.pseudo:
lmax_local = ecp['lmax']
klocmax = len(ecp[str(lmax_local)])
atom = ecp['atom']-1
for kloc in range(klocmax):
try:
v, n, dz = ecp[str(lmax_local)][kloc]
pseudo_n_k[kloc][atom] = n-2
pseudo_v_k[kloc][atom] = v
pseudo_dz_k[kloc][atom] = dz
except:
pass
for l in range(lmax_local):
for k in range(kmax):
try:
v, n, dz = ecp[str(l)][k]
pseudo_n_kl[l][k][atom] = n-2
pseudo_v_kl[l][k][atom] = v
pseudo_dz_kl[l][k][atom] = dz
except:
pass
ezfio.set_pseudo_pseudo_n_k(pseudo_n_k)
ezfio.set_pseudo_pseudo_v_k(pseudo_v_k)
ezfio.set_pseudo_pseudo_dz_k(pseudo_dz_k)
ezfio.set_pseudo_pseudo_n_kl(pseudo_n_kl)
ezfio.set_pseudo_pseudo_v_kl(pseudo_v_kl)
ezfio.set_pseudo_pseudo_dz_kl(pseudo_dz_kl)
n_alpha = res.num_alpha
n_beta = res.num_beta
for i in range(nucl_num):
charge[i] -= nucl_charge_remove[i]
n_alpha -= nucl_charge_remove[i]/2
n_beta -= nucl_charge_remove[i]/2
ezfio.set_nuclei_nucl_charge(charge)
ezfio.set_electrons_elec_alpha_num(n_alpha)
ezfio.set_electrons_elec_beta_num(n_beta)
except:
raise
ezfio.set_pseudo_do_pseudo(False)
else:
ezfio.set_pseudo_do_pseudo(True)
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
# Z _ e f f , a l p h a / b e t a _ e l e c #
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
ezfio.set_pseudo_nucl_charge_remove(array_z_remove)
charge = ezfio.get_nuclei_nucl_charge()
charge = [ i - j for i, j in zip(charge, array_z_remove) ]
ezfio.set_nuclei_nucl_charge (charge)
import math
num_elec_diff = sum(array_z_remove)/2
nalpha = ezfio.get_electrons_elec_alpha_num() - num_elec_diff
nbeta = ezfio.get_electrons_elec_beta_num() - num_elec_diff
ezfio.set_electrons_elec_alpha_num(nalpha)
ezfio.set_electrons_elec_beta_num( nbeta )
# Change all the array 'cause EZFIO
# v_kl (v, l) => v_kl(l,v)
# v_kl => zip(*_v_kl)
# [[7.0, 79.74474797, -49.45159098], [1.0, 5.41040609, -4.60151975]]
# [(7.0, 1.0), (79.74474797, 5.41040609), (-49.45159098, -4.60151975)]
# ~#~#~#~#~ #
# L o c a l #
# ~#~#~#~#~ #
klocmax, m_coef, m_n, m_zeta = get_local_stuff(matrix)
ezfio.pseudo_pseudo_klocmax = klocmax
ezfio.pseudo_pseudo_v_k = zip(*m_coef)
ezfio.pseudo_pseudo_n_k = zip(*m_n)
ezfio.pseudo_pseudo_dz_k = zip(*m_zeta)
# ~#~#~#~#~#~#~#~#~ #
# N o n _ L o c a l #
# ~#~#~#~#~#~#~#~#~ #
l_max_block, k_max, m_coef_noloc, m_n_noloc, m_zeta_noloc = get_non_local_stuff(
matrix)
ezfio.pseudo_pseudo_lmax = l_max_block - 1
ezfio.pseudo_pseudo_kmax = k_max
ezfio.pseudo_pseudo_v_kl = zip(*m_coef_noloc)
ezfio.pseudo_pseudo_n_kl = zip(*m_n_noloc)
ezfio.pseudo_pseudo_dz_kl = zip(*m_zeta_noloc)
def get_full_path(file_path):

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

3
src/Determinants/density_matrix.irp.f
View File

@ -347,7 +347,8 @@ subroutine set_natural_mos
double precision, allocatable :: tmp(:,:)
label = "Natural"
call mo_as_svd_vectors_of_mo_matrix(one_body_dm_mo,size(one_body_dm_mo,1),mo_tot_num,mo_tot_num,label)
call mo_as_svd_vectors_of_mo_matrix_eig(one_body_dm_mo,size(one_body_dm_mo,1),mo_tot_num,mo_tot_num,mo_occ,label)
soft_touch mo_occ
end
subroutine save_natural_mos

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

59
src/MO_Basis/utils.irp.f
View File

@ -157,6 +157,65 @@ subroutine mo_as_svd_vectors_of_mo_matrix(matrix,lda,m,n,label)
mo_label = label
end
subroutine mo_as_svd_vectors_of_mo_matrix_eig(matrix,lda,m,n,eig,label)
implicit none
integer,intent(in) :: lda,m,n
character*(64), intent(in) :: label
double precision, intent(in) :: matrix(lda,n)
double precision, intent(out) :: eig(m)
integer :: i,j
double precision :: accu
double precision, allocatable :: mo_coef_new(:,:), U(:,:),D(:), A(:,:), Vt(:,:), work(:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, U, Vt, A
call write_time(6)
if (m /= mo_tot_num) then
print *, irp_here, ': Error : m/= mo_tot_num'
stop 1
endif
allocate(A(lda,n),U(lda,n),mo_coef_new(ao_num,m),D(m),Vt(lda,n))
do j=1,n
do i=1,m
A(i,j) = matrix(i,j)
enddo
enddo
mo_coef_new = mo_coef
call svd(A,lda,U,lda,D,Vt,lda,m,n)
write (6,'(A)') 'MOs are now **'//trim(label)//'**'
write (6,'(A)') ''
write (6,'(A)') 'Eigenvalues'
write (6,'(A)') '-----------'
write (6,'(A)') ''
write (6,'(A)') '======== ================ ================'
write (6,'(A)') ' MO Eigenvalue Cumulative '
write (6,'(A)') '======== ================ ================'
accu = 0.d0
do i=1,m
accu = accu + D(i)
write (6,'(I8,1X,F16.10,1X,F16.10)') i,D(i), accu
enddo
write (6,'(A)') '======== ================ ================'
write (6,'(A)') ''
call dgemm('N','N',ao_num,m,m,1.d0,mo_coef_new,size(mo_coef_new,1),U,size(U,1),0.d0,mo_coef,size(mo_coef,1))
do i=1,m
eig(i) = D(i)
enddo
deallocate(A,mo_coef_new,U,Vt,D)
call write_time(6)
mo_label = label
end
subroutine mo_as_eigvectors_of_mo_matrix_sort_by_observable(matrix,observable,n,m,label)
implicit none
integer,intent(in) :: n,m

4
src/ZMQ/utils.irp.f
View File

@ -246,7 +246,7 @@ IRP_ENDIF
! stop 'Unable to set ZMQ_RCVBUF on pull socket'
! endif
rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,nproc,4)
rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,1,4)
if (rc /= 0) then
stop 'Unable to set ZMQ_RCVHWM on pull socket'
endif
@ -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,1,4)
if (rc /= 0) then
stop 'Unable to set ZMQ_SNDHWM on push socket'
endif

42
tests/bats/mrcepa0.bats
View File

@ -18,9 +18,27 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set_file TMP
energy="$(ezfio get mrcepa0 energy_pt2)"
rm -rf TMP
eq $energy -76.2382119593927 1.e-4
eq $energy -76.2379929298452 1.e-4
}
#@test "MRCC-stoch H2O cc-pVDZ" {
# INPUT=h2o.ezfio
# EXE=mrcc_zmq
# test_exe $EXE || skip
# qp_edit -c $INPUT
# ezfio set_file $INPUT
# ezfio set determinants threshold_generators 1.
# ezfio set determinants threshold_selectors 1.
# ezfio set determinants read_wf True
# ezfio set mrcepa0 lambda_type 1
# ezfio set mrcepa0 n_it_max_dressed_ci 3
# cp -r $INPUT TMP ; qp_run $EXE TMP
# ezfio set_file TMP
# energy="$(ezfio get mrcepa0 energy_pt2)"
# rm -rf TMP
# eq $energy -76.2379929298452 1.e-4
#}
@test "MRCC H2O cc-pVDZ" {
INPUT=h2o.ezfio
EXE=mrcc
@ -36,9 +54,27 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set_file TMP
energy="$(ezfio get mrcepa0 energy_pt2)"
rm -rf TMP
eq $energy -76.2381753982902 1.e-4
eq $energy -76.2379517543157 1.e-4
}
#@test "MRCC-stoch H2O cc-pVDZ" {
# INPUT=h2o.ezfio
# EXE=mrcc_zmq
# test_exe $EXE || skip
# qp_edit -c $INPUT
# ezfio set_file $INPUT
# ezfio set determinants threshold_generators 1.
# ezfio set determinants threshold_selectors 1.
# ezfio set determinants read_wf True
# ezfio set mrcepa0 lambda_type 0
# ezfio set mrcepa0 n_it_max_dressed_ci 3
# cp -r $INPUT TMP ; qp_run $EXE TMP
# ezfio set_file TMP
# energy="$(ezfio get mrcepa0 energy_pt2)"
# rm -rf TMP
# eq $energy -76.2379517543157 1.e-4
#}
@test "MRSC2 H2O cc-pVDZ" {
INPUT=h2o.ezfio
EXE=mrsc2
@ -72,6 +108,6 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set_file TMP
energy="$(ezfio get mrcepa0 energy_pt2)"
rm -rf TMP
eq $energy -76.2411825032868 2.e-4
eq $energy -76.2407388142333 2.e-4
}

2
tests/bats_to_sh.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python
#!/usr/bin/env python2
import sys