mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 14:01:46 +02:00
Merge branch 'alpha_factory' of github.com:garniron/quantum_package
This commit is contained in:
commit
02ff02256d
@ -32,7 +32,7 @@ OPENMP : 1 ; Append OpenMP flags
|
|||||||
#
|
#
|
||||||
[OPT]
|
[OPT]
|
||||||
FC : -traceback
|
FC : -traceback
|
||||||
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g
|
FCFLAGS : -xAVX -O2 -ip -ftz -g
|
||||||
|
|
||||||
# Profiling flags
|
# Profiling flags
|
||||||
#################
|
#################
|
||||||
|
@ -31,8 +31,8 @@ OPENMP : 1 ; Append OpenMP flags
|
|||||||
# -ftz : Flushes denormal results to zero
|
# -ftz : Flushes denormal results to zero
|
||||||
#
|
#
|
||||||
[OPT]
|
[OPT]
|
||||||
FCFLAGS : -xAVX -O2 -ip -ftz -g -traceback
|
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g -traceback
|
||||||
|
# !xAVX
|
||||||
# Profiling flags
|
# Profiling flags
|
||||||
#################
|
#################
|
||||||
#
|
#
|
||||||
|
@ -71,7 +71,6 @@ subroutine select_connected(i_generator,E0,pt2,b,subset)
|
|||||||
hole_mask(k,2) = iand(generators_bitmask(k,2,s_hole,l), psi_det_generators(k,2,i_generator))
|
hole_mask(k,2) = iand(generators_bitmask(k,2,s_hole,l), psi_det_generators(k,2,i_generator))
|
||||||
particle_mask(k,1) = iand(generators_bitmask(k,1,s_part,l), not(psi_det_generators(k,1,i_generator)) )
|
particle_mask(k,1) = iand(generators_bitmask(k,1,s_part,l), not(psi_det_generators(k,1,i_generator)) )
|
||||||
particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) )
|
particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) )
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
call select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b,subset)
|
call select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b,subset)
|
||||||
enddo
|
enddo
|
||||||
@ -299,7 +298,8 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
|
|||||||
particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1))
|
particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1))
|
||||||
particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2))
|
particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2))
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
|
||||||
integer :: N_holes(2), N_particles(2)
|
integer :: N_holes(2), N_particles(2)
|
||||||
integer :: hole_list(N_int*bit_kind_size,2)
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integer :: hole_list(N_int*bit_kind_size,2)
|
||||||
integer :: particle_list(N_int*bit_kind_size,2)
|
integer :: particle_list(N_int*bit_kind_size,2)
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||||||
|
39
plugins/dress_zmq/EZFIO.cfg
Normal file
39
plugins/dress_zmq/EZFIO.cfg
Normal file
@ -0,0 +1,39 @@
|
|||||||
|
[lambda_type]
|
||||||
|
type: Positive_int
|
||||||
|
doc: lambda type
|
||||||
|
interface: ezfio,provider,ocaml
|
||||||
|
default: 0
|
||||||
|
|
||||||
|
[energy]
|
||||||
|
type: double precision
|
||||||
|
doc: Calculated energy
|
||||||
|
interface: ezfio
|
||||||
|
|
||||||
|
[energy_pt2]
|
||||||
|
type: double precision
|
||||||
|
doc: Calculated energy with PT2 contribution
|
||||||
|
interface: ezfio
|
||||||
|
|
||||||
|
[perturbative_triples]
|
||||||
|
type: logical
|
||||||
|
doc: Compute perturbative contribution of the Triples
|
||||||
|
interface: ezfio,provider,ocaml
|
||||||
|
default: false
|
||||||
|
|
||||||
|
[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
Normal file
2
plugins/dress_zmq/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1,2 @@
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|||||||
|
Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils ZMQ DavidsonDressed
|
||||||
|
|
12
plugins/dress_zmq/README.rst
Normal file
12
plugins/dress_zmq/README.rst
Normal file
@ -0,0 +1,12 @@
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|||||||
|
=========
|
||||||
|
dress_zmq
|
||||||
|
=========
|
||||||
|
|
||||||
|
Needed Modules
|
||||||
|
==============
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||||||
|
.. Do not edit this section It was auto-generated
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||||||
|
.. by the `update_README.py` script.
|
||||||
|
Documentation
|
||||||
|
=============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
1220
plugins/dress_zmq/alpha_factory.irp.f
Normal file
1220
plugins/dress_zmq/alpha_factory.irp.f
Normal file
File diff suppressed because it is too large
Load Diff
134
plugins/dress_zmq/dress_general.irp.f
Normal file
134
plugins/dress_zmq/dress_general.irp.f
Normal file
@ -0,0 +1,134 @@
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|||||||
|
|
||||||
|
|
||||||
|
subroutine run(N_st,energy)
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
integer, intent(in) :: N_st
|
||||||
|
double precision, intent(out) :: energy(N_st)
|
||||||
|
|
||||||
|
integer :: i,j
|
||||||
|
|
||||||
|
double precision :: E_new, E_old, delta_e
|
||||||
|
integer :: iteration
|
||||||
|
|
||||||
|
integer :: n_it_dress_max
|
||||||
|
double precision :: thresh_dress
|
||||||
|
double precision, allocatable :: lambda(:)
|
||||||
|
allocate (lambda(N_states))
|
||||||
|
|
||||||
|
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
|
||||||
|
psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
SOFT_TOUCH psi_coef ci_energy_dressed
|
||||||
|
call write_double(6,ci_energy_dressed(1),"Final dress energy")
|
||||||
|
call ezfio_set_dress_zmq_energy(ci_energy_dressed(1))
|
||||||
|
call save_wavefunction
|
||||||
|
else
|
||||||
|
E_new = 0.d0
|
||||||
|
delta_E = 1.d0
|
||||||
|
iteration = 0
|
||||||
|
lambda = 1.d0
|
||||||
|
do while (delta_E > thresh_dress)
|
||||||
|
iteration += 1
|
||||||
|
print *, '==============================================='
|
||||||
|
print *, 'Iteration', iteration, '/', n_it_dress_max
|
||||||
|
print *, '==============================================='
|
||||||
|
print *, ''
|
||||||
|
E_old = dress_e0_denominator(1) !sum(ci_energy_dressed(1:N_states))
|
||||||
|
do i=1,N_st
|
||||||
|
call write_double(6,ci_energy_dressed(i),"Energy")
|
||||||
|
enddo
|
||||||
|
call diagonalize_ci_dressed(lambda)
|
||||||
|
E_new = dress_e0_denominator(1) !sum(ci_energy_dressed(1:N_states))
|
||||||
|
|
||||||
|
delta_E = (E_new - E_old)/dble(N_states)
|
||||||
|
print *, ''
|
||||||
|
call write_double(6,thresh_dress,"thresh_dress")
|
||||||
|
call write_double(6,delta_E,"delta_E")
|
||||||
|
delta_E = dabs(delta_E)
|
||||||
|
call save_wavefunction
|
||||||
|
call ezfio_set_dress_zmq_energy(ci_energy_dressed(1))
|
||||||
|
if (iteration >= n_it_dress_max) then
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
call write_double(6,ci_energy_dressed(1),"Final energy")
|
||||||
|
endif
|
||||||
|
energy(1:N_st) = ci_energy_dressed(1:N_st)
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
subroutine print_cas_coefs
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
integer :: i,j
|
||||||
|
print *, 'CAS'
|
||||||
|
print *, '==='
|
||||||
|
do i=1,N_det_cas
|
||||||
|
print *, (psi_cas_coef(i,j), j=1,N_states)
|
||||||
|
call debug_det(psi_cas(1,1,i),N_int)
|
||||||
|
enddo
|
||||||
|
call write_double(6,ci_energy(1),"Initial CI energy")
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
subroutine run_pt2(N_st,energy)
|
||||||
|
implicit none
|
||||||
|
integer :: i,j,k
|
||||||
|
integer, intent(in) :: N_st
|
||||||
|
double precision, intent(in) :: energy(N_st)
|
||||||
|
double precision :: pt2(N_st)
|
||||||
|
double precision :: norm_pert(N_st),H_pert_diag(N_st)
|
||||||
|
|
||||||
|
pt2 = 0d0
|
||||||
|
|
||||||
|
print*,'Last iteration only to compute the PT2'
|
||||||
|
|
||||||
|
N_det_generators = N_det_cas
|
||||||
|
N_det_selectors = N_det_non_ref
|
||||||
|
|
||||||
|
do i=1,N_det_generators
|
||||||
|
do k=1,N_int
|
||||||
|
psi_det_generators(k,1,i) = psi_ref(k,1,i)
|
||||||
|
psi_det_generators(k,2,i) = psi_ref(k,2,i)
|
||||||
|
enddo
|
||||||
|
do k=1,N_st
|
||||||
|
psi_coef_generators(i,k) = psi_ref_coef(i,k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
do i=1,N_det
|
||||||
|
do k=1,N_int
|
||||||
|
psi_selectors(k,1,i) = psi_det_sorted(k,1,i)
|
||||||
|
psi_selectors(k,2,i) = psi_det_sorted(k,2,i)
|
||||||
|
enddo
|
||||||
|
do k=1,N_st
|
||||||
|
psi_selectors_coef(i,k) = psi_coef_sorted(i,k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
SOFT_TOUCH N_det_selectors psi_selectors_coef psi_selectors N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
|
||||||
|
SOFT_TOUCH psi_ref_coef_diagonalized psi_ref_energy_diagonalized
|
||||||
|
|
||||||
|
call H_apply_mrcepa_PT2(pt2, norm_pert, H_pert_diag, N_st)
|
||||||
|
|
||||||
|
! call ezfio_set_full_ci_energy_pt2(energy+pt2)
|
||||||
|
|
||||||
|
print *, 'Final step'
|
||||||
|
print *, 'N_det = ', N_det
|
||||||
|
print *, 'N_states = ', N_states
|
||||||
|
print *, 'PT2 = ', pt2
|
||||||
|
print *, 'E = ', energy
|
||||||
|
print *, 'E+PT2 = ', energy+pt2
|
||||||
|
print *, '-----'
|
||||||
|
|
||||||
|
call ezfio_set_dress_zmq_energy_pt2(energy(1)+pt2(1))
|
||||||
|
|
||||||
|
end
|
||||||
|
|
75
plugins/dress_zmq/dress_slave.irp.f
Normal file
75
plugins/dress_zmq/dress_slave.irp.f
Normal file
@ -0,0 +1,75 @@
|
|||||||
|
subroutine dress_slave
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Helper program to compute the dress 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
|
||||||
|
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_diag)
|
||||||
|
character*(64) :: states(1)
|
||||||
|
integer :: rc, i
|
||||||
|
|
||||||
|
call provide_everything
|
||||||
|
|
||||||
|
zmq_context = f77_zmq_ctx_new ()
|
||||||
|
states(1) = 'dress'
|
||||||
|
|
||||||
|
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
|
||||||
|
|
||||||
|
exit
|
||||||
|
|
||||||
|
else if (trim(zmq_state) == 'dress') then
|
||||||
|
|
||||||
|
! Selection
|
||||||
|
! ---------
|
||||||
|
|
||||||
|
print *, 'dress'
|
||||||
|
call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
|
||||||
|
|
||||||
|
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
|
||||||
|
|
||||||
|
!$OMP PARALLEL PRIVATE(i)
|
||||||
|
i = omp_get_thread_num()
|
||||||
|
call dress_slave_tcp(i, energy)
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
print *, 'dress done'
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
end do
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine dress_slave_tcp(i,energy)
|
||||||
|
implicit none
|
||||||
|
double precision, intent(in) :: energy(N_states_diag)
|
||||||
|
integer, intent(in) :: i
|
||||||
|
logical :: lstop
|
||||||
|
lstop = .False.
|
||||||
|
call run_dress_slave(0,i,energy,lstop)
|
||||||
|
end
|
||||||
|
|
624
plugins/dress_zmq/dress_stoch_routines.irp.f
Normal file
624
plugins/dress_zmq/dress_stoch_routines.irp.f
Normal file
@ -0,0 +1,624 @@
|
|||||||
|
BEGIN_PROVIDER [ integer, fragment_first ]
|
||||||
|
implicit none
|
||||||
|
fragment_first = first_det_of_teeth(1)
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
subroutine ZMQ_dress(E, dress, delta, delta_s2, relative_error)
|
||||||
|
use f77_zmq
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
character(len=64000) :: task
|
||||||
|
|
||||||
|
integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
|
||||||
|
integer, external :: omp_get_thread_num
|
||||||
|
double precision, intent(in) :: relative_error, E
|
||||||
|
double precision, intent(out) :: dress(N_states)
|
||||||
|
double precision, intent(out) :: delta(N_states, N_det)
|
||||||
|
double precision, intent(out) :: delta_s2(N_states, N_det)
|
||||||
|
|
||||||
|
|
||||||
|
integer :: i, j, k, Ncp
|
||||||
|
|
||||||
|
double precision, external :: omp_get_wtime
|
||||||
|
double precision :: time
|
||||||
|
double precision :: w(N_states)
|
||||||
|
integer, external :: add_task_to_taskserver
|
||||||
|
|
||||||
|
|
||||||
|
provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral dress_weight psi_selectors
|
||||||
|
|
||||||
|
!!!!!!!!!!!!!!! demander a TOTO !!!!!!!
|
||||||
|
w(:) = 0.d0
|
||||||
|
w(dress_stoch_istate) = 1.d0
|
||||||
|
!call update_psi_average_norm_contrib(w)
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
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
|
||||||
|
integer, external :: zmq_put_N_det_generators
|
||||||
|
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
|
||||||
|
if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then
|
||||||
|
stop 'Unable to put N_det_generators on ZMQ server'
|
||||||
|
endif
|
||||||
|
if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then
|
||||||
|
stop 'Unable to put N_det_selectors on ZMQ server'
|
||||||
|
endif
|
||||||
|
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',dress_e0_denominator,size(dress_e0_denominator)) == -1) then
|
||||||
|
stop 'Unable to put energy on ZMQ server'
|
||||||
|
endif
|
||||||
|
|
||||||
|
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
|
||||||
|
integer :: ipos
|
||||||
|
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
|
||||||
|
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
|
||||||
|
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
|
||||||
|
|
||||||
|
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc+1) &
|
||||||
|
!$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)
|
||||||
|
else
|
||||||
|
call dress_slave_inproc(i)
|
||||||
|
endif
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'dress')
|
||||||
|
|
||||||
|
print *, '========== ================= ================= ================='
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
subroutine dress_slave_inproc(i)
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: i
|
||||||
|
|
||||||
|
call run_dress_slave(1,i,dress_e0_denominator)
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, dress)
|
||||||
|
use f77_zmq
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
||||||
|
|
||||||
|
double precision, intent(in) :: relative_error, E
|
||||||
|
double precision, intent(out) :: dress(N_states)
|
||||||
|
double precision, allocatable :: cp(:,:,:,:)
|
||||||
|
|
||||||
|
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 :: dress_detail(:,:)
|
||||||
|
double precision :: dress_mwen(N_states)
|
||||||
|
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
||||||
|
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||||
|
|
||||||
|
integer(ZMQ_PTR), external :: new_zmq_pull_socket
|
||||||
|
|
||||||
|
integer :: more
|
||||||
|
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, external :: omp_get_wtime
|
||||||
|
integer :: cur_cp, old_cur_cp
|
||||||
|
integer, allocatable :: parts_to_get(:)
|
||||||
|
logical, allocatable :: actually_computed(:)
|
||||||
|
integer :: total_computed
|
||||||
|
|
||||||
|
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
|
||||||
|
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
|
||||||
|
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
|
||||||
|
do k=1,N_det
|
||||||
|
do i_state=1,N_states
|
||||||
|
cp(i_state,k,j,1) += delta_loc(i_state,k,1) * fac
|
||||||
|
cp(i_state,k,j,2) += delta_loc(i_state,k,2) * fac
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
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(:,:,toothMwen-1, 1) += delta_loc(:,:,1) * (1d0-fractage(toothMwen))
|
||||||
|
delta_det(:,:,toothMwen-1, 2) += delta_loc(:,:,2) * (1d0-fractage(toothMwen))
|
||||||
|
delta_det(:,:,toothMwen, 1) += delta_loc(:,:,1) * (fractage(toothMwen))
|
||||||
|
delta_det(:,:,toothMwen, 2) += delta_loc(:,:,2) * (fractage(toothMwen))
|
||||||
|
else
|
||||||
|
delta_det(:,:,toothMwen, 1) += delta_loc(:,:,1)
|
||||||
|
delta_det(:,:,toothMwen, 2) += delta_loc(:,:,2)
|
||||||
|
end if
|
||||||
|
|
||||||
|
parts_to_get(ind) -= 1
|
||||||
|
if(parts_to_get(ind) == 0) then
|
||||||
|
actually_computed(ind) = .true.
|
||||||
|
total_computed += 1
|
||||||
|
end if
|
||||||
|
|
||||||
|
|
||||||
|
integer, external :: zmq_delete_tasks
|
||||||
|
if (zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,1,more) == -1) then
|
||||||
|
stop 'Unable to delete tasks'
|
||||||
|
endif
|
||||||
|
if(more == 0) loop = .false.
|
||||||
|
|
||||||
|
time = omp_get_wtime()
|
||||||
|
|
||||||
|
|
||||||
|
if(time - timeLast > 1d0 .or. (.not. loop)) then
|
||||||
|
timeLast = time
|
||||||
|
cur_cp = N_cp
|
||||||
|
if(.not. actually_computed(dress_jobs(1))) cycle pullLoop
|
||||||
|
|
||||||
|
do i=2,N_det_generators
|
||||||
|
if(.not. actually_computed(dress_jobs(i))) then
|
||||||
|
cur_cp = done_cp_at(i-1)
|
||||||
|
exit
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
if(cur_cp == 0) cycle pullLoop
|
||||||
|
|
||||||
|
|
||||||
|
double precision :: su, su2, eqt, avg, E0, val
|
||||||
|
integer, external :: zmq_abort
|
||||||
|
|
||||||
|
su = 0d0
|
||||||
|
su2 = 0d0
|
||||||
|
|
||||||
|
do i=1, int(cps_N(cur_cp))
|
||||||
|
call get_comb_val(comb(i), dress_detail, cur_cp, val)
|
||||||
|
su += val
|
||||||
|
su2 += val**2
|
||||||
|
end do
|
||||||
|
avg = su / cps_N(cur_cp)
|
||||||
|
eqt = dsqrt( ((su2 / cps_N(cur_cp)) - avg**2) / cps_N(cur_cp) )
|
||||||
|
E0 = sum(dress_detail(1, :first_det_of_teeth(cp_first_tooth(cur_cp))-1))
|
||||||
|
if(cp_first_tooth(cur_cp) <= comb_teeth) then
|
||||||
|
E0 = E0 + dress_detail(1, 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
|
||||||
|
! Termination
|
||||||
|
!print '(G10.3, 2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
|
||||||
|
! print *, "GREPME", cur_cp, E+E0+avg, eqt, time-time0, total_computed
|
||||||
|
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 *, "GREPME", cur_cp, E+E0+avg, eqt, time-time0, total_computed
|
||||||
|
!print '(G10.3, 2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
|
||||||
|
endif
|
||||||
|
endif
|
||||||
|
end if
|
||||||
|
end do pullLoop
|
||||||
|
|
||||||
|
if(total_computed == N_det_generators) then
|
||||||
|
delta = 0d0
|
||||||
|
delta_s2 = 0d0
|
||||||
|
do i=comb_teeth+1,0,-1
|
||||||
|
delta += delta_det(:,:,i,1)
|
||||||
|
delta_s2 += delta_det(:,:,i,2)
|
||||||
|
end do
|
||||||
|
else
|
||||||
|
|
||||||
|
delta = cp(:,:,cur_cp,1)
|
||||||
|
delta_s2 = cp(:,:,cur_cp,2)
|
||||||
|
do i=cp_first_tooth(cur_cp)-1,0,-1
|
||||||
|
delta += delta_det(:,:,i,1)
|
||||||
|
delta_s2 += delta_det(:,:,i,2)
|
||||||
|
end do
|
||||||
|
|
||||||
|
end if
|
||||||
|
dress(1) = E
|
||||||
|
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
integer function dress_find(v, w, sze, imin, imax)
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: sze, imin, imax
|
||||||
|
double precision, intent(in) :: v, w(sze)
|
||||||
|
integer :: i,l,h
|
||||||
|
integer, parameter :: block=64
|
||||||
|
|
||||||
|
l = imin
|
||||||
|
h = imax-1
|
||||||
|
|
||||||
|
do while(h-l >= block)
|
||||||
|
i = ishft(h+l,-1)
|
||||||
|
if(w(i+1) > v) then
|
||||||
|
h = i-1
|
||||||
|
else
|
||||||
|
l = i+1
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
!DIR$ LOOP COUNT (64)
|
||||||
|
do dress_find=l,h
|
||||||
|
if(w(dress_find) >= v) then
|
||||||
|
exit
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
end function
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer, gen_per_cp ]
|
||||||
|
&BEGIN_PROVIDER [ integer, comb_teeth ]
|
||||||
|
&BEGIN_PROVIDER [ integer, N_cps_max ]
|
||||||
|
implicit none
|
||||||
|
comb_teeth = 16
|
||||||
|
N_cps_max = 32
|
||||||
|
gen_per_cp = (N_det_generators / N_cps_max) + 1
|
||||||
|
N_cps_max += 1
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer, N_cp ]
|
||||||
|
&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 [ 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) ]
|
||||||
|
implicit none
|
||||||
|
logical, allocatable :: computed(:)
|
||||||
|
integer :: i, j, last_full, dets(comb_teeth)
|
||||||
|
integer :: k, l, cur_cp, under_det(comb_teeth+1)
|
||||||
|
integer, allocatable :: iorder(:), first_cp(:)
|
||||||
|
|
||||||
|
allocate(iorder(N_det_generators), first_cp(N_cps_max+1))
|
||||||
|
allocate(computed(N_det_generators))
|
||||||
|
first_cp = 1
|
||||||
|
cps = 0d0
|
||||||
|
cur_cp = 1
|
||||||
|
done_cp_at = 0
|
||||||
|
|
||||||
|
computed = .false.
|
||||||
|
|
||||||
|
N_dress_jobs = first_det_of_comb - 1
|
||||||
|
do i=1, N_dress_jobs
|
||||||
|
dress_jobs(i) = i
|
||||||
|
computed(i) = .true.
|
||||||
|
end do
|
||||||
|
|
||||||
|
l=first_det_of_comb
|
||||||
|
call RANDOM_NUMBER(comb)
|
||||||
|
do i=1,N_det_generators
|
||||||
|
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
|
||||||
|
first_cp(cur_cp+1) = N_dress_jobs
|
||||||
|
done_cp_at(N_dress_jobs) = cur_cp
|
||||||
|
cps_N(cur_cp) = dfloat(i)
|
||||||
|
if(N_dress_jobs /= N_det_generators) then
|
||||||
|
cps(:, cur_cp+1) = cps(:, cur_cp)
|
||||||
|
cur_cp += 1
|
||||||
|
end if
|
||||||
|
|
||||||
|
if (N_dress_jobs == N_det_generators) exit
|
||||||
|
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
|
||||||
|
enddo
|
||||||
|
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"
|
||||||
|
end if
|
||||||
|
|
||||||
|
cur_cp = 0
|
||||||
|
do i=1,N_dress_jobs
|
||||||
|
if(done_cp_at(i) /= 0) cur_cp = done_cp_at(i)
|
||||||
|
done_cp_at(i) = cur_cp
|
||||||
|
end do
|
||||||
|
|
||||||
|
|
||||||
|
under_det = 0
|
||||||
|
cp_first_tooth = 0
|
||||||
|
do i=1,N_dress_jobs
|
||||||
|
do j=comb_teeth+1,1,-1
|
||||||
|
if(dress_jobs(i) <= first_det_of_teeth(j)) then
|
||||||
|
under_det(j) = under_det(j) + 1
|
||||||
|
if(under_det(j) == first_det_of_teeth(j))then
|
||||||
|
do l=done_cp_at(i)+1, N_cp
|
||||||
|
cps(:first_det_of_teeth(j)-1, l) = 0d0
|
||||||
|
cp_first_tooth(l) = j
|
||||||
|
end do
|
||||||
|
cps(first_det_of_teeth(j), done_cp_at(i)+1) = &
|
||||||
|
cps(first_det_of_teeth(j), done_cp_at(i)+1) * fractage(j)
|
||||||
|
end if
|
||||||
|
else
|
||||||
|
exit
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
cps(:, N_cp) = 0d0
|
||||||
|
cp_first_tooth(N_cp) = comb_teeth+1
|
||||||
|
|
||||||
|
iorder = -1
|
||||||
|
do i=1,N_cp-1
|
||||||
|
call isort(dress_jobs(first_cp(i)+1:first_cp(i+1)),iorder,first_cp(i+1)-first_cp(i))
|
||||||
|
end do
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
subroutine get_comb_val(stato, detail, cur_cp, val)
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: cur_cp
|
||||||
|
integer :: first
|
||||||
|
double precision, intent(in) :: stato, detail(N_states, N_det_generators)
|
||||||
|
double precision, intent(out) :: val
|
||||||
|
double precision :: curs
|
||||||
|
integer :: j, k
|
||||||
|
integer, external :: dress_find
|
||||||
|
|
||||||
|
curs = 1d0 - stato
|
||||||
|
val = 0d0
|
||||||
|
first = cp_first_tooth(cur_cp)
|
||||||
|
|
||||||
|
do j = comb_teeth, first, -1
|
||||||
|
!DIR$ FORCEINLINE
|
||||||
|
k = dress_find(curs, dress_cweight,size(dress_cweight), first_det_of_teeth(j), first_det_of_teeth(j+1))
|
||||||
|
if(k == first_det_of_teeth(first)) then
|
||||||
|
val += detail(1, k) * dress_weight_inv(k) * comb_step * fractage(first)
|
||||||
|
else
|
||||||
|
val += detail(1, k) * dress_weight_inv(k) * comb_step
|
||||||
|
end if
|
||||||
|
|
||||||
|
curs -= comb_step
|
||||||
|
end do
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
subroutine get_comb(stato, dets)
|
||||||
|
implicit none
|
||||||
|
double precision, intent(in) :: stato
|
||||||
|
integer, intent(out) :: dets(comb_teeth)
|
||||||
|
double precision :: curs
|
||||||
|
integer :: j
|
||||||
|
integer, external :: dress_find
|
||||||
|
|
||||||
|
curs = 1d0 - stato
|
||||||
|
do j = comb_teeth, 1, -1
|
||||||
|
!DIR$ FORCEINLINE
|
||||||
|
dets(j) = dress_find(curs, dress_cweight,size(dress_cweight), first_det_of_teeth(j), first_det_of_teeth(j+1))
|
||||||
|
curs -= comb_step
|
||||||
|
end do
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
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)
|
||||||
|
logical, intent(inout) :: computed(N_det_generators)
|
||||||
|
integer, intent(inout) :: tbc(N_det_generators)
|
||||||
|
integer :: i, k, l, dets(comb_teeth)
|
||||||
|
|
||||||
|
!DIR$ FORCEINLINE
|
||||||
|
call get_comb(com, dets)
|
||||||
|
|
||||||
|
k=N+1
|
||||||
|
do i = 1, comb_teeth
|
||||||
|
l = dets(i)
|
||||||
|
cp(l) += 1d0
|
||||||
|
if(.not.(computed(l))) then
|
||||||
|
tbc(k) = l
|
||||||
|
k = k+1
|
||||||
|
computed(l) = .true.
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
N = k-1
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer, dress_stoch_istate ]
|
||||||
|
implicit none
|
||||||
|
dress_stoch_istate = 1
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, dress_weight, (N_det_generators) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, dress_weight_inv, (N_det_generators) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, dress_cweight, (N_det_generators) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, dress_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_comb ]
|
||||||
|
&BEGIN_PROVIDER [ integer, tooth_of_det, (N_det_generators) ]
|
||||||
|
implicit none
|
||||||
|
integer :: i
|
||||||
|
double precision :: norm_left, stato
|
||||||
|
integer, external :: dress_find
|
||||||
|
|
||||||
|
dress_weight(1) = psi_coef_generators(1,dress_stoch_istate)**2
|
||||||
|
dress_cweight(1) = psi_coef_generators(1,dress_stoch_istate)**2
|
||||||
|
|
||||||
|
do i=1,N_det_generators
|
||||||
|
dress_weight(i) = psi_coef_generators(i,dress_stoch_istate)**2
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! Important to loop backwards for numerical precision
|
||||||
|
dress_cweight(N_det_generators) = dress_weight(N_det_generators)
|
||||||
|
do i=N_det_generators-1,1,-1
|
||||||
|
dress_cweight(i) = dress_weight(i) + dress_cweight(i+1)
|
||||||
|
end do
|
||||||
|
|
||||||
|
do i=1,N_det_generators
|
||||||
|
dress_weight(i) = dress_weight(i) / dress_cweight(1)
|
||||||
|
dress_cweight(i) = dress_cweight(i) / dress_cweight(1)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do i=1,N_det_generators-1
|
||||||
|
dress_cweight(i) = 1.d0 - dress_cweight(i+1)
|
||||||
|
end do
|
||||||
|
dress_cweight(N_det_generators) = 1.d0
|
||||||
|
|
||||||
|
norm_left = 1d0
|
||||||
|
|
||||||
|
comb_step = 1d0/dfloat(comb_teeth)
|
||||||
|
first_det_of_comb = 1
|
||||||
|
do i=1,N_det_generators
|
||||||
|
if(dress_weight(i)/norm_left < .25d0*comb_step) then
|
||||||
|
first_det_of_comb = i
|
||||||
|
exit
|
||||||
|
end if
|
||||||
|
norm_left -= dress_weight(i)
|
||||||
|
end do
|
||||||
|
first_det_of_comb = max(2,first_det_of_comb)
|
||||||
|
call write_int(6, first_det_of_comb-1, 'Size of deterministic set')
|
||||||
|
|
||||||
|
|
||||||
|
comb_step = (1d0 - dress_cweight(first_det_of_comb-1)) * comb_step
|
||||||
|
|
||||||
|
stato = 1d0 - comb_step
|
||||||
|
iloc = N_det_generators
|
||||||
|
do i=comb_teeth, 1, -1
|
||||||
|
integer :: iloc
|
||||||
|
iloc = dress_find(stato, dress_cweight, N_det_generators, 1, iloc)
|
||||||
|
first_det_of_teeth(i) = iloc
|
||||||
|
fractage(i) = (dress_cweight(iloc) - stato) / dress_weight(iloc)
|
||||||
|
stato -= comb_step
|
||||||
|
end do
|
||||||
|
first_det_of_teeth(comb_teeth+1) = N_det_generators + 1
|
||||||
|
first_det_of_teeth(1) = first_det_of_comb
|
||||||
|
|
||||||
|
|
||||||
|
if(first_det_of_teeth(1) /= first_det_of_comb) then
|
||||||
|
print *, 'Error in ', irp_here
|
||||||
|
stop "comb provider"
|
||||||
|
endif
|
||||||
|
|
||||||
|
do i=1,N_det_generators
|
||||||
|
dress_weight_inv(i) = 1.d0/dress_weight(i)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
tooth_of_det(:first_det_of_teeth(1)-1) = 0
|
||||||
|
do i=1,comb_teeth
|
||||||
|
tooth_of_det(first_det_of_teeth(i):first_det_of_teeth(i+1)-1) = i
|
||||||
|
end do
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
24
plugins/dress_zmq/dress_zmq.irp.f
Normal file
24
plugins/dress_zmq/dress_zmq.irp.f
Normal file
@ -0,0 +1,24 @@
|
|||||||
|
subroutine dress_zmq()
|
||||||
|
implicit none
|
||||||
|
double precision, allocatable :: energy(:)
|
||||||
|
allocate (energy(N_states))
|
||||||
|
|
||||||
|
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
|
||||||
|
|
103
plugins/dress_zmq/dressing.irp.f
Normal file
103
plugins/dress_zmq/dressing.irp.f
Normal file
@ -0,0 +1,103 @@
|
|||||||
|
use bitmasks
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer, N_dress_teeth ]
|
||||||
|
N_dress_teeth = 10
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, dress_norm_acc, (0:N_det_non_ref, N_states) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, dress_norm, (0:N_det_non_ref, N_states) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, dress_teeth_size, (0:N_det_non_ref, N_states) ]
|
||||||
|
&BEGIN_PROVIDER [ integer, dress_teeth, (0:N_dress_teeth+1, N_states) ]
|
||||||
|
implicit none
|
||||||
|
integer :: i, j, st, nt
|
||||||
|
double precision :: norm_sto, jump, norm_mwen, norm_loc
|
||||||
|
|
||||||
|
if(N_states /= 1) stop "dress_sto may not work with N_states /= 1"
|
||||||
|
|
||||||
|
do st=1,N_states
|
||||||
|
dress_teeth(0,st) = 1
|
||||||
|
norm_sto = 1d0
|
||||||
|
do i=1,N_det
|
||||||
|
dress_teeth(1,st) = i
|
||||||
|
jump = (1d0 / dfloat(N_dress_teeth)) * norm_sto
|
||||||
|
if(psi_coef_generators(i,1)**2 < jump / 2d0) exit
|
||||||
|
norm_sto -= psi_coef_generators(i,1)**2
|
||||||
|
end do
|
||||||
|
|
||||||
|
norm_loc = 0d0
|
||||||
|
dress_norm_acc(0,st) = 0d0
|
||||||
|
nt = 1
|
||||||
|
|
||||||
|
do i=1,dress_teeth(1,st)-1
|
||||||
|
dress_norm_acc(i,st) = dress_norm_acc(i-1,st) + psi_coef_generators(i,st)**2
|
||||||
|
end do
|
||||||
|
|
||||||
|
do i=dress_teeth(1,st), N_det_generators!-dress_teeth(1,st)+1
|
||||||
|
norm_mwen = psi_coef_generators(i,st)**2!-1+dress_teeth(1,st),st)**2
|
||||||
|
dress_norm_acc(i,st) = dress_norm_acc(i-1,st) + norm_mwen
|
||||||
|
norm_loc += norm_mwen
|
||||||
|
if(norm_loc > (jump*dfloat(nt))) then
|
||||||
|
nt = nt + 1
|
||||||
|
dress_teeth(nt,st) = i
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
if(nt > N_dress_teeth+1) then
|
||||||
|
print *, "foireouse dress_teeth", nt, dress_teeth(nt,st), N_det_non_ref
|
||||||
|
stop
|
||||||
|
end if
|
||||||
|
|
||||||
|
dress_teeth(N_dress_teeth+1,st) = N_det_non_ref+1
|
||||||
|
norm_loc = 0d0
|
||||||
|
do i=N_dress_teeth, 0, -1
|
||||||
|
dress_teeth_size(i,st) = dress_norm_acc(dress_teeth(i+1,st)-1,st) - dress_norm_acc(dress_teeth(i,st)-1, st)
|
||||||
|
dress_norm_acc(dress_teeth(i,st):dress_teeth(i+1,st)-1,st) -= dress_norm_acc(dress_teeth(i,st)-1, st)
|
||||||
|
dress_norm_acc(dress_teeth(i,st):dress_teeth(i+1,st)-1,st) = &
|
||||||
|
dress_norm_acc(dress_teeth(i,st):dress_teeth(i+1,st)-1,st) / dress_teeth_size(i,st)
|
||||||
|
dress_norm(dress_teeth(i,st), st) = dress_norm_acc(dress_teeth(i,st), st)
|
||||||
|
do j=dress_teeth(i,st)+1, dress_teeth(i+1,1)-1
|
||||||
|
dress_norm(j,1) = dress_norm_acc(j, st) - dress_norm_acc(j-1, st)
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, delta_ij, (N_states,N_det,2) ]
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
integer :: i,j,k
|
||||||
|
|
||||||
|
double precision, allocatable :: dress(:), del(:,:), del_s2(:,:)
|
||||||
|
double precision :: E_CI_before, 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 = dress_E0_denominator(1) + nuclear_repulsion
|
||||||
|
threshold_selectors = 1.d0
|
||||||
|
threshold_generators = 1d0
|
||||||
|
if(errr /= 0d0) then
|
||||||
|
errr = errr / 2d0
|
||||||
|
else
|
||||||
|
errr = 1d-4
|
||||||
|
end if
|
||||||
|
relative_error = errr * 0d0
|
||||||
|
print *, "RELATIVE ERROR", relative_error
|
||||||
|
call ZMQ_dress(E_CI_before, dress, del, del_s2, abs(relative_error))
|
||||||
|
|
||||||
|
delta_ij(:,:,1) = del(:,:)
|
||||||
|
!delta_ij_s2(:,:,1) = del_s2(:,:)
|
||||||
|
delta_ij(:,:,2) = del_s2(:,:)
|
||||||
|
!do i=N_det,1,-1
|
||||||
|
! delta_ii(dress_stoch_istate,1) -= delta_ij(dress_stoch_istate, i, 1) / psi_ref_coef(1,dress_stoch_istate) * psi_coef(i, dress_stoch_istate)
|
||||||
|
! delta_ii_s2(dress_stoch_istate,1) -= delta_ij_s2(dress_stoch_istate, i, 1) / psi_ref_coef(1,dress_stoch_istate) * psi_coef(i, dress_stoch_istate)
|
||||||
|
!end do
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
|
29
plugins/dress_zmq/dressing_vector.irp.f
Normal file
29
plugins/dress_zmq/dressing_vector.irp.f
Normal file
@ -0,0 +1,29 @@
|
|||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, dressing_column_h, (N_det,N_states) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, dressing_column_s, (N_det,N_states) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Null dressing vectors
|
||||||
|
END_DOC
|
||||||
|
dressing_column_h(:,:) = 0.d0
|
||||||
|
dressing_column_s(:,:) = 0.d0
|
||||||
|
|
||||||
|
integer :: i,ii,k,j,jj, l
|
||||||
|
double precision :: f, tmp
|
||||||
|
double precision, external :: u_dot_v
|
||||||
|
|
||||||
|
do k=1,N_states
|
||||||
|
l = dressed_column_idx(k)
|
||||||
|
f = 1.d0/psi_coef(l,k)
|
||||||
|
do jj = 1, n_det
|
||||||
|
j = jj !idx_non_ref(jj)
|
||||||
|
dressing_column_h(j,k) = delta_ij (k,jj,1) * f
|
||||||
|
dressing_column_s(j,k) = delta_ij (k,jj,2) * f!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
|
||||||
|
END_PROVIDER
|
||||||
|
|
23
plugins/dress_zmq/energy.irp.f
Normal file
23
plugins/dress_zmq/energy.irp.f
Normal file
@ -0,0 +1,23 @@
|
|||||||
|
BEGIN_PROVIDER [ logical, initialize_dress_E0_denominator ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! If true, initialize dress_E0_denominator
|
||||||
|
END_DOC
|
||||||
|
initialize_dress_E0_denominator = .True.
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, dress_E0_denominator, (N_states) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! E0 in the denominator of the dress
|
||||||
|
END_DOC
|
||||||
|
if (initialize_dress_E0_denominator) then
|
||||||
|
dress_E0_denominator(1:N_states) = psi_energy(1:N_states)
|
||||||
|
! dress_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion
|
||||||
|
! dress_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
|
||||||
|
call write_double(6,dress_E0_denominator(1)+nuclear_repulsion, 'dress Energy denominator')
|
||||||
|
else
|
||||||
|
dress_E0_denominator = -huge(1.d0)
|
||||||
|
endif
|
||||||
|
END_PROVIDER
|
||||||
|
|
137
plugins/dress_zmq/run_dress_slave.irp.f
Normal file
137
plugins/dress_zmq/run_dress_slave.irp.f
Normal file
@ -0,0 +1,137 @@
|
|||||||
|
BEGIN_PROVIDER [ integer, fragment_count ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Number of fragments for the deterministic part
|
||||||
|
END_DOC
|
||||||
|
fragment_count = 1
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
subroutine run_dress_slave(thread,iproc,energy)
|
||||||
|
use f77_zmq
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
double precision, intent(in) :: energy(N_states_diag)
|
||||||
|
integer, intent(in) :: thread, iproc
|
||||||
|
integer :: rc, i, subset, i_generator
|
||||||
|
|
||||||
|
integer :: worker_id, task_id, ctask, ltask
|
||||||
|
character*(512) :: task
|
||||||
|
|
||||||
|
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
||||||
|
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||||
|
|
||||||
|
integer(ZMQ_PTR), external :: new_zmq_push_socket
|
||||||
|
integer(ZMQ_PTR) :: zmq_socket_push
|
||||||
|
|
||||||
|
logical :: done
|
||||||
|
|
||||||
|
double precision,allocatable :: dress_detail(:)
|
||||||
|
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))
|
||||||
|
|
||||||
|
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||||
|
zmq_socket_push = new_zmq_push_socket(thread)
|
||||||
|
call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
|
||||||
|
if(worker_id == -1) then
|
||||||
|
print *, "WORKER -1"
|
||||||
|
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||||
|
call end_zmq_push_socket(zmq_socket_push,thread)
|
||||||
|
return
|
||||||
|
end if
|
||||||
|
do i=1,N_states
|
||||||
|
div(i) = psi_ref_coef(dressed_column_idx(i), i)
|
||||||
|
end do
|
||||||
|
do
|
||||||
|
call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task)
|
||||||
|
|
||||||
|
if(task_id /= 0) then
|
||||||
|
read (task,*) subset, i_generator
|
||||||
|
delta_ij_loc = 0d0
|
||||||
|
call alpha_callback(delta_ij_loc, i_generator, subset, iproc)
|
||||||
|
|
||||||
|
!!! SET DRESSING COLUMN?
|
||||||
|
!do i=1,N_det
|
||||||
|
! do i_state=1,N_states
|
||||||
|
! delta_ij_loc(i_state,i,1) = delta_ij_loc(i_state,i,1) / div(i_state)
|
||||||
|
! delta_ij_loc(i_state,i,2) = delta_ij_loc(i_state,i,2) / div(i_state)
|
||||||
|
! end do
|
||||||
|
!end do
|
||||||
|
|
||||||
|
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
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
|
||||||
|
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||||
|
call end_zmq_push_socket(zmq_socket_push,thread)
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
subroutine push_dress_results(zmq_socket_push, ind, delta_loc, task_id)
|
||||||
|
use f77_zmq
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
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
|
||||||
|
|
||||||
|
|
||||||
|
rc = f77_zmq_send( zmq_socket_push, ind, 4, ZMQ_SNDMORE)
|
||||||
|
if(rc /= 4) stop "push"
|
||||||
|
|
||||||
|
|
||||||
|
rc = f77_zmq_send( zmq_socket_push, delta_loc, 8*N_states*N_det*2, ZMQ_SNDMORE)
|
||||||
|
if(rc /= 8*N_states*N_det*2) stop "push"
|
||||||
|
|
||||||
|
rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0)
|
||||||
|
if(rc /= 4) stop "push"
|
||||||
|
|
||||||
|
! Activate is zmq_socket_push is a REQ
|
||||||
|
IRP_IF ZMQ_PUSH
|
||||||
|
IRP_ELSE
|
||||||
|
character*(2) :: ok
|
||||||
|
rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0)
|
||||||
|
IRP_ENDIF
|
||||||
|
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
subroutine pull_dress_results(zmq_socket_pull, ind, delta_loc, task_id)
|
||||||
|
use f77_zmq
|
||||||
|
implicit none
|
||||||
|
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
||||||
|
double precision, intent(inout) :: delta_loc(N_states, N_det, 2)
|
||||||
|
integer, intent(out) :: ind
|
||||||
|
integer, intent(out) :: task_id
|
||||||
|
integer :: rc, i
|
||||||
|
|
||||||
|
|
||||||
|
rc = f77_zmq_recv( zmq_socket_pull, ind, 4, 0)
|
||||||
|
if(rc /= 4) stop "pull"
|
||||||
|
|
||||||
|
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"
|
||||||
|
|
||||||
|
! Activate is zmq_socket_pull is a REP
|
||||||
|
IRP_IF ZMQ_PUSH
|
||||||
|
IRP_ELSE
|
||||||
|
rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, 0)
|
||||||
|
IRP_ENDIF
|
||||||
|
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
|
1
plugins/mrcc_sto/NEEDED_CHILDREN_MODULES
Normal file
1
plugins/mrcc_sto/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
|||||||
|
dress_zmq
|
12
plugins/mrcc_sto/README.rst
Normal file
12
plugins/mrcc_sto/README.rst
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
========
|
||||||
|
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.
|
238
plugins/mrcc_sto/mrcc_sto.irp.f
Normal file
238
plugins/mrcc_sto/mrcc_sto.irp.f
Normal file
@ -0,0 +1,238 @@
|
|||||||
|
|
||||||
|
program mrcc_sto
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! TODO
|
||||||
|
END_DOC
|
||||||
|
call dress_zmq()
|
||||||
|
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 realocation.
|
||||||
|
END_DOC
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
subroutine dress_with_alpha_buffer(delta_ij_loc, 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
|
||||||
|
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
|
||||||
|
|
||||||
|
|
@ -1 +1 @@
|
|||||||
Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils ZMQ DavidsonDressed
|
DavidsonDressed Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils ZMQ
|
||||||
|
@ -345,6 +345,7 @@ subroutine mrcc_part_dress(delta_ij_, delta_ij_s2_, i_generator,n_selected,det_b
|
|||||||
double precision, intent(inout) :: contrib(N_states)
|
double precision, intent(inout) :: contrib(N_states)
|
||||||
double precision :: sdress, hdress
|
double precision :: sdress, hdress
|
||||||
|
|
||||||
|
|
||||||
if (perturbative_triples) then
|
if (perturbative_triples) then
|
||||||
PROVIDE one_anhil fock_virt_total fock_core_inactive_total one_creat
|
PROVIDE one_anhil fock_virt_total fock_core_inactive_total one_creat
|
||||||
endif
|
endif
|
||||||
@ -545,6 +546,7 @@ subroutine mrcc_part_dress(delta_ij_, delta_ij_s2_, i_generator,n_selected,det_b
|
|||||||
k_sd = idx_alpha(l_sd)
|
k_sd = idx_alpha(l_sd)
|
||||||
hdress = dIa_hla(i_state,k_sd) * psi_ref_coef(i_I,i_state)
|
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)
|
sdress = dIa_sla(i_state,k_sd) * psi_ref_coef(i_I,i_state)
|
||||||
|
!!$OMP ATOMIC
|
||||||
!$OMP ATOMIC
|
!$OMP ATOMIC
|
||||||
contrib(i_state) += hdress * psi_coef(dressed_column_idx(i_state), i_state) * psi_non_ref_coef(k_sd, i_state)
|
contrib(i_state) += hdress * psi_coef(dressed_column_idx(i_state), i_state) * psi_non_ref_coef(k_sd, i_state)
|
||||||
!$OMP ATOMIC
|
!$OMP ATOMIC
|
||||||
@ -555,6 +557,7 @@ subroutine mrcc_part_dress(delta_ij_, delta_ij_s2_, i_generator,n_selected,det_b
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
deallocate (dIa_hla,dIa_sla,hij_cache,sij_cache)
|
deallocate (dIa_hla,dIa_sla,hij_cache,sij_cache)
|
||||||
deallocate(miniList, idx_miniList)
|
deallocate(miniList, idx_miniList)
|
||||||
end
|
end
|
||||||
@ -577,8 +580,8 @@ END_PROVIDER
|
|||||||
integer :: i,j,k
|
integer :: i,j,k
|
||||||
|
|
||||||
double precision, allocatable :: mrcc(:)
|
double precision, allocatable :: mrcc(:)
|
||||||
double precision :: E_CI_before, relative_error
|
double precision :: E_CI_before!, relative_error
|
||||||
double precision, save :: errr = 0d0
|
double precision, save :: target_error = 0d0
|
||||||
|
|
||||||
allocate(mrcc(N_states))
|
allocate(mrcc(N_states))
|
||||||
|
|
||||||
@ -590,14 +593,13 @@ END_PROVIDER
|
|||||||
E_CI_before = mrcc_E0_denominator(1) + nuclear_repulsion
|
E_CI_before = mrcc_E0_denominator(1) + nuclear_repulsion
|
||||||
threshold_selectors = 1.d0
|
threshold_selectors = 1.d0
|
||||||
threshold_generators = 1d0
|
threshold_generators = 1d0
|
||||||
if(errr /= 0d0) then
|
if(target_error /= 0d0) then
|
||||||
errr = errr / 2d0 ! (-mrcc_E0_denominator(1) + mrcc_previous_E(1)) / 1d1
|
target_error = target_error / 2d0 ! (-mrcc_E0_denominator(1) + mrcc_previous_E(1)) / 1d1
|
||||||
else
|
else
|
||||||
errr = 1d-4
|
target_error = 1d-4
|
||||||
end if
|
end if
|
||||||
relative_error = errr
|
target_error = 0d0
|
||||||
print *, "RELATIVE ERROR", relative_error
|
call ZMQ_mrcc(E_CI_before, mrcc, delta_ij_mrcc_zmq, delta_ij_s2_mrcc_zmq, abs(target_error))
|
||||||
call ZMQ_mrcc(E_CI_before, mrcc, delta_ij_mrcc_zmq, delta_ij_s2_mrcc_zmq, abs(relative_error))
|
|
||||||
|
|
||||||
mrcc_previous_E(:) = mrcc_E0_denominator(:)
|
mrcc_previous_E(:) = mrcc_E0_denominator(:)
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
@ -1,3 +1,5 @@
|
|||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, dressing_column_h, (N_det,N_states) ]
|
BEGIN_PROVIDER [ double precision, dressing_column_h, (N_det,N_states) ]
|
||||||
&BEGIN_PROVIDER [ double precision, dressing_column_s, (N_det,N_states) ]
|
&BEGIN_PROVIDER [ double precision, dressing_column_s, (N_det,N_states) ]
|
||||||
implicit none
|
implicit none
|
||||||
@ -24,6 +26,6 @@
|
|||||||
tmp = u_dot_v(dressing_column_s(1,k), psi_coef(1,k), N_det)
|
tmp = u_dot_v(dressing_column_s(1,k), psi_coef(1,k), N_det)
|
||||||
dressing_column_s(l,k) -= tmp * f
|
dressing_column_s(l,k) -= tmp * f
|
||||||
enddo
|
enddo
|
||||||
|
! stop
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
@ -25,7 +25,11 @@ subroutine run_wf
|
|||||||
double precision :: energy(N_states_diag)
|
double precision :: energy(N_states_diag)
|
||||||
character*(64) :: states(1)
|
character*(64) :: states(1)
|
||||||
integer :: rc, i
|
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
|
||||||
|
|
||||||
call provide_everything
|
call provide_everything
|
||||||
|
|
||||||
zmq_context = f77_zmq_ctx_new ()
|
zmq_context = f77_zmq_ctx_new ()
|
||||||
@ -34,20 +38,24 @@ subroutine run_wf
|
|||||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||||
|
|
||||||
do
|
do
|
||||||
|
|
||||||
call wait_for_states(states,zmq_state,1)
|
call wait_for_states(states,zmq_state,1)
|
||||||
|
if(zmq_state(1:7) == 'Stopped') then
|
||||||
if(trim(zmq_state) == 'Stopped') then
|
|
||||||
|
|
||||||
exit
|
exit
|
||||||
|
|
||||||
else if (trim(zmq_state) == 'mrcc') then
|
else if (zmq_state(1:4) == 'mrcc') then
|
||||||
|
|
||||||
! Selection
|
! Selection
|
||||||
! ---------
|
! ---------
|
||||||
|
|
||||||
print *, 'mrcc'
|
!call wall_time(t0)
|
||||||
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
|
||||||
|
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,'energy',energy,N_states) == -1) cycle
|
||||||
|
|
||||||
|
!call wall_time(t1)
|
||||||
|
!call write_double(6,(t1-t0),'Broadcast time')
|
||||||
|
|
||||||
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_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_rows psi_det_sorted_order psi_bilinear_matrix_order
|
||||||
|
@ -1,38 +0,0 @@
|
|||||||
program mrcc_stoch
|
|
||||||
implicit none
|
|
||||||
read_wf = .True.
|
|
||||||
SOFT_TOUCH read_wf
|
|
||||||
PROVIDE mo_bielec_integrals_in_map
|
|
||||||
call run
|
|
||||||
end
|
|
||||||
|
|
||||||
subroutine run
|
|
||||||
implicit none
|
|
||||||
integer :: i,j,k
|
|
||||||
logical, external :: detEq
|
|
||||||
|
|
||||||
double precision, allocatable :: mrcc(:)
|
|
||||||
integer :: degree
|
|
||||||
integer :: n_det_before, to_select
|
|
||||||
double precision :: threshold_davidson_in
|
|
||||||
|
|
||||||
double precision :: E_CI_before, relative_error
|
|
||||||
|
|
||||||
allocate (mrcc(N_states))
|
|
||||||
mrcc = 0.d0
|
|
||||||
!call random_seed()
|
|
||||||
E_CI_before = mrcc_E0_denominator(1) + nuclear_repulsion
|
|
||||||
threshold_selectors = 1.d0
|
|
||||||
threshold_generators = 1d0
|
|
||||||
relative_error = 5.d-2
|
|
||||||
call ZMQ_mrcc(E_CI_before, mrcc, relative_error)
|
|
||||||
!print *, 'Final step'
|
|
||||||
!print *, 'N_det = ', N_det
|
|
||||||
print *, 'mrcc = ', mrcc
|
|
||||||
!print *, 'E = ', E_CI_before
|
|
||||||
!print *, 'E+mrcc = ', E_CI_before+mrcc
|
|
||||||
!print *, '-----'
|
|
||||||
!call ezfio_set_full_ci_zmq_energy_mrcc(E_CI_before+mrcc(1))
|
|
||||||
end
|
|
||||||
|
|
||||||
|
|
@ -13,7 +13,7 @@ BEGIN_PROVIDER [ integer, mrcc_stoch_istate ]
|
|||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
|
subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
|
||||||
use dress_types
|
!use dress_types
|
||||||
use f77_zmq
|
use f77_zmq
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
@ -32,7 +32,7 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
|
|||||||
|
|
||||||
double precision, external :: omp_get_wtime
|
double precision, external :: omp_get_wtime
|
||||||
double precision :: time
|
double precision :: time
|
||||||
|
integer, external :: add_task_to_taskserver
|
||||||
|
|
||||||
state_average_weight(:) = 0.d0
|
state_average_weight(:) = 0.d0
|
||||||
state_average_weight(mrcc_stoch_istate) = 1.d0
|
state_average_weight(mrcc_stoch_istate) = 1.d0
|
||||||
@ -54,7 +54,7 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
|
|||||||
integer, external :: zmq_put_N_det_generators
|
integer, external :: zmq_put_N_det_generators
|
||||||
integer, external :: zmq_put_N_det_selectors
|
integer, external :: zmq_put_N_det_selectors
|
||||||
integer, external :: zmq_put_dvector
|
integer, external :: zmq_put_dvector
|
||||||
|
integer, external :: zmq_set_running
|
||||||
if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
|
if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
|
||||||
stop 'Unable to put psi on ZMQ server'
|
stop 'Unable to put psi on ZMQ server'
|
||||||
endif
|
endif
|
||||||
@ -73,7 +73,6 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
|
|||||||
! end do
|
! end do
|
||||||
|
|
||||||
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
|
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
|
||||||
integer, external :: add_task_to_taskserver, zmq_set_running
|
|
||||||
integer :: ipos
|
integer :: ipos
|
||||||
ipos=1
|
ipos=1
|
||||||
do i=1,N_mrcc_jobs
|
do i=1,N_mrcc_jobs
|
||||||
@ -105,7 +104,6 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
|
|||||||
stop 'Unable to add task to task server'
|
stop 'Unable to add task to task server'
|
||||||
endif
|
endif
|
||||||
endif
|
endif
|
||||||
|
|
||||||
if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
|
if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
|
||||||
print *, irp_here, ': Failed in zmq_set_running'
|
print *, irp_here, ': Failed in zmq_set_running'
|
||||||
endif
|
endif
|
||||||
@ -114,8 +112,7 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
|
|||||||
!$OMP PRIVATE(i)
|
!$OMP PRIVATE(i)
|
||||||
i = omp_get_thread_num()
|
i = omp_get_thread_num()
|
||||||
if (i==0) then
|
if (i==0) then
|
||||||
call mrcc_collector(zmq_socket_pull,E(mrcc_stoch_istate), relative_error, delta, delta_s2, mrcc)
|
call mrcc_collector(zmq_socket_pull,E, relative_error, delta, delta_s2, mrcc)
|
||||||
|
|
||||||
else
|
else
|
||||||
call mrcc_slave_inproc(i)
|
call mrcc_slave_inproc(i)
|
||||||
endif
|
endif
|
||||||
@ -146,15 +143,14 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
|
|||||||
|
|
||||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
||||||
|
|
||||||
double precision, intent(in) :: relative_error, E
|
double precision, intent(in) :: relative_error, E(N_states)
|
||||||
double precision, intent(out) :: mrcc(N_states)
|
double precision, intent(out) :: mrcc(N_states)
|
||||||
double precision, allocatable :: cp(:,:,:,:)
|
double precision, allocatable :: cp(:,:,:,:)
|
||||||
|
|
||||||
double precision, intent(out) :: delta(N_states, N_det_non_ref)
|
double precision, intent(out) :: delta(N_states, N_det_non_ref)
|
||||||
double precision, intent(out) :: delta_s2(N_states, N_det_non_ref)
|
double precision, intent(out) :: delta_s2(N_states, N_det_non_ref)
|
||||||
double precision, allocatable :: delta_loc(:,:,:), delta_det(:,:,:,:)
|
double precision, allocatable :: delta_loc(:,:,:,:), delta_det(:,:,:,:)
|
||||||
double precision, allocatable :: mrcc_detail(:,:)
|
double precision, allocatable :: mrcc_detail(:,:)
|
||||||
double precision :: mrcc_mwen(N_states)
|
|
||||||
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
||||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||||
|
|
||||||
@ -164,21 +160,31 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
|
|||||||
integer :: i, j, k, i_state, N, ntask
|
integer :: i, j, k, i_state, N, ntask
|
||||||
integer, allocatable :: task_id(:)
|
integer, allocatable :: task_id(:)
|
||||||
integer :: Nindex
|
integer :: Nindex
|
||||||
integer, allocatable :: ind(:)
|
integer :: ind
|
||||||
double precision, save :: time0 = -1.d0
|
double precision :: time, time0, timeInit, old_tooth
|
||||||
double precision :: time, timeLast, old_tooth
|
|
||||||
double precision, external :: omp_get_wtime
|
double precision, external :: omp_get_wtime
|
||||||
integer :: cur_cp, old_cur_cp
|
integer :: cur_cp, old_cur_cp
|
||||||
integer, allocatable :: parts_to_get(:)
|
integer, allocatable :: parts_to_get(:)
|
||||||
logical, allocatable :: actually_computed(:)
|
logical, allocatable :: actually_computed(:)
|
||||||
integer :: total_computed
|
integer :: total_computed
|
||||||
|
integer, parameter :: delta_loc_N = 4
|
||||||
|
integer :: delta_loc_slot, delta_loc_i(delta_loc_N)
|
||||||
|
double precision :: mrcc_mwen(N_states, delta_loc_N), lcoef(delta_loc_N)
|
||||||
|
logical :: ok
|
||||||
|
double precision :: usf, num
|
||||||
|
integer(8), save :: rezo = 0_8
|
||||||
|
|
||||||
|
usf = 0d0
|
||||||
|
num = 0d0
|
||||||
|
|
||||||
|
print *, "TARGET ERROR :", relative_error
|
||||||
|
delta = 0d0
|
||||||
|
delta_s2 = 0d0
|
||||||
allocate(delta_det(N_states, N_det_non_ref, 0:comb_teeth+1, 2))
|
allocate(delta_det(N_states, N_det_non_ref, 0:comb_teeth+1, 2))
|
||||||
allocate(cp(N_states, N_det_non_ref, N_cp, 2), mrcc_detail(N_states, N_det_generators))
|
allocate(cp(N_states, N_det_non_ref, N_cp, 2), mrcc_detail(N_states, N_det_generators))
|
||||||
allocate(delta_loc(N_states, N_det_non_ref, 2))
|
allocate(delta_loc(N_states, N_det_non_ref, 2, delta_loc_N))
|
||||||
mrcc_detail = 0d0
|
mrcc_detail = 0d0
|
||||||
delta_det = 0d0
|
delta_det = 0d0
|
||||||
!mrcc_detail = mrcc_detail / 0d0
|
|
||||||
cp = 0d0
|
cp = 0d0
|
||||||
total_computed = 0
|
total_computed = 0
|
||||||
character*(512) :: task
|
character*(512) :: task
|
||||||
@ -197,83 +203,116 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
|
|||||||
actually_computed = .false.
|
actually_computed = .false.
|
||||||
|
|
||||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||||
allocate(task_id(N_det_generators), ind(1))
|
allocate(task_id(N_det_generators))
|
||||||
more = 1
|
more = 1
|
||||||
if (time0 < 0.d0) then
|
time = omp_get_wtime()
|
||||||
call wall_time(time0)
|
time0 = time
|
||||||
endif
|
timeInit = time
|
||||||
timeLast = time0
|
|
||||||
cur_cp = 0
|
cur_cp = 0
|
||||||
old_cur_cp = 0
|
old_cur_cp = 0
|
||||||
|
delta_loc_slot = 1
|
||||||
|
delta_loc_i = 0
|
||||||
pullLoop : do while (more == 1)
|
pullLoop : do while (more == 1)
|
||||||
call pull_mrcc_results(zmq_socket_pull, Nindex, ind, mrcc_mwen, delta_loc, task_id, ntask)
|
call pull_mrcc_results(zmq_socket_pull, Nindex, ind, mrcc_mwen(1, delta_loc_slot), delta_loc(1,1,1,delta_loc_slot), task_id, ntask)
|
||||||
|
|
||||||
if(Nindex /= 1) stop "tried pull multiple Nindex"
|
if(Nindex /= 1) stop "tried pull multiple Nindex"
|
||||||
|
delta_loc_i(delta_loc_slot) = ind
|
||||||
do i=1,Nindex
|
|
||||||
mrcc_detail(:, ind(i)) += mrcc_mwen(:)
|
|
||||||
do j=1,N_cp !! optimizable
|
|
||||||
if(cps(ind(i), j) > 0d0) then
|
|
||||||
if(tooth_of_det(ind(i)) < cp_first_tooth(j)) stop "coef on supposedely deterministic det"
|
|
||||||
double precision :: fac
|
|
||||||
integer :: toothMwen
|
|
||||||
logical :: fracted
|
|
||||||
fac = cps(ind(i), j) / cps_N(j) * mrcc_weight_inv(ind(i)) * comb_step
|
|
||||||
do k=1,N_det_non_ref
|
|
||||||
do i_state=1,N_states
|
|
||||||
cp(i_state,k,j,1) += delta_loc(i_state,k,1) * fac
|
|
||||||
cp(i_state,k,j,2) += delta_loc(i_state,k,2) * fac
|
|
||||||
end do
|
|
||||||
end do
|
|
||||||
end if
|
|
||||||
end do
|
|
||||||
toothMwen = tooth_of_det(ind(i))
|
|
||||||
fracted = (toothMwen /= 0)
|
|
||||||
if(fracted) fracted = (ind(i) == first_det_of_teeth(toothMwen))
|
|
||||||
|
|
||||||
if(fracted) then
|
|
||||||
delta_det(:,:,toothMwen-1, 1) += delta_loc(:,:,1) * (1d0-fractage(toothMwen))
|
|
||||||
delta_det(:,:,toothMwen-1, 2) += delta_loc(:,:,2) * (1d0-fractage(toothMwen))
|
|
||||||
delta_det(:,:,toothMwen, 1) += delta_loc(:,:,1) * (fractage(toothMwen))
|
|
||||||
delta_det(:,:,toothMwen, 2) += delta_loc(:,:,2) * (fractage(toothMwen))
|
|
||||||
else
|
|
||||||
delta_det(:,:,toothMwen, 1) += delta_loc(:,:,1)
|
|
||||||
delta_det(:,:,toothMwen, 2) += delta_loc(:,:,2)
|
|
||||||
end if
|
|
||||||
|
|
||||||
parts_to_get(ind(i)) -= 1
|
|
||||||
if(parts_to_get(ind(i)) == 0) then
|
|
||||||
actually_computed(ind(i)) = .true.
|
|
||||||
!print *, "CONTRIB", ind(i), psi_non_ref_coef(ind(i),1), mrcc_detail(1, ind(i))
|
|
||||||
total_computed += 1
|
|
||||||
end if
|
|
||||||
end do
|
|
||||||
|
|
||||||
|
|
||||||
integer, external :: zmq_delete_tasks
|
integer, external :: zmq_delete_tasks
|
||||||
if (zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,ntask,more) == -1) then
|
if (zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,ntask,more) == -1) then
|
||||||
stop 'Unable to delete tasks'
|
stop 'Unable to delete tasks'
|
||||||
endif
|
endif
|
||||||
|
|
||||||
|
|
||||||
time = omp_get_wtime()
|
time = omp_get_wtime()
|
||||||
|
if(more /= 1 .or. delta_loc_slot == delta_loc_N) then
|
||||||
|
time0 = time
|
||||||
|
do i=1,delta_loc_N
|
||||||
|
if(delta_loc_i(i) /= 0) then
|
||||||
|
mrcc_detail(:, delta_loc_i(i)) += mrcc_mwen(:,i)
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
|
||||||
if(time - timeLast > 1d0 .or. more /= 1) then
|
do j=1,N_cp !! optimizable
|
||||||
timeLast = time
|
ok = .false.
|
||||||
|
do i=1,delta_loc_N
|
||||||
|
if(delta_loc_i(i) == 0) then
|
||||||
|
lcoef(i) = 0d0
|
||||||
|
else
|
||||||
|
lcoef(i) = cps(delta_loc_i(i), j) / cps_N(j) * mrcc_weight_inv(delta_loc_i(i)) * comb_step
|
||||||
|
if(lcoef(i) /= 0d0) then
|
||||||
|
ok = .true.
|
||||||
|
end if
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
if(.not. ok) cycle
|
||||||
|
double precision :: fac
|
||||||
|
integer :: toothMwen
|
||||||
|
logical :: fracted, toothMwendid(0:10000)
|
||||||
|
do k=1,N_det_non_ref
|
||||||
|
do i_state=1,N_states
|
||||||
|
cp(i_state,k,j,1) += delta_loc(i_state,k,1,1) * lcoef(1) + &
|
||||||
|
delta_loc(i_state,k,1,2) * lcoef(2) + &
|
||||||
|
delta_loc(i_state,k,1,3) * lcoef(3) + &
|
||||||
|
delta_loc(i_state,k,1,4) * lcoef(4)
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
|
||||||
|
do k=1,N_det_non_ref
|
||||||
|
do i_state=1,N_states
|
||||||
|
cp(i_state,k,j,2) += delta_loc(i_state,k,2,1) * lcoef(1) + &
|
||||||
|
delta_loc(i_state,k,2,2) * lcoef(2) + &
|
||||||
|
delta_loc(i_state,k,2,3) * lcoef(3) + &
|
||||||
|
delta_loc(i_state,k,2,4) * lcoef(4)
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
|
||||||
|
end do
|
||||||
|
|
||||||
|
do i=1,delta_loc_N
|
||||||
|
ind = delta_loc_i(i)
|
||||||
|
if(ind == 0) cycle
|
||||||
|
toothMwen = tooth_of_det(ind)
|
||||||
|
|
||||||
|
fracted = (toothMwen /= 0)
|
||||||
|
if(fracted) fracted = (ind == first_det_of_teeth(toothMwen))
|
||||||
|
|
||||||
|
if(fracted) then
|
||||||
|
delta_det(:,:,toothMwen-1, 1) += delta_loc(:,:,1,i) * (1d0-fractage(toothMwen))
|
||||||
|
delta_det(:,:,toothMwen-1, 2) += delta_loc(:,:,2,i) * (1d0-fractage(toothMwen))
|
||||||
|
delta_det(:,:,toothMwen, 1) += delta_loc(:,:,1,i) * (fractage(toothMwen))
|
||||||
|
delta_det(:,:,toothMwen, 2) += delta_loc(:,:,2,i) * (fractage(toothMwen))
|
||||||
|
else
|
||||||
|
delta_det(:,:,toothMwen, 1) += delta_loc(:,:,1,i)
|
||||||
|
delta_det(:,:,toothMwen, 2) += delta_loc(:,:,2,i)
|
||||||
|
end if
|
||||||
|
parts_to_get(ind) -= 1
|
||||||
|
if(parts_to_get(ind) == 0) then
|
||||||
|
actually_computed(ind) = .true.
|
||||||
|
total_computed += 1
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
|
||||||
|
delta_loc_slot = 1
|
||||||
|
delta_loc_i = 0
|
||||||
|
|
||||||
|
|
||||||
|
!if(time - time0 > 10d0 .or. more /= 1) then
|
||||||
cur_cp = N_cp
|
cur_cp = N_cp
|
||||||
if(.not. actually_computed(mrcc_jobs(1))) cycle pullLoop
|
!if(.not. actually_computed(mrcc_jobs(1))) cycle pullLoop
|
||||||
|
|
||||||
do i=2,N_det_generators
|
do i=1,N_det_generators
|
||||||
if(.not. actually_computed(mrcc_jobs(i))) then
|
if(.not. actually_computed(mrcc_jobs(i))) then
|
||||||
print *, "first not comp", i
|
if(i==1) then
|
||||||
cur_cp = done_cp_at(i-1)
|
cur_cp = 0
|
||||||
|
else
|
||||||
|
cur_cp = done_cp_at(i-1)
|
||||||
|
end if
|
||||||
exit
|
exit
|
||||||
end if
|
end if
|
||||||
end do
|
end do
|
||||||
if(cur_cp == 0) cycle pullLoop
|
if(cur_cp == 0) then
|
||||||
|
print *, "no checkpoint reached so far..."
|
||||||
|
cycle pullLoop
|
||||||
|
end if
|
||||||
!!!!!!!!!!!!
|
!!!!!!!!!!!!
|
||||||
double precision :: su, su2, eqt, avg, E0, val
|
double precision :: su, su2, eqt, avg, E0, val
|
||||||
integer, external :: zmq_abort
|
integer, external :: zmq_abort
|
||||||
@ -281,14 +320,10 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
|
|||||||
su = 0d0
|
su = 0d0
|
||||||
su2 = 0d0
|
su2 = 0d0
|
||||||
|
|
||||||
if(N_states > 1) stop "mrcc_stoch : N_states == 1"
|
|
||||||
do i=1, int(cps_N(cur_cp))
|
do i=1, int(cps_N(cur_cp))
|
||||||
!if(.not. actually_computed(i)) stop "not computed"
|
|
||||||
!call get_comb_val(comb(i), mrcc_detail, cp_first_tooth(cur_cp), val)
|
|
||||||
call get_comb_val(comb(i), mrcc_detail, cur_cp, val)
|
call get_comb_val(comb(i), mrcc_detail, cur_cp, val)
|
||||||
!val = mrcc_detail(1, i) * mrcc_weight_inv(i) * comb_step
|
su += val
|
||||||
su += val ! cps(i, cur_cp) * val
|
su2 += val**2
|
||||||
su2 += val**2 ! cps(i, cur_cp) * val**2
|
|
||||||
end do
|
end do
|
||||||
avg = su / cps_N(cur_cp)
|
avg = su / cps_N(cur_cp)
|
||||||
eqt = dsqrt( ((su2 / cps_N(cur_cp)) - avg**2) / cps_N(cur_cp) )
|
eqt = dsqrt( ((su2 / cps_N(cur_cp)) - avg**2) / cps_N(cur_cp) )
|
||||||
@ -296,32 +331,23 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
|
|||||||
if(cp_first_tooth(cur_cp) <= comb_teeth) then
|
if(cp_first_tooth(cur_cp) <= comb_teeth) then
|
||||||
E0 = E0 + mrcc_detail(1, first_det_of_teeth(cp_first_tooth(cur_cp))) * (1d0-fractage(cp_first_tooth(cur_cp)))
|
E0 = E0 + mrcc_detail(1, first_det_of_teeth(cp_first_tooth(cur_cp))) * (1d0-fractage(cp_first_tooth(cur_cp)))
|
||||||
end if
|
end if
|
||||||
call wall_time(time)
|
|
||||||
if ((dabs(eqt) < relative_error .and. cps_N(cur_cp) >= 30) .or. total_computed == N_det_generators) then
|
|
||||||
! Termination
|
|
||||||
!print '(G10.3, 2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
|
|
||||||
|
|
||||||
! print *, "GREPME", cur_cp, E+E0+avg, eqt, time-time0, total_computed
|
print '(I5,F15.7,E12.4,F10.2)', cur_cp, E(mrcc_stoch_istate)+E0+avg, eqt, time-timeInit
|
||||||
|
|
||||||
|
if ((dabs(eqt) < relative_error .and. cps_N(cur_cp) >= 30) .or. total_computed == N_det_generators) then
|
||||||
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
|
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
|
||||||
call sleep(1)
|
call sleep(1)
|
||||||
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
|
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
|
||||||
print *, irp_here, ': Error in sending abort signal (2)'
|
print *, irp_here, ': Error in sending abort signal (2)'
|
||||||
endif
|
endif
|
||||||
endif
|
endif
|
||||||
|
|
||||||
else
|
|
||||||
if (cur_cp > old_cur_cp) then
|
|
||||||
old_cur_cp = cur_cp
|
|
||||||
! print *, "GREPME", cur_cp, E+E0+avg, eqt, time-time0, total_computed
|
|
||||||
|
|
||||||
!print '(G10.3, 2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
|
|
||||||
endif
|
|
||||||
endif
|
endif
|
||||||
|
else
|
||||||
|
delta_loc_slot += 1
|
||||||
end if
|
end if
|
||||||
end do pullLoop
|
end do pullLoop
|
||||||
|
|
||||||
if(total_computed == N_det_generators) then
|
if(total_computed == N_det_generators) then
|
||||||
print *, "TOTALLY COMPUTED"
|
|
||||||
delta = 0d0
|
delta = 0d0
|
||||||
delta_s2 = 0d0
|
delta_s2 = 0d0
|
||||||
do i=comb_teeth+1,0,-1
|
do i=comb_teeth+1,0,-1
|
||||||
@ -329,22 +355,15 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
|
|||||||
delta_s2 += delta_det(:,:,i,2)
|
delta_s2 += delta_det(:,:,i,2)
|
||||||
end do
|
end do
|
||||||
else
|
else
|
||||||
|
delta = cp(:,:,cur_cp,1)
|
||||||
|
delta_s2 = cp(:,:,cur_cp,2)
|
||||||
delta = cp(:,:,cur_cp,1)
|
do i=cp_first_tooth(cur_cp)-1,0,-1
|
||||||
delta_s2 = cp(:,:,cur_cp,2)
|
delta += delta_det(:,:,i,1)
|
||||||
|
delta_s2 += delta_det(:,:,i,2)
|
||||||
do i=cp_first_tooth(cur_cp)-1,0,-1
|
end do
|
||||||
delta += delta_det(:,:,i,1)
|
|
||||||
delta_s2 += delta_det(:,:,i,2)
|
|
||||||
end do
|
|
||||||
|
|
||||||
end if
|
end if
|
||||||
|
mrcc = E
|
||||||
mrcc(1) = E
|
|
||||||
|
|
||||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||||
|
|
||||||
end subroutine
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
@ -380,7 +399,7 @@ end function
|
|||||||
&BEGIN_PROVIDER [ integer, N_cps_max ]
|
&BEGIN_PROVIDER [ integer, N_cps_max ]
|
||||||
implicit none
|
implicit none
|
||||||
comb_teeth = 16
|
comb_teeth = 16
|
||||||
N_cps_max = 32
|
N_cps_max = 64
|
||||||
!comb_per_cp = 64
|
!comb_per_cp = 64
|
||||||
gen_per_cp = (N_det_generators / N_cps_max) + 1
|
gen_per_cp = (N_det_generators / N_cps_max) + 1
|
||||||
N_cps_max += 1
|
N_cps_max += 1
|
||||||
@ -402,6 +421,8 @@ END_PROVIDER
|
|||||||
integer :: i, j, last_full, dets(comb_teeth)
|
integer :: i, j, last_full, dets(comb_teeth)
|
||||||
integer :: k, l, cur_cp, under_det(comb_teeth+1)
|
integer :: k, l, cur_cp, under_det(comb_teeth+1)
|
||||||
integer, allocatable :: iorder(:), first_cp(:)
|
integer, allocatable :: iorder(:), first_cp(:)
|
||||||
|
double precision :: tmp
|
||||||
|
|
||||||
|
|
||||||
allocate(iorder(N_det_generators), first_cp(N_cps_max+1))
|
allocate(iorder(N_det_generators), first_cp(N_cps_max+1))
|
||||||
allocate(computed(N_det_generators))
|
allocate(computed(N_det_generators))
|
||||||
@ -481,11 +502,10 @@ END_PROVIDER
|
|||||||
cps(:, N_cp) = 0d0
|
cps(:, N_cp) = 0d0
|
||||||
cp_first_tooth(N_cp) = comb_teeth+1
|
cp_first_tooth(N_cp) = comb_teeth+1
|
||||||
|
|
||||||
iorder = -1132154665
|
!iorder = -1132154665
|
||||||
do i=1,N_cp-1
|
!do i=1,N_cp-1
|
||||||
call isort(mrcc_jobs(first_cp(i)+1:first_cp(i+1)),iorder,first_cp(i+1)-first_cp(i))
|
! call isort(mrcc_jobs(first_cp(i)+1:first_cp(i+1)),iorder,first_cp(i+1)-first_cp(i))
|
||||||
end do
|
!end do
|
||||||
! end subroutine
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
@ -44,7 +44,7 @@ subroutine run_mrcc_slave(thread,iproc,energy)
|
|||||||
!,delta_ij_s2_loc(N_states,N_det_non_ref,N_det_ref) &
|
!,delta_ij_s2_loc(N_states,N_det_non_ref,N_det_ref) &
|
||||||
|
|
||||||
|
|
||||||
allocate(abuf(N_int, 2, N_det_non_ref))
|
allocate(abuf(N_int, 2, N_det_non_ref))
|
||||||
|
|
||||||
allocate(mrcc_detail(N_states, N_det_generators))
|
allocate(mrcc_detail(N_states, N_det_generators))
|
||||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||||
@ -69,7 +69,6 @@ subroutine run_mrcc_slave(thread,iproc,energy)
|
|||||||
else
|
else
|
||||||
integer :: i_generator, i_i_generator, subset
|
integer :: i_generator, i_i_generator, subset
|
||||||
read (task,*) subset, ind
|
read (task,*) subset, ind
|
||||||
|
|
||||||
! if(buf%N == 0) then
|
! if(buf%N == 0) then
|
||||||
! ! Only first time
|
! ! Only first time
|
||||||
! call create_selection_buffer(1, 2, buf)
|
! call create_selection_buffer(1, 2, buf)
|
||||||
|
@ -474,6 +474,107 @@ subroutine bitstring_to_list_ab_old( string, list, n_elements, Nint)
|
|||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
|
subroutine i_H_j_s2(key_i,key_j,Nint,hij,s2)
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Returns <i|H|j> where i and j are determinants
|
||||||
|
END_DOC
|
||||||
|
integer, intent(in) :: Nint
|
||||||
|
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
|
||||||
|
double precision, intent(out) :: hij, s2
|
||||||
|
|
||||||
|
integer :: exc(0:2,2,2)
|
||||||
|
integer :: degree
|
||||||
|
double precision :: get_mo_bielec_integral
|
||||||
|
integer :: m,n,p,q
|
||||||
|
integer :: i,j,k
|
||||||
|
integer :: occ(Nint*bit_kind_size,2)
|
||||||
|
double precision :: diag_H_mat_elem, phase,phase_2
|
||||||
|
integer :: n_occ_ab(2)
|
||||||
|
PROVIDE mo_bielec_integrals_in_map mo_integrals_map big_array_exchange_integrals
|
||||||
|
|
||||||
|
ASSERT (Nint > 0)
|
||||||
|
ASSERT (Nint == N_int)
|
||||||
|
ASSERT (sum(popcnt(key_i(:,1))) == elec_alpha_num)
|
||||||
|
ASSERT (sum(popcnt(key_i(:,2))) == elec_beta_num)
|
||||||
|
ASSERT (sum(popcnt(key_j(:,1))) == elec_alpha_num)
|
||||||
|
ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num)
|
||||||
|
|
||||||
|
hij = 0.d0
|
||||||
|
s2 = 0d0
|
||||||
|
!DIR$ FORCEINLINE
|
||||||
|
call get_excitation_degree(key_i,key_j,degree,Nint)
|
||||||
|
integer :: spin
|
||||||
|
select case (degree)
|
||||||
|
case (2)
|
||||||
|
call get_double_excitation(key_i,key_j,exc,phase,Nint)
|
||||||
|
|
||||||
|
if (exc(0,1,1) == 1) then
|
||||||
|
! Mono alpha, mono beta
|
||||||
|
if(exc(1,1,1) == exc(1,2,2) )then
|
||||||
|
if(exc(1,1,2) == exc(1,2,1)) s2 = -phase !!!!!
|
||||||
|
hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1))
|
||||||
|
else if (exc(1,2,1) ==exc(1,1,2))then
|
||||||
|
hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2))
|
||||||
|
else
|
||||||
|
hij = phase*get_mo_bielec_integral( &
|
||||||
|
exc(1,1,1), &
|
||||||
|
exc(1,1,2), &
|
||||||
|
exc(1,2,1), &
|
||||||
|
exc(1,2,2) ,mo_integrals_map)
|
||||||
|
endif
|
||||||
|
else if (exc(0,1,1) == 2) then
|
||||||
|
! Double alpha
|
||||||
|
hij = phase*(get_mo_bielec_integral( &
|
||||||
|
exc(1,1,1), &
|
||||||
|
exc(2,1,1), &
|
||||||
|
exc(1,2,1), &
|
||||||
|
exc(2,2,1) ,mo_integrals_map) - &
|
||||||
|
get_mo_bielec_integral( &
|
||||||
|
exc(1,1,1), &
|
||||||
|
exc(2,1,1), &
|
||||||
|
exc(2,2,1), &
|
||||||
|
exc(1,2,1) ,mo_integrals_map) )
|
||||||
|
else if (exc(0,1,2) == 2) then
|
||||||
|
! Double beta
|
||||||
|
hij = phase*(get_mo_bielec_integral( &
|
||||||
|
exc(1,1,2), &
|
||||||
|
exc(2,1,2), &
|
||||||
|
exc(1,2,2), &
|
||||||
|
exc(2,2,2) ,mo_integrals_map) - &
|
||||||
|
get_mo_bielec_integral( &
|
||||||
|
exc(1,1,2), &
|
||||||
|
exc(2,1,2), &
|
||||||
|
exc(2,2,2), &
|
||||||
|
exc(1,2,2) ,mo_integrals_map) )
|
||||||
|
endif
|
||||||
|
case (1)
|
||||||
|
call get_mono_excitation(key_i,key_j,exc,phase,Nint)
|
||||||
|
!DIR$ FORCEINLINE
|
||||||
|
call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint)
|
||||||
|
if (exc(0,1,1) == 1) then
|
||||||
|
! Mono alpha
|
||||||
|
m = exc(1,1,1)
|
||||||
|
p = exc(1,2,1)
|
||||||
|
spin = 1
|
||||||
|
else
|
||||||
|
! Mono beta
|
||||||
|
m = exc(1,1,2)
|
||||||
|
p = exc(1,2,2)
|
||||||
|
spin = 2
|
||||||
|
endif
|
||||||
|
call get_mono_excitation_from_fock(key_i,key_j,p,m,spin,phase,hij)
|
||||||
|
|
||||||
|
case (0)
|
||||||
|
print *," ZERO"
|
||||||
|
double precision, external :: diag_S_mat_elem
|
||||||
|
s2 = diag_S_mat_elem(key_i,Nint)
|
||||||
|
hij = diag_H_mat_elem(key_i,Nint)
|
||||||
|
end select
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
subroutine i_H_j(key_i,key_j,Nint,hij)
|
subroutine i_H_j(key_i,key_j,Nint,hij)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
|
Loading…
Reference in New Issue
Block a user