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quantum_package/docs/source/modules/dressing.rst
Anthony Scemama 4b21b8cd0e Fixed tests
2018-12-18 17:30:16 +01:00

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.. _dressing:
.. program:: dressing
.. default-role:: option
=========
dress_zmq
=========
Module to facilitate the construction of modules using dressed Hamiltonians, parallelized
with |ZeroMQ|.
EZFIO parameters
----------------
.. option:: thresh_dressed_ci
Threshold on the convergence of the dressed |CI| energy
Default: 1.e-5
.. option:: n_it_max_dressed_ci
Maximum number of dressed |CI| iterations
Default: 10
.. option:: dress_relative_error
Stop stochastic dressing when the relative error is smaller than :option:`perturbation PT2_relative_error`
Default: 0.001
Providers
---------
.. c:var:: delta_ij
.. code:: text
double precision, allocatable :: delta_ij (N_states,N_det,2)
File: :file:`dressing.irp.f`
.. c:var:: delta_ij_tmp
.. code:: text
double precision, allocatable :: delta_ij_tmp (N_states,N_det_delta_ij,2)
File: :file:`dressing.irp.f`
.. c:var:: dress_dot_f
.. code:: text
integer, allocatable :: dress_dot_f (dress_N_cp)
integer, allocatable :: dress_p (N_det_generators)
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: dress_dot_n_0
.. code:: text
double precision, allocatable :: dress_e (N_det_generators,dress_N_cp)
integer, allocatable :: dress_dot_t (0:dress_N_cp)
integer, allocatable :: dress_dot_n_0 (0:dress_N_cp)
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: dress_dot_t
.. code:: text
double precision, allocatable :: dress_e (N_det_generators,dress_N_cp)
integer, allocatable :: dress_dot_t (0:dress_N_cp)
integer, allocatable :: dress_dot_n_0 (0:dress_N_cp)
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: dress_e
.. code:: text
double precision, allocatable :: dress_e (N_det_generators,dress_N_cp)
integer, allocatable :: dress_dot_t (0:dress_N_cp)
integer, allocatable :: dress_dot_n_0 (0:dress_N_cp)
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: dress_e0_denominator
.. code:: text
double precision, allocatable :: dress_e0_denominator (N_states)
File: :file:`energy.irp.f`
E0 in the denominator of the dress
.. c:var:: dress_m_m
.. code:: text
integer, allocatable :: dress_m_m (dress_N_cp_max)
integer, allocatable :: pt2_j_ (N_det_generators)
double precision, allocatable :: pt2_u (N_det_generators)
integer, allocatable :: dress_r1_ (0:N_det_generators)
double precision, allocatable :: dress_m_mi (dress_N_cp_max,N_det_generators+1)
integer, allocatable :: dress_t (N_det_generators)
integer :: dress_n_cp
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: dress_m_mi
.. code:: text
integer, allocatable :: dress_m_m (dress_N_cp_max)
integer, allocatable :: pt2_j_ (N_det_generators)
double precision, allocatable :: pt2_u (N_det_generators)
integer, allocatable :: dress_r1_ (0:N_det_generators)
double precision, allocatable :: dress_m_mi (dress_N_cp_max,N_det_generators+1)
integer, allocatable :: dress_t (N_det_generators)
integer :: dress_n_cp
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: dress_n_cp
.. code:: text
integer, allocatable :: dress_m_m (dress_N_cp_max)
integer, allocatable :: pt2_j_ (N_det_generators)
double precision, allocatable :: pt2_u (N_det_generators)
integer, allocatable :: dress_r1_ (0:N_det_generators)
double precision, allocatable :: dress_m_mi (dress_N_cp_max,N_det_generators+1)
integer, allocatable :: dress_t (N_det_generators)
integer :: dress_n_cp
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: dress_n_cp_max
.. code:: text
integer :: dress_n_cp_max
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: dress_p
.. code:: text
integer, allocatable :: dress_dot_f (dress_N_cp)
integer, allocatable :: dress_p (N_det_generators)
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: dress_r1
.. code:: text
integer, allocatable :: pt2_j (N_det_generators)
integer, allocatable :: dress_r1 (0:N_det_generators)
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: dress_r1_
.. code:: text
integer, allocatable :: dress_m_m (dress_N_cp_max)
integer, allocatable :: pt2_j_ (N_det_generators)
double precision, allocatable :: pt2_u (N_det_generators)
integer, allocatable :: dress_r1_ (0:N_det_generators)
double precision, allocatable :: dress_m_mi (dress_N_cp_max,N_det_generators+1)
integer, allocatable :: dress_t (N_det_generators)
integer :: dress_n_cp
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: dress_stoch_istate
.. code:: text
integer :: dress_stoch_istate
File: :file:`dress_stoch_routines.irp.f`
State for stochatsic dressing
.. c:var:: dress_t
.. code:: text
integer, allocatable :: dress_m_m (dress_N_cp_max)
integer, allocatable :: pt2_j_ (N_det_generators)
double precision, allocatable :: pt2_u (N_det_generators)
integer, allocatable :: dress_r1_ (0:N_det_generators)
double precision, allocatable :: dress_m_mi (dress_N_cp_max,N_det_generators+1)
integer, allocatable :: dress_t (N_det_generators)
integer :: dress_n_cp
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: initialize_dress_e0_denominator
.. code:: text
logical :: initialize_dress_e0_denominator
File: :file:`energy.irp.f`
If true, initialize dress_E0_denominator
.. c:var:: n_det_delta_ij
.. code:: text
integer :: n_det_delta_ij
File: :file:`dressing.irp.f`
.. c:var:: psi_from_sorted_gen
.. code:: text
integer, allocatable :: psi_from_sorted_gen (N_det)
File: :file:`alpha_factory.irp.f`
.. c:var:: pt2_cw
.. code:: text
double precision, allocatable :: pt2_w (N_det_generators)
double precision, allocatable :: pt2_cw (0:N_det_generators)
double precision :: pt2_w_t
double precision :: pt2_u_0
integer, allocatable :: pt2_n_0 (pt2_N_teeth+1)
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: pt2_f
.. code:: text
integer :: pt2_n_teeth
integer :: pt2_mindetinfirstteeth
integer :: pt2_n_tasks_max
integer, allocatable :: pt2_f (N_det_generators)
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: pt2_j
.. code:: text
integer, allocatable :: pt2_j (N_det_generators)
integer, allocatable :: dress_r1 (0:N_det_generators)
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: pt2_j_
.. code:: text
integer, allocatable :: dress_m_m (dress_N_cp_max)
integer, allocatable :: pt2_j_ (N_det_generators)
double precision, allocatable :: pt2_u (N_det_generators)
integer, allocatable :: dress_r1_ (0:N_det_generators)
double precision, allocatable :: dress_m_mi (dress_N_cp_max,N_det_generators+1)
integer, allocatable :: dress_t (N_det_generators)
integer :: dress_n_cp
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: pt2_mindetinfirstteeth
.. code:: text
integer :: pt2_n_teeth
integer :: pt2_mindetinfirstteeth
integer :: pt2_n_tasks_max
integer, allocatable :: pt2_f (N_det_generators)
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: pt2_n_0
.. code:: text
double precision, allocatable :: pt2_w (N_det_generators)
double precision, allocatable :: pt2_cw (0:N_det_generators)
double precision :: pt2_w_t
double precision :: pt2_u_0
integer, allocatable :: pt2_n_0 (pt2_N_teeth+1)
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: pt2_n_tasks_max
.. code:: text
integer :: pt2_n_teeth
integer :: pt2_mindetinfirstteeth
integer :: pt2_n_tasks_max
integer, allocatable :: pt2_f (N_det_generators)
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: pt2_n_teeth
.. code:: text
integer :: pt2_n_teeth
integer :: pt2_mindetinfirstteeth
integer :: pt2_n_tasks_max
integer, allocatable :: pt2_f (N_det_generators)
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: pt2_u
.. code:: text
integer, allocatable :: dress_m_m (dress_N_cp_max)
integer, allocatable :: pt2_j_ (N_det_generators)
double precision, allocatable :: pt2_u (N_det_generators)
integer, allocatable :: dress_r1_ (0:N_det_generators)
double precision, allocatable :: dress_m_mi (dress_N_cp_max,N_det_generators+1)
integer, allocatable :: dress_t (N_det_generators)
integer :: dress_n_cp
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: pt2_u_0
.. code:: text
double precision, allocatable :: pt2_w (N_det_generators)
double precision, allocatable :: pt2_cw (0:N_det_generators)
double precision :: pt2_w_t
double precision :: pt2_u_0
integer, allocatable :: pt2_n_0 (pt2_N_teeth+1)
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: pt2_w
.. code:: text
double precision, allocatable :: pt2_w (N_det_generators)
double precision, allocatable :: pt2_cw (0:N_det_generators)
double precision :: pt2_w_t
double precision :: pt2_u_0
integer, allocatable :: pt2_n_0 (pt2_N_teeth+1)
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: pt2_w_t
.. code:: text
double precision, allocatable :: pt2_w (N_det_generators)
double precision, allocatable :: pt2_cw (0:N_det_generators)
double precision :: pt2_w_t
double precision :: pt2_u_0
integer, allocatable :: pt2_n_0 (pt2_N_teeth+1)
File: :file:`dress_stoch_routines.irp.f`
Subroutines / functions
-----------------------
.. c:function:: alpha_callback
.. code:: text
subroutine alpha_callback(delta_ij_loc, i_generator, subset, csubset, iproc)
File: :file:`alpha_factory.irp.f`
.. c:function:: alpha_callback_mask
.. code:: text
subroutine alpha_callback_mask(delta_ij_loc, i_gen, sp, mask, bannedOrb, banned, indexes, indexes_end, rabuf, siz, iproc)
File: :file:`alpha_factory.irp.f`
.. c:function:: bitstring_to_list_in_selection
.. code:: text
subroutine bitstring_to_list_in_selection( string, list, n_elements, Nint)
File: :file:`alpha_factory.irp.f`
Gives the inidices(+1) of the bits set to 1 in the bit string
.. c:function:: count_d1
.. code:: text
subroutine count_d1(countedOrb, p)
File: :file:`alpha_factory.irp.f`
.. c:function:: count_d2
.. code:: text
subroutine count_d2(counted, p, sp)
File: :file:`alpha_factory.irp.f`
.. c:function:: count_pq
.. code:: text
subroutine count_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, countedGlob, countedOrb, counted, interesting)
File: :file:`alpha_factory.irp.f`
.. c:function:: create_indexes
.. code:: text
subroutine create_indexes(countedGlob, countedOrb, counted, indexes, siz)
File: :file:`alpha_factory.irp.f`
.. c:function:: dress_collector
.. code:: text
subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, dress, istate)
File: :file:`dress_stoch_routines.irp.f`
.. c:function:: dress_find_sample
.. code:: text
integer function dress_find_sample(v, w)
File: :file:`dress_stoch_routines.irp.f`
.. c:function:: dress_slave
.. code:: text
subroutine dress_slave
File: :file:`dress_slave.irp.f`
Helper subroutine to compute the dress in distributed mode.
.. c:function:: dress_slave_inproc
.. code:: text
subroutine dress_slave_inproc(i)
File: :file:`dress_stoch_routines.irp.f`
.. c:function:: dress_slave_tcp
.. code:: text
subroutine dress_slave_tcp(i,energy)
File: :file:`dress_slave.irp.f`
.. c:function:: dress_zmq
.. code:: text
subroutine dress_zmq()
File: :file:`dress_zmq_routines.irp.f`
.. c:function:: generate_singles_and_doubles
.. code:: text
subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index, subset, csubset, iproc)
File: :file:`alpha_factory.irp.f`
TODO
.. c:function:: get_d1
.. code:: text
subroutine get_d1(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp)
File: :file:`alpha_factory.irp.f`
.. c:function:: get_d2
.. code:: text
subroutine get_d2(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp)
File: :file:`alpha_factory.irp.f`
.. c:function:: past_d1
.. code:: text
subroutine past_d1(bannedOrb, p)
File: :file:`alpha_factory.irp.f`
.. c:function:: past_d2
.. code:: text
subroutine past_d2(banned, p, sp)
File: :file:`alpha_factory.irp.f`
.. c:function:: provide_everything
.. code:: text
subroutine provide_everything
File: :file:`dress_slave.irp.f`
.. c:function:: pull_dress_results
.. code:: text
subroutine pull_dress_results(zmq_socket_pull, m_task, f, edI_task, edI_index, breve_delta_m, task_id, n_tasks)
File: :file:`run_dress_slave.irp.f`
.. c:function:: push_dress_results
.. code:: text
subroutine push_dress_results(zmq_socket_push, m_task, f, edI_task, edI_index, breve_delta_m, task_id, n_tasks)
File: :file:`run_dress_slave.irp.f`
.. c:function:: run_dress_slave
.. code:: text
subroutine run_dress_slave(thread,iproce,energy)
File: :file:`run_dress_slave.irp.f`
.. c:function:: run_dressing
.. code:: text
subroutine run_dressing(N_st,energy)
File: :file:`dress_general.irp.f`
.. c:function:: run_wf
.. code:: text
subroutine run_wf
File: :file:`dress_slave.irp.f`
.. c:function:: splash_pq
.. code:: text
subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, indexes, abuf, interesting)
File: :file:`alpha_factory.irp.f`
.. c:function:: spot_isinwf
.. code:: text
subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting)
File: :file:`alpha_factory.irp.f`
.. c:function:: testteethbuilding
.. code:: text
logical function testTeethBuilding(minF, N)
File: :file:`dress_stoch_routines.irp.f`
.. c:function:: zmq_dress
.. code:: text
subroutine ZMQ_dress(E, dress, delta_out, delta_s2_out, relative_error)
File: :file:`dress_stoch_routines.irp.f`
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