Fixed multi-state selection

2019-01-15 11:44:29 +01:00 · 2019-01-15 11:44:29 +01:00 · b1f17b91f8
parent 3529637c32
commit b1f17b91f8
8 changed files with 59 additions and 39 deletions
--- a/docs/source/programmers_guide/conventions.rst
+++ b/docs/source/programmers_guide/conventions.rst
@ -88,11 +88,20 @@ IRPF90

 The code can be automatically indented with :command:`irp_indent`.

-Mathematical formulas in the `BEGIN_DOC...END_DOC` sections sould be written
-in LaTeX format, between `$` symbols.
+Lines sould not be longer than 80 characters.
+
+Mathematical formulas in the `BEGIN_DOC...END_DOC` sections sould be written in
+LaTeX format, between `$` symbols.
+
+All the providers, subroutines and functions should have a
+`BEGIN_DOC...END_DOC` block.

 Providers should never be present in the same file as a main program.

-
+String must not use double quotes (`"`) but single quotes (`'`).
+
+After a `read` statement there should be no comma.
+
+Only standard Fortran is allowed : Intel or GNU extensions are forbidden.


--- a/src/cipsi/pt2_stoch_routines.irp.f
+++ b/src/cipsi/pt2_stoch_routines.irp.f
@ -116,6 +116,11 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
  integer(ZMQ_PTR), external     :: new_zmq_to_qp_run_socket
  type(selection_buffer)         :: b

+  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 psi_selectors_coef_transp psi_det_sorted
+

  if (N_det < max(10,N_states)) then
    pt2=0.d0
--- a/src/cipsi/run_selection_slave.irp.f
+++ b/src/cipsi/run_selection_slave.irp.f
@ -26,6 +26,8 @@ subroutine run_selection_slave(thread,iproc,energy)
  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 N_int pt2_F
+  PROVIDE psi_selectors_coef_transp psi_det_sorted
+

  zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()

--- a/src/cipsi/selection.irp.f
+++ b/src/cipsi/selection.irp.f
@ -3,23 +3,9 @@ use bitmasks
 BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
   implicit none
   BEGIN_DOC
-   ! Weights in the state-average calculation of the density matrix
+   ! Weights used in the selection criterion
   END_DOC
-   logical                        :: exists
-
-   selection_weight(:) = 1.d0
-   if (used_weight == 0) then
-     selection_weight(:) = c0_weight(:)
-   else if (used_weight == 1) then
-     selection_weight(:) = 1./N_states
-   else
-     call ezfio_has_determinants_state_average_weight(exists)
-     if (exists) then
-       call ezfio_get_determinants_state_average_weight(selection_weight)
-     endif
-   endif
-   selection_weight(:) = selection_weight(:)+1.d-31
-   selection_weight(:) = selection_weight(:)/(sum(selection_weight(:)))
+   selection_weight(1:N_states) = c0_weight(1:N_states)
 END_PROVIDER


@ -171,9 +157,25 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
  double precision :: rss
  double precision, external :: memory_of_double, memory_of_int

-  rss = memory_of_int( (8*N_int+5)*N_det + N_det_alpha_unique + 4*N_int*N_det_selectors)
-  rss += memory_of_double(mo_num*mo_num*(N_states+1))
+  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 psi_selectors_coef_transp
+
+  rss = memory_of_double(             &
+            N_int*2*N_det             &   ! preinteresting_det
+          + N_int*2*N_det             &   ! fullminilist
+          + N_int*2*N_det_selectors   &   ! minilist
+          + N_states*mo_num*mo_num    &   ! mat
+        ) + memory_of_int(            &
+          + (N_det+1)*2               &   ! preinteresting, prefullinteresting,
+          + (N_det+1)*2               &   ! interesting, fullinteresting
+          + mo_num*mo_num/2           &   ! banned
+          + mo_num/2                  &   ! bannedOrb
+        )
+
  call check_mem(rss,irp_here)
+
  allocate (preinteresting_det(N_int,2,N_det))

  monoAdo = .true.
@ -200,11 +202,6 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
  allocate (indices(N_det),  &
            exc_degree(max(N_det_alpha_unique,N_det_beta_unique)))

-  PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
-  PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
-  PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
-  PROVIDE psi_bilinear_matrix_transp_order
-
  k=1
  do i=1,N_det_alpha_unique
    call get_excitation_degree_spin(psi_det_alpha_unique(1,i), &
@ -561,11 +558,11 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
        variance(istate) = variance(istate) + alpha_h_psi * alpha_h_psi
        norm(istate) = norm(istate) + coef * coef

-        if (h0_type == "Variance") then
-          sum_e_pert = sum_e_pert - alpha_h_psi * alpha_h_psi * selection_weight(istate)
-        else
+!        if (h0_type == "Variance") then
+!          sum_e_pert = sum_e_pert - alpha_h_psi * alpha_h_psi * selection_weight(istate)
+!        else
          sum_e_pert = sum_e_pert + e_pert * selection_weight(istate)
-        endif
+!        endif
      end do

      if(sum_e_pert <= buf%mini) then
@ -590,7 +587,7 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
  integer(bit_kind)              :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2)
  integer(bit_kind)             :: phasemask(N_int,2)

-  PROVIDE psi_selectors_coef_transp
+  PROVIDE psi_selectors_coef_transp psi_det_sorted
  mat = 0d0

  do i=1,N_int
--- a/src/cipsi/stochastic_cipsi.irp.f
+++ b/src/cipsi/stochastic_cipsi.irp.f
@ -9,7 +9,7 @@ subroutine run_stochastic_cipsi

  double precision :: rss
  double precision, external :: memory_of_double
-  threshold_generators = 1.d0
+  threshold_generators = 2.d0
  SOFT_TOUCH threshold_generators

  rss = memory_of_double(N_states)*4.d0
--- a/src/determinants/EZFIO.cfg
+++ b/src/determinants/EZFIO.cfg
@ -36,9 +36,9 @@ default: True

 [used_weight]
 type: integer
-doc: 0: 1./(c_0^2), 1: 1/N_states, 2: input state-average weight, 3: 1/(Norm_L3(Psi))
+doc: Weight used in the calculation of the one-electron density matrix. 0: 1./(c_0^2), 1: 1/N_states, 2: input state-average weight, 3: 1/(Norm_L3(Psi))
 interface: ezfio,provider,ocaml
-default: 0
+default: 1

 [threshold_generators]
 type: Threshold
--- a/src/perturbation/EZFIO.cfg
+++ b/src/perturbation/EZFIO.cfg
@ -24,9 +24,4 @@ doc: The selection process stops at a fixed correlation ratio (useful for gettin
 interface: ezfio,provider,ocaml
 default: 1.00

-[h0_type]
-type: Perturbation
-doc: Type of zeroth-order Hamiltonian [ EN | Barycentric | Variance | SOP ]
-interface: ezfio,provider,ocaml
-default: EN

--- a/src/perturbation/h0_type.irp.f
+++ b/src/perturbation/h0_type.irp.f
@ -0,0 +1,12 @@
+BEGIN_PROVIDER [ character*32,h0_type ]
+ implicit none
+ BEGIN_DOC
+ ! Type of zeroth-order Hamiltonian
+ END_DOC
+ if (s2_eig) then
+   h0_type = 'SOP'
+ else
+   h0_type = 'EN'
+ endif
+END_PROVIDER
+