Add variance

devel/variance/.gitignore

@@ -0,0 +1,59 @@
+IRPF90_temp/
+IRPF90_man/
+build.ninja
+irpf90.make
+ezfio_interface.irp.f
+irpf90_entities
+tags
+Makefile
+ao_basis
+ao_one_e_ints
+ao_two_e_erf_ints
+ao_two_e_ints
+aux_quantities
+becke_numerical_grid
+bitmask
+cis
+cisd
+cipsi
+davidson
+davidson_dressed
+davidson_undressed
+density_for_dft
+determinants
+dft_keywords
+dft_utils_in_r
+dft_utils_one_e
+dft_utils_two_body
+dressing
+dummy
+electrons
+ezfio_files
+fci
+generators_cas
+generators_full
+hartree_fock
+iterations
+kohn_sham
+kohn_sham_rs
+mo_basis
+mo_guess
+mo_one_e_ints
+mo_two_e_erf_ints
+mo_two_e_ints
+mpi
+mrpt_utils
+nuclei
+perturbation
+pseudo
+psiref_cas
+psiref_utils
+scf_utils
+selectors_cassd
+selectors_full
+selectors_utils
+single_ref_method
+slave
+tools
+utils
+zmq

devel/variance/EZFIO.cfg

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+[expected_variance]
+type: double precision
+doc: Expected variance where the calculation should stop
+interface: ezfio, provider, ocaml
+default: 0.1
+

devel/variance/NEED

@@ -0,0 +1 @@
+fci

devel/variance/README.rst

@@ -0,0 +1,4 @@
+========
+variance
+========
+

devel/variance/variance.irp.f

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+program variance
+  implicit none
+  BEGIN_DOC
+! Selected Full Configuration Interaction with Stochastic selection and PT2.
+  END_DOC
+  integer                        :: i,j,k
+  double precision, allocatable  :: pt2(:), var(:), norm(:), rpt2(:)
+  integer                        :: to_select
+  logical, external :: qp_stop
+
+  double precision :: rss
+  double precision, external :: memory_of_double
+  PROVIDE H_apply_buffer_allocated N_generators_bitmask
+
+  threshold_generators = 1.d0
+  SOFT_TOUCH threshold_generators
+
+  rss = memory_of_double(N_states)*4.d0
+  call check_mem(rss,irp_here)
+
+  allocate (pt2(N_states), rpt2(N_states), norm(N_states), var(N_states))
+
+  double precision               :: hf_energy_ref
+  logical                        :: has
+  double precision               :: relative_error
+
+  relative_error=PT2_relative_error
+
+  pt2 = -huge(1.e0)
+  rpt2 = -huge(1.e0)
+  norm = 0.d0
+  var = huge(1.e0)
+
+  if (s2_eig) then
+    call make_s2_eigenfunction
+  endif
+  call diagonalize_CI
+  call save_wavefunction
+
+  call ezfio_has_hartree_fock_energy(has)
+  if (has) then
+    call ezfio_get_hartree_fock_energy(hf_energy_ref)
+  else
+    hf_energy_ref = ref_bitmask_energy
+  endif
+
+  if (N_det > N_det_max) then
+    psi_det = psi_det_sorted
+    psi_coef = psi_coef_sorted
+    N_det = N_det_max
+    soft_touch N_det psi_det psi_coef
+    if (s2_eig) then
+      call make_s2_eigenfunction
+    endif
+    call diagonalize_CI
+    call save_wavefunction
+  endif
+
+  double precision :: correlation_energy_ratio
+  double precision :: error(N_states)
+
+  correlation_energy_ratio = 0.d0
+
+  do while (                                                         &
+        (N_det < N_det_max) .and.                                    &
+        (maxval(abs(pt2(1:N_states))) > pt2_max) .and.               &
+        (maxval(abs(var(1:N_states))) > variance_max) .and.     &
+        (correlation_energy_ratio <= correlation_energy_ratio_max)   &
+        )
+      write(*,'(A)')  '--------------------------------------------------------------------------------'
+
+
+    to_select = N_det/20
+    to_select = max(N_states_diag, to_select)
+
+    pt2 = 0.d0
+    var = 0.d0
+    norm = 0.d0
+    call ZMQ_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, var, &
+      norm, to_select) ! Stochastic PT2 and selection
+
+    correlation_energy_ratio = (psi_energy_with_nucl_rep(1) - hf_energy_ref)  /     &
+                    (psi_energy_with_nucl_rep(1) + pt2(1) - hf_energy_ref)
+    correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
+
+    call save_energy(psi_energy_with_nucl_rep, pt2)
+    call write_double(6,correlation_energy_ratio, 'Correlation ratio')
+    call print_summary(psi_energy_with_nucl_rep,pt2,error,var,norm,N_det,N_occ_pattern,N_states,psi_s2)
+
+    do k=1,N_states
+      rpt2(:) = pt2(:)/(1.d0 + norm(k))
+    enddo
+
+    call save_iterations(psi_energy_with_nucl_rep(1:N_states),rpt2,N_det)
+    call print_extrapolated_energy()
+    N_iter += 1
+
+    if (qp_stop()) exit 
+
+    ! Add selected determinants
+    call copy_H_apply_buffer_to_wf()
+    call save_wavefunction
+
+    PROVIDE  psi_coef
+    PROVIDE  psi_det
+    PROVIDE  psi_det_sorted
+
+    call diagonalize_CI
+    call save_wavefunction
+    rpt2(:) = 0.d0
+    call save_energy(psi_energy_with_nucl_rep, rpt2)
+    if (qp_stop()) exit 
+  enddo
+
+  if (.not.qp_stop()) then
+    if (N_det < N_det_max) then
+        call diagonalize_CI
+        call save_wavefunction
+        rpt2(:) = 0.d0
+        call save_energy(psi_energy_with_nucl_rep, rpt2)
+    endif
+
+    pt2 = 0.d0
+    var = 0.d0
+    norm = 0.d0
+    call ZMQ_pt2(psi_energy_with_nucl_rep, pt2,relative_error,error,var, &
+      norm,0) ! Stochastic PT2
+    call save_energy(psi_energy_with_nucl_rep, pt2)
+
+    do k=1,N_states
+      rpt2(:) = pt2(:)/(1.d0 + norm(k))
+    enddo
+
+    call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,var,norm,N_det,N_occ_pattern,N_states,psi_s2)
+    call save_iterations(psi_energy_with_nucl_rep(1:N_states),rpt2,N_det)
+    call print_extrapolated_energy()
+  endif
+
+end

stable/champ/save_for_champ.irp.f

@@ -1,7 +1,7 @@
 program qmcpack
   implicit none
   BEGIN_DOC
-! Generates a file for QMCPACK 
+! Generates a file for CHAMP
   END_DOC
 
   integer :: i,j