Obsolete variance plugin

devel/variance/.gitignore

@@ -1,59 +0,0 @@
-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

@@ -1,6 +0,0 @@
-[expected_variance]
-type: double precision
-doc: Expected variance where the calculation should stop
-interface: ezfio, provider, ocaml
-default: 0.1
-

devel/variance/NEED

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

devel/variance/README.rst

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

devel/variance/variance.irp.f

@@ -1,118 +0,0 @@
-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 ( (maxval(abs(pt2(1:N_states))) <= pt2_max) .or.              &
-          (maxval(abs(var(1:N_states))) <= variance_max) .or.        &
-          qp_stop() ) then
-         exit
-    endif
-    ! 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
-
-end

stable/champ/save_for_champ.irp.f

@@ -4,7 +4,8 @@ program qmcpack
 ! Generates a file for CHAMP
   END_DOC
 
-  integer :: i,j
+  integer :: i,j,k,l, istate
+
   read_wf = .True.
   TOUCH read_wf
   do j=1,ao_prim_num_max
@@ -22,4 +23,71 @@ program qmcpack
   call system('rm '//trim(ezfio_filename)//'/mo_basis/ao_md5')
   call system('$QP_ROOT/src/champ/qp_convert.py '//trim(ezfio_filename))
 
+  integer :: iunit
+  integer, external :: getUnitAndOpen
+  iunit = getUnitAndOpen(trim(ezfio_filename)//'.H','w')
+
+  double precision, external :: diag_h_mat_elem
+  write(iunit,*) N_states
+  do istate=1,N_states
+    write(iunit,*) istate, psi_energy_with_nucl_rep(istate)
+  enddo
+  write(iunit,*) N_det
+  do k=1,N_det
+    write(iunit,'(I10,X,F22.15)') k, diag_h_mat_elem(psi_det(1,1,k),N_int) + nuclear_repulsion
+  enddo
+
+
+  double precision :: F(N_states)
+  integer(bit_kind), allocatable :: det(:,:,:)
+  double precision , allocatable :: coef(:,:)
+  integer :: ispin
+  double precision :: norm(N_states), hij
+  allocate(det(N_int,2,N_det), coef(N_det,N_states))
+  do j=1,mo_num
+    do i=1,j-1
+      do ispin=1,2
+        call build_singly_excited_wavefunction(j,i,1,det,coef)
+        F = 0.d0
+        do istate=1,N_states
+          norm(istate) = 0.d0
+          do k=1,N_det
+            norm(istate) = norm(istate) + coef(k,istate) * coef(k,istate)
+          enddo
+          if (norm(istate) > 0.d0) then
+            norm(istate) = (1.d0/dsqrt(norm(istate)))
+          endif
+        enddo
+        if (sum(norm(:)) > 0.d0) then
+          
+          do istate = 1,N_states
+            coef(:,istate) = coef(:,istate) * norm(istate)
+          enddo
+          !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,j,istate,hij) REDUCTION(+:F)
+          do k=1,N_det
+            call i_H_j(det(1,1,k), det(1,1,k), N_int, hij)
+            do istate=1,N_states
+              F(istate) = F(istate) + hij*coef(k,istate)*coef(k,istate)
+            enddo
+            do l=1,k-1
+              call i_H_j(det(1,1,k), det(1,1,l), N_int, hij)
+              do istate=1,N_states
+                F(istate) = F(istate) + 2.d0*hij*coef(k,istate)*coef(l,istate)
+              enddo
+            enddo
+          enddo
+          !$OMP END PARALLEL DO
+          F(:) = F(:) - psi_energy(:)
+        endif
+        do istate=1,N_states
+          write(iunit,'(I4,X,I4,X,I1,X,I3,X,F22.15)') i, j, ispin, istate, F(istate) 
+        enddo
+      enddo
+    enddo
+  enddo
+
+  deallocate(det,coef)
+
+  close(iunit)
+
 end