Merge branch 'master' of github.com:scemama/quantum_package

plugins/Full_CI/H_apply.irp.f

@@ -30,25 +30,8 @@ s.unset_openmp()
 print s
 
 
-s = H_apply("select_mono_delta_rho")
+s = H_apply_zmq("FCI_PT2_dressed")
-s.unset_double_excitations()
+s.set_perturbation_dressed("epstein_nesbet_2x2")
-s.set_selection_pt2("delta_rho_one_point")
-s.unset_openmp()
-print s
-
-s = H_apply("pt2_mono_delta_rho")
-s.unset_double_excitations()
-s.set_perturbation("delta_rho_one_point")
-s.unset_openmp()
-print s
-
-s = H_apply("select_mono_di_delta_rho")
-s.set_selection_pt2("delta_rho_one_point")
-s.unset_openmp()
-print s
-
-s = H_apply("pt2_mono_di_delta_rho")
-s.set_perturbation("delta_rho_one_point")
 s.unset_openmp()
 print s
 

plugins/Full_CI/full_ci_dressed.irp.f

@@ -0,0 +1,129 @@
+program full_ci
+  implicit none
+  integer                        :: i,k
+
+  
+  double precision, allocatable  :: pt2(:), norm_pert(:), H_pert_diag(:)
+  double precision, allocatable  :: pt2_generators(:,:), norm_pert_generators(:,:), H_pert_diag_generators(:,:)
+  integer                        :: N_st, degree
+  N_st = N_states
+  allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
+  character*(64)                 :: perturbation
+  
+  pt2 = 1.d0
+  diag_algorithm = "Lapack"
+  
+  if (N_det > N_det_max) then
+    call diagonalize_CI
+    call save_wavefunction
+    psi_det = psi_det_sorted
+    psi_coef = psi_coef_sorted
+    N_det = N_det_max
+    soft_touch N_det psi_det psi_coef
+    call diagonalize_CI
+    call save_wavefunction
+    print *,  'N_det    = ', N_det
+    print *,  'N_states = ', N_states
+    print *,  'PT2      = ', pt2
+    print *,  'E        = ', CI_energy
+    print *,  'E+PT2    = ', CI_energy+pt2
+    print *,  '-----'
+  endif
+  double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states)
+  double precision :: E_CI_before(N_states)
+  if(read_wf)then
+   call i_H_psi(psi_det(1,1,N_det),psi_det,psi_coef,N_int,N_det,psi_det_size,N_states,i_H_psi_array)
+   h = diag_H_mat_elem(psi_det(1,1,N_det),N_int)
+   selection_criterion = dabs(psi_coef(N_det,1) *  (i_H_psi_array(1) - h * psi_coef(N_det,1))) * 0.1d0
+   soft_touch selection_criterion
+  endif
+
+
+  integer :: n_det_before
+  print*,'Beginning the selection ...'
+  E_CI_before = CI_energy
+  do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
+    n_det_before = N_det
+    call H_apply_FCI(pt2, norm_pert, H_pert_diag,  N_st)
+
+    PROVIDE  psi_coef
+    PROVIDE  psi_det
+    PROVIDE  psi_det_sorted
+
+    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
+    endif
+    call diagonalize_CI
+    call save_wavefunction
+    if(n_det_before == N_det)then
+     selection_criterion = selection_criterion * 0.5d0
+    endif
+    print *,  'N_det          = ', N_det
+    print *,  'N_states       = ', N_states
+    do  k = 1, N_states
+    print*,'State ',k
+    print *,  'PT2            = ', pt2(k)
+    print *,  'E              = ', CI_energy(k)
+    print *,  'E(before)+PT2  = ', E_CI_before(k)+pt2(k)
+    enddo
+    print *,  '-----'
+    E_CI_before = CI_energy
+    if(N_states.gt.1)then
+     print*,'Variational Energy difference'
+     do i = 2, N_states
+      print*,'Delta E = ',CI_energy(i) - CI_energy(1)
+     enddo
+    endif
+    if(N_states.gt.1)then
+     print*,'Variational + perturbative Energy difference'
+     do i = 2, N_states
+      print*,'Delta E = ',E_CI_before(i)+ pt2(i) - (E_CI_before(1) + pt2(1))
+     enddo
+    endif
+    E_CI_before = CI_energy
+    call ezfio_set_full_ci_energy(CI_energy)
+  enddo
+   N_det = min(N_det_max,N_det)
+   touch N_det psi_det psi_coef
+   call diagonalize_CI
+   call ezfio_set_full_ci_energy(CI_energy)
+   if(do_pt2_end)then
+    threshold_selectors = 1.d0
+    threshold_generators = 0.999d0
+    TOUCH threshold_selectors threshold_generators
+    allocate (pt2_generators(N_st,N_det_generators), norm_pert_generators(N_st,N_det_generators),H_pert_diag_generators(N_st,N_det_generators))
+    call H_apply_FCI_PT2_dressed(pt2_generators, norm_pert_generators, H_pert_diag_generators,  N_st)
+    psi_det = psi_det_sorted
+    psi_coef = psi_coef_sorted
+    SOFT_TOUCH psi_det psi_coef
+    double precision, allocatable :: energy(:), dressing(:)
+    allocate(energy(N_states), dressing(N_det))
+    do k=1,N_det_generators
+      dressing(k) = pt2_generators(1,k)
+    enddo
+    do k=N_det_generators+1,N_det
+      dressing(k) = 0.d0
+    enddo
+
+    print *,  'Final step'
+    print *,  'N_det    = ', N_det
+    print *,  'N_states = ', N_states
+    print *,  'PT2      = ', sum(dressing)
+    print *,  'E    = ', CI_energy
+    print *,  'E+PT2= ', CI_energy + sum(dressing)
+
+    call davidson_diag_dressed(dressing,psi_det,psi_coef,energy, &
+        size(psi_det,1),N_det,N_states_diag,N_int,output_determinants)
+ 
+    energy = energy + nuclear_repulsion
+    print *,  'E dressed = ', energy
+    print *,  '----------- '
+    call ezfio_set_full_ci_energy_pt2(energy(1))
+    deallocate(pt2_generators,norm_pert_generators)
+   endif
+   call save_wavefunction
+  deallocate(pt2,norm_pert)
+end

plugins/Generators_full/generators.irp.f

@@ -30,7 +30,7 @@ END_PROVIDER
  ! Hartree-Fock determinant
  END_DOC
  integer                        :: i, k
- do i=1,N_det
+ do i=1,N_det_generators
    do k=1,N_int
      psi_det_generators(k,1,i) = psi_det_sorted(k,1,i)
      psi_det_generators(k,2,i) = psi_det_sorted(k,2,i)

scripts/generate_h_apply.py

@@ -393,13 +393,10 @@ class H_apply_zmq(H_apply):
   double precision, intent(inout):: pt2(N_st) 
   double precision, intent(inout):: norm_pert(N_st) 
   double precision, intent(inout):: H_pert_diag(N_st)
-  double precision               :: delta_pt2(N_st), norm_psi(N_st), pt2_old(N_st)
-  PROVIDE N_det_generators 
   do k=1,N_st
     pt2(k) = 0.d0
     norm_pert(k) = 0.d0
     H_pert_diag(k) = 0.d0
-    norm_psi(k) = 0.d0
   enddo
      """ 
      self.data["copy_buffer"] = """
@@ -412,6 +409,21 @@ class H_apply_zmq(H_apply):
   enddo
      """
 
+  def set_perturbation_dressed(self,pert):
+     H_apply.set_perturbation(self,pert)
+     self.data["printout_now"] = ""
+     self.data["printout_always"] = ""
+     self.data["decls_main"] = """  integer, intent(in)            :: N_st 
+  double precision, intent(inout):: pt2(N_st*N_det_generators) 
+  double precision, intent(inout):: norm_pert(N_st*N_det_generators) 
+  double precision, intent(inout):: H_pert_diag(N_st*N_det_generators)
+     """ 
+     self.data["copy_buffer"] = """
+  pt2 = reshape(pt2_generators, (/ N_states * N_det_generators /))
+  norm_pert = reshape(norm_pert_generators, (/ N_states * N_det_generators /))
+  H_pert_diag = reshape(H_pert_diag_generators, (/ N_states * N_det_generators /))
+     """
+
   def set_selection_pt2(self,pert):
      H_apply.set_selection_pt2(self,pert)
      self.data["skip"] = """

src/Determinants/davidson.irp.f

@@ -65,6 +65,57 @@ subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
   deallocate (H_jj)
 end
 
+subroutine davidson_diag_dressed(dressing,dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+  ! Davidson diagonalization with diagonal dressing.
+  !
+  ! dets_in : bitmasks corresponding to determinants
+  !
+  ! u_in : guess coefficients on the various states. Overwritten
+  !   on exit
+  !
+  ! dim_in : leftmost dimension of u_in
+  !
+  ! sze : Number of determinants
+  !
+  ! N_st : Number of eigenstates
+  !
+  ! iunit : Unit number for the I/O
+  !
+  ! Initial guess vectors are not necessarily orthonormal
+  END_DOC
+  integer, intent(in)            :: dim_in, sze, N_st, Nint, iunit
+  double precision, intent(in)   :: dressing(dim_in)
+  integer(bit_kind), intent(in)  :: dets_in(Nint,2,sze)
+  double precision, intent(inout) :: u_in(dim_in,N_st)
+  double precision, intent(out)  :: energies(N_st)
+  double precision, allocatable  :: H_jj(:)
+  
+  double precision               :: diag_h_mat_elem
+  integer                        :: i
+  ASSERT (N_st > 0)
+  ASSERT (sze > 0)
+  ASSERT (Nint > 0)
+  ASSERT (Nint == N_int)
+  PROVIDE mo_bielec_integrals_in_map
+  allocate(H_jj(sze))
+  
+  !$OMP PARALLEL DEFAULT(NONE)                                       &
+      !$OMP  SHARED(sze,H_jj,dets_in,dressing,Nint)                  &
+      !$OMP  PRIVATE(i)
+  !$OMP DO SCHEDULE(guided)
+  do i=1,sze
+    H_jj(i) = diag_h_mat_elem(dets_in(1,1,i),Nint) + dressing(i)
+  enddo
+  !$OMP END DO 
+  !$OMP END PARALLEL
+
+  call davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iunit)
+  deallocate (H_jj)
+end
+
 
 logical function det_inf(key1, key2, Nint)
   use bitmasks

src/Determinants/slater_rules.irp.f

@@ -1628,7 +1628,7 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
   
   !$OMP PARALLEL DEFAULT(NONE)                                       &
       !$OMP PRIVATE(i,hij,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i)&
-      !$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,sorted,shortcut,sort_idx,version)
+      !$OMP SHARED(n,u_0,keys_tmp,Nint,v_0,sorted,shortcut,sort_idx,version)
   allocate(vt(n))
   Vt = 0.d0