CAS-SD and CAS-SD selected

src/CAS_SD/H_apply.irp.f

@@ -2,11 +2,14 @@ use bitmasks
 BEGIN_SHELL [ /usr/bin/env python ]
 from generate_h_apply import *
 
-s = H_apply("FCI")
+s = H_apply("CAS_SD")
+print s
+
+s = H_apply("CAS_SD_selected")
 s.set_selection_pt2("epstein_nesbet_2x2")
 print s
 
-s = H_apply("FCI_PT2")
+s = H_apply("CAS_SD_PT2")
 s.set_perturbation("epstein_nesbet_2x2")
 print s
 

src/CAS_SD/cas_sd.irp.f

@@ -29,7 +29,7 @@ program full_ci
   endif
 
   do while (N_det < n_det_max_fci.and.maxval(abs(pt2(1:N_st))) > pt2_max)
-    call H_apply_FCI(pt2, norm_pert, H_pert_diag,  N_st)
+    call H_apply_CAS_SD(pt2, norm_pert, H_pert_diag,  N_st)
 
     PROVIDE  psi_coef
     PROVIDE  psi_det
@@ -60,7 +60,7 @@ program full_ci
   integer :: exc_max, degree_min
   exc_max = 0
   print *,  'CAS determinants : ', N_det_generators
-  do i=1,N_det_generators
+  do i=1,min(N_det_generators,10)
     do k=i,N_det_generators
       call get_excitation_degree(psi_det_generators(1,1,k),psi_det_generators(1,1,i),degree,N_int)
       exc_max = max(exc_max,degree)

src/CAS_SD/cas_sd_selected.irp.f

@@ -0,0 +1,86 @@
+program full_ci
+  implicit none
+  integer                        :: i,k
+
+  
+  double precision, allocatable  :: pt2(:), norm_pert(:), H_pert_diag(:)
+  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_fci) then
+    call diagonalize_CI
+    call save_wavefunction
+    psi_det = psi_det_sorted
+    psi_coef = psi_coef_sorted
+    N_det = n_det_max_fci
+    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
+
+  do while (N_det < n_det_max_fci.and.maxval(abs(pt2(1:N_st))) > pt2_max)
+    call H_apply_CAS_SD_selected(pt2, norm_pert, H_pert_diag,  N_st)
+
+    PROVIDE  psi_coef
+    PROVIDE  psi_det
+    PROVIDE  psi_det_sorted
+
+    if (N_det > n_det_max_fci) then
+       psi_det = psi_det_sorted
+       psi_coef = psi_coef_sorted
+       N_det = n_det_max_fci
+       soft_touch N_det psi_det psi_coef
+    endif
+    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 *,  '-----'
+    call ezfio_set_full_ci_energy(CI_energy)
+    if (abort_all) then
+      exit
+    endif
+  enddo
+
+  ! Check that it is a CAS-SD
+  logical :: in_cas
+  integer :: exc_max, degree_min
+  exc_max = 0
+  print *,  'CAS determinants : ', N_det_generators
+  do i=1,min(N_det_generators,10)
+    do k=i,N_det_generators
+      call get_excitation_degree(psi_det_generators(1,1,k),psi_det_generators(1,1,i),degree,N_int)
+      exc_max = max(exc_max,degree)
+    enddo
+    call debug_det(psi_det_generators(1,1,i),N_int)
+    print *,  ''
+  enddo
+  print *,  'Max excitation degree in the CAS :', exc_max
+  do i=1,N_det
+    in_cas = .False.
+    degree_min = 1000
+    do k=1,N_det_generators
+      call get_excitation_degree(psi_det_generators(1,1,k),psi_det(1,1,i),degree,N_int)
+      degree_min = min(degree_min,degree)
+    enddo
+    if (degree_min > 2) then
+        print *,  'Error : This is not a CAS-SD : '
+        print *,  'Excited determinant:', degree_min
+        call debug_det(psi_det(1,1,k),N_int)
+        stop
+    endif
+  enddo
+end