CISD_SC2_selection with n_det_max_cisd_sc2, pt2_max and do_pt2_end

src/CISD_SC2_selected/NEEDED_MODULES

@@ -1 +1 @@
-AOs BiInts Bitmask CISD SC2 CISD_selected Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Perturbation Selectors_full SingleRefMethod Utils
+AOs BiInts Bitmask CISD CISD_selected Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Perturbation Selectors_full SingleRefMethod Utils

src/CISD_SC2_selected/cisd_sc2.ezfio_config

@@ -0,0 +1,4 @@
+cisd_sc2_selected
+  n_det_max_cisd_sc2  integer 
+  pt2_max             double precision
+  do_pt2_end          logical 

src/CISD_SC2_selected/cisd_sc2_selection.irp.f

@@ -14,8 +14,24 @@ program cisd_sc2_selected
   perturbation = "epstein_nesbet_sc2_projected"
   E_old(1) = HF_energy
   davidson_threshold = 1.d-6 
+  if (N_det > n_det_max_cisd_sc2) then
+    call diagonalize_CI_SC2
+    call save_wavefunction
+    psi_det = psi_det_sorted
+    psi_coef = psi_coef_sorted
+    N_det = n_det_max_cisd_sc2
+    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_SC2_energy
+    print *,  'E+PT2    = ', CI_SC2_energy+pt2
+    print *,  '-----'
+  endif
 
-  do while (maxval(abs(pt2(1:N_st))) > 1.d-4)
+  do while (N_det < n_det_max_cisd_sc2.and.maxval(abs(pt2(1:N_st))) > pt2_max)
     print*,'----'
     print*,''
     call H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag,  N_st)
@@ -37,37 +53,44 @@ program cisd_sc2_selected
       exit
     endif
   enddo
-  pt2 = 0.d0
+  N_det = min(n_det_max_cisd_sc2,N_det)
-  call H_apply_PT2(pt2, norm_pert, H_pert_diag,  N_st)
+  touch N_det psi_det psi_coef
   davidson_threshold = 1.d-10
   touch davidson_threshold davidson_criterion
-  do i = 1, N_st
+  call diagonalize_CI_SC2
-   max = 0.d0
+  pt2 = 0.d0
-
+  if(do_pt2_end)then
-    print*,''
+   threshold_selectors = 1.d0
-    print*,'-------------'
+   call H_apply_PT2(pt2, norm_pert, H_pert_diag,  N_st)
-    print*,'for state ',i
+   do i = 1, N_st
-    print*,''
+    max = 0.d0
-   do k = 1, N_det
-    if(dabs(psi_coef(k,i)).gt.max)then
-     max = dabs(psi_coef(k,i))
-     imax = k
-    endif
-   enddo
-   double precision :: max
-   integer :: imax
-   print *,  'PT2(SC2)                     = ', pt2(i)
-   print *,  'E(SC2)                       = ', CI_SC2_energy(i)
-   print *,  'E_before(SC2)+PT2(SC2)       = ', (CI_SC2_energy(i)+pt2(i))
-   if(i==1)then
-    print *,  'E(SC2)+PT2(projctd)SC2       = ', (CI_SC2_energy(i)+H_pert_diag(i))
-   endif
-
-   print*,'greater coeficient of the state : ',dabs(psi_coef(imax,i))
-   call get_excitation_degree(ref_bitmask,psi_det(1,1,imax),degree,N_int)
-   print*,'degree of excitation of such determinant : ',degree
    
-  enddo
+     print*,''
+     print*,'-------------'
+     print*,'for state ',i
+     print*,''
+     print*,'N_det = ',N_det
+    do k = 1, N_det
+     if(dabs(psi_coef(k,i)).gt.max)then
+      max = dabs(psi_coef(k,i))
+      imax = k
+     endif
+    enddo
+    double precision :: max
+    integer :: imax
+    print *,  'PT2(SC2)                     = ', pt2(i)
+    print *,  'E(SC2)                       = ', CI_SC2_energy(i)
+    print *,  'E_before(SC2)+PT2(SC2)       = ', (CI_SC2_energy(i)+pt2(i))
+    if(i==1)then
+     print *,  'E(SC2)+PT2(projctd)SC2       = ', (CI_SC2_energy(i)+H_pert_diag(i))
+    endif
+   
+    print*,'greater coeficient of the state : ',dabs(psi_coef(imax,i))
+    call get_excitation_degree(ref_bitmask,psi_det(1,1,imax),degree,N_int)
+    print*,'degree of excitation of such determinant : ',degree
+    
+   enddo
   print*,'coucou'
+  endif
   deallocate(pt2,norm_pert,H_pert_diag)
 end

src/CISD_SC2_selected/options.irp.f

@@ -0,0 +1,51 @@
+  BEGIN_PROVIDER [ integer, n_det_max_cisd_sc2 ]
+   implicit none
+   BEGIN_DOC
+  ! Get n_det_max_cisd_sc2 from EZFIO file
+   END_DOC
+   logical :: has_n_det_max_cisd_sc2
+   PROVIDE ezfio_filename
+   call ezfio_has_cisd_sc2_selected_n_det_max_cisd_sc2(has_n_det_max_cisd_sc2)
+   if (has_n_det_max_cisd_sc2) then
+     call ezfio_get_cisd_sc2_selected_n_det_max_cisd_sc2(n_det_max_cisd_sc2)
+   else
+     n_det_max_cisd_sc2 = 1000
+     call ezfio_set_cisd_sc2_selected_n_det_max_cisd_sc2(n_det_max_cisd_sc2)
+   endif
+   print*,'n_det_max_cisd_sc2 = ',n_det_max_cisd_sc2
+  END_PROVIDER
+
+  BEGIN_PROVIDER [ double precision , pt2_max ]
+   implicit none
+   BEGIN_DOC
+  ! Get pt2_max from EZFIO file
+   END_DOC
+   logical :: has_pt2_max
+   PROVIDE ezfio_filename
+   call ezfio_has_cisd_sc2_selected_pt2_max(has_pt2_max)
+   if (has_pt2_max) then
+     call ezfio_get_cisd_sc2_selected_pt2_max(pt2_max)
+   else
+     pt2_max = 1.d-3
+     call ezfio_set_cisd_sc2_selected_pt2_max(pt2_max)
+   endif
+   print*,'pt2_max = ',pt2_max
+  END_PROVIDER
+
+  BEGIN_PROVIDER [ logical, do_pt2_end ]
+   implicit none
+   BEGIN_DOC
+  ! Get do_pt2_end from EZFIO file
+   END_DOC
+   logical :: has_do_pt2_end
+   PROVIDE ezfio_filename
+   call ezfio_has_cisd_sc2_selected_do_pt2_end(has_do_pt2_end)
+   if (has_do_pt2_end) then
+     call ezfio_get_cisd_sc2_selected_do_pt2_end(do_pt2_end)
+   else
+     do_pt2_end = .True.
+     call ezfio_set_cisd_sc2_selected_do_pt2_end(do_pt2_end)
+   endif
+   print*,'do_pt2_end = ',do_pt2_end
+  END_PROVIDER
+

src/Perturbation/pert_sc2.irp.f

@@ -115,3 +115,46 @@ double precision function repeat_all_e_corr(key_in)
  repeat_all_e_corr = accu
 
 end
+
+
+subroutine pt2_epstein_nesbet_sc2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)
+  use bitmasks
+  implicit none
+  integer, intent(in)            :: Nint,ndet,N_st
+  integer(bit_kind), intent(in)  :: det_pert(Nint,2)
+  double precision , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag(N_st)
+  double precision               :: i_H_psi_array(N_st)
+  
+  BEGIN_DOC
+  ! compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
+  !
+  ! for the various N_st states, but with the CISD_SC2 energies and coefficients
+  !
+  ! c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> )
+  !
+  ! e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> )
+  !
+  END_DOC
+  
+  integer                        :: i,j
+  double precision               :: diag_H_mat_elem, h
+  ASSERT (Nint == N_int)
+  ASSERT (Nint > 0)
+  call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
+  h = diag_H_mat_elem(det_pert,Nint)
+  do i =1,N_st
+    if(CI_SC2_electronic_energy(i)>h.and.CI_SC2_electronic_energy(i).ne.0.d0)then
+      c_pert(i) = -1.d0
+      e_2_pert(i) = selection_criterion*selection_criterion_factor*2.d0
+    else if  (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
+        c_pert(i) = i_H_psi_array(i) / (CI_SC2_electronic_energy(i) - h)
+        H_pert_diag(i) = h*c_pert(i)*c_pert(i)
+        e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
+    else
+      c_pert(i) = -1.d0
+      e_2_pert(i) = -dabs(i_H_psi_array(i))
+      H_pert_diag(i) = h
+    endif
+  enddo
+  
+end

src/SC2/NEEDED_MODULES

@@ -1 +0,0 @@
-AOs BiInts Bitmask CISD Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output SingleRefMethod Utils Selectors_full

src/SC2/README.rst

@@ -1,37 +0,0 @@
-===============
-CISD_SC2 Module
-===============
-
-Documentation
-=============
-
-.. Do not edit this section. It was auto-generated from the
-.. NEEDED_MODULES file.
-
-`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/SC2/cisd_SC2.irp.f#L1>`_
-  Undocumented
-
-
-
-Needed Modules
-==============
-
-.. Do not edit this section. It was auto-generated from the
-.. NEEDED_MODULES file.
-
-* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
-* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
-* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
-* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
-* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
-* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
-* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
-* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
-* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
-* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
-* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
-* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
-* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
-* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
-* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
-

src/SC2/cisd_SC2.irp.f

@@ -1,14 +0,0 @@
-program cisd
-  implicit none
-  integer :: i
-
-  print *,  ' HF      = ', HF_energy
-  print *,  'N_states = ', N_states
-  call H_apply_cisd
-  print *,  'N_det = ', N_det
-  do i = 1,N_states
-   print *,  'energy  = ',CI_SC2_energy(i) 
-   print *,  'E_corr  = ',CI_SC2_electronic_energy(i) - ref_bitmask_energy
-  enddo
-
-end