Bug in map_integrals.irp.d fixed

src/BiInts/map_integrals.irp.f

@@ -98,6 +98,7 @@ subroutine get_ao_bielec_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_
   PROVIDE ao_bielec_integrals_in_map
   thresh = ao_integrals_threshold
   
+  non_zero_int = 0
   if (ao_overlap_abs(j,l) < thresh) then
     out_val = 0.d0
     return

src/CISD_SC2_selected/H_apply.irp.f

@@ -6,5 +6,9 @@ from perturbation import perturbations
 s = H_apply("PT2",SingleRef=True)
 s.set_perturbation("epstein_nesbet_sc2_projected")
 print s
+
+s = H_apply("PT2_en_sc2",SingleRef=True)
+s.set_perturbation("epstein_nesbet_sc2")
+print s
 END_SHELL
 

src/CISD_SC2_selected/cisd_sc2_selection.irp.f

@@ -11,9 +11,9 @@ program cisd_sc2_selected
   allocate (pt2(N_st), norm_pert(N_st), H_pert_diag(N_st),E_old(N_st))
   
   pt2 = 1.d0
-  perturbation = "epstein_nesbet_sc2"
+  perturbation = "epstein_nesbet_sc2_projected"
   E_old(1) = HF_energy
-  davidson_threshold = 1.d-6 
+  davidson_threshold = 1.d-8
   if (N_det > n_det_max_cisd_sc2) then
     call diagonalize_CI_SC2
     call save_wavefunction
@@ -80,7 +80,8 @@ program cisd_sc2_selected
     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))
+    print *,  'E_before(SC2)+PT2(SC2)       = ', CI_SC2_energy(i)+pt2(i)
+    print *,  'E_before(SC2)+PT2(SC2)_new   = ', CI_SC2_energy(i)+pt2(i)*(1.d0+norm_pert)
    
     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)

src/Dets/diagonalize_CI_SC2.irp.f

@@ -33,6 +33,7 @@ END_PROVIDER
   
   do j=1,N_states
     do i=1,N_det
+!     CI_SC2_eigenvectors(i,j) = psi_coef(i,j)
       CI_SC2_eigenvectors(i,j) = CI_eigenvectors(i,j)
     enddo
     CI_SC2_electronic_energy(j) = CI_electronic_energy(j) 

src/Dets/slater_rules.irp.f

@@ -571,6 +571,61 @@ subroutine i_H_psi_SC2(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx
 end
 
 
+subroutine i_H_psi_SC2_verbose(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx_repeat)
+  use bitmasks
+  BEGIN_DOC
+  ! <key|H|psi> for the various Nstate
+  !
+  ! returns in addition
+  !
+  ! the array of the index of the non connected determinants to key1
+  !
+  ! in order to know what double excitation can be repeated on key1
+  !
+  ! idx_repeat(0) is the number of determinants that can be used
+  !
+  ! to repeat the excitations
+  END_DOC
+  implicit none
+  integer, intent(in)            :: Nint, Ndet,Ndet_max,Nstate
+  integer(bit_kind), intent(in)  :: keys(Nint,2,Ndet)
+  integer(bit_kind), intent(in)  :: key(Nint,2)
+  double precision, intent(in)   :: coef(Ndet_max,Nstate)
+  double precision, intent(out)  :: i_H_psi_array(Nstate)
+  integer         , intent(out)  :: idx_repeat(0:Ndet)
+  
+  integer                        :: i, ii,j
+  double precision               :: phase
+  integer                        :: exc(0:2,2,2)
+  double precision               :: hij
+  integer                        :: idx(0:Ndet)
+  
+  ASSERT (Nint > 0)
+  ASSERT (N_int == Nint)
+  ASSERT (Nstate > 0)
+  ASSERT (Ndet > 0)
+  ASSERT (Ndet_max >= Ndet)
+  i_H_psi_array = 0.d0
+  call filter_connected_i_H_psi0_SC2(keys,key,Nint,Ndet,idx,idx_repeat)
+  print*,'--------'
+  do ii=1,idx(0)
+    print*,'--'
+    i = idx(ii)
+    !DEC$ FORCEINLINE
+    call i_H_j(keys(1,1,i),key,Nint,hij)
+    if (i==1)then
+     print*,'i==1 !!'
+    endif
+    print*,coef(i,1) * hij,coef(i,1),hij
+    do j = 1, Nstate
+      i_H_psi_array(j) = i_H_psi_array(j) + coef(i,j)*hij
+    enddo
+    print*,i_H_psi_array(1)
+  enddo
+  print*,'------'
+end
+
+
 
 subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,idx)
   use bitmasks

src/Perturbation/pert_sc2.irp.f

@@ -39,14 +39,14 @@ subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag
   ASSERT (Nint == N_int)
   ASSERT (Nint > 0)
 
-  double precision :: tmp
   call i_H_psi_SC2(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array,idx_repeat)
   accu_e_corr = 0.d0
   !$IVDEP
   do i = 1, idx_repeat(0)
    accu_e_corr = accu_e_corr + E_corr_per_selectors(idx_repeat(i))
   enddo
-  h = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
+  h =  diag_H_mat_elem(det_pert,Nint) + accu_e_corr
+  delta_E = 1.d0/(CI_SC2_electronic_energy(1) - h)
 
 
   c_pert(1) = i_H_psi_array(1) /(CI_SC2_electronic_energy(1) - h)
@@ -54,10 +54,6 @@ subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag
 
   do i =2,N_st
     H_pert_diag(i) = h
-!   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) = -2.d0
-!   else if  (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
     if  (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
       c_pert(i) = i_H_psi_array(i) / (-dabs(CI_SC2_electronic_energy(i) - h))
       e_2_pert(i) = (c_pert(i) * i_H_psi_array(i))
@@ -68,15 +64,14 @@ subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag
   enddo
 
   degree = popcnt(xor( ref_bitmask(1,1), det_pert(1,1))) +                      &
-      popcnt(xor( ref_bitmask(1,2), det_pert(1,2)))
+           popcnt(xor( ref_bitmask(1,2), det_pert(1,2)))
   !DEC$ NOUNROLL
   do l=2,Nint
     degree = degree+ popcnt(xor( ref_bitmask(l,1), det_pert(l,1))) +            &
-        popcnt(xor( ref_bitmask(l,2), det_pert(l,2)))
+                     popcnt(xor( ref_bitmask(l,2), det_pert(l,2)))
   enddo
   if(degree==4)then
   ! <psi|delta_H|psi>
-   call i_H_j(ref_bitmask,det_pert,Nint,h0j)
    H_pert_diag(1) = e_2_pert(1)
    e_2_pert_fonda = H_pert_diag(1) 
    do i = 1, N_st

src/Selectors_full/e_corr_selectors.irp.f

@@ -25,7 +25,13 @@ use bitmasks
  enddo
 END_PROVIDER
   BEGIN_PROVIDER[double precision, coef_hf_selector]
+ &BEGIN_PROVIDER[double precision, inv_selectors_coef_hf]
+ &BEGIN_PROVIDER[double precision, inv_selectors_coef_hf_squared]
  &BEGIN_PROVIDER[double precision, E_corr_per_selectors, (N_det_selectors)]
+ &BEGIN_PROVIDER[double precision, i_H_HF_per_selectors, (N_det_selectors)]
+ &BEGIN_PROVIDER[double precision, Delta_E_per_selector, (N_det_selectors)]
+ &BEGIN_PROVIDER[double precision, E_corr_double_only ]
+ &BEGIN_PROVIDER[double precision, E_corr_second_order ]
  implicit none
  BEGIN_DOC
  ! energy of correlation per determinant respect to the Hartree Fock determinant
@@ -39,25 +45,33 @@ END_PROVIDER
  ! coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
  END_DOC
  integer :: i,degree
- double precision :: hij,inv_selectors_coef_hf
+ double precision :: hij,diag_H_mat_elem
+ E_corr_double_only = 0.d0
+ E_corr_second_order = 0.d0
  do i = 1, N_det_selectors
   if(exc_degree_per_selectors(i)==2)then
    call i_H_j(ref_bitmask,psi_selectors(1,1,i),N_int,hij)
+   i_H_HF_per_selectors(i) = hij
    E_corr_per_selectors(i) = psi_selectors_coef(i,1) * hij
+   E_corr_double_only += E_corr_per_selectors(i)
+   E_corr_second_order += hij * hij /(ref_bitmask_energy - diag_H_mat_elem(psi_selectors(1,1,i),N_int))
   elseif(exc_degree_per_selectors(i) == 0)then
    coef_hf_selector = psi_selectors_coef(i,1)
    E_corr_per_selectors(i) = -1000.d0
+   Delta_E_per_selector(i) = 0.d0
   else
    E_corr_per_selectors(i) = -1000.d0
   endif
  enddo
  if (dabs(coef_hf_selector) > 1.d-8) then
    inv_selectors_coef_hf = 1.d0/coef_hf_selector
+   inv_selectors_coef_hf_squared = inv_selectors_coef_hf * inv_selectors_coef_hf
  else
    inv_selectors_coef_hf = 0.d0
+   inv_selectors_coef_hf_squared = 0.d0
  endif
  do i = 1,n_double_selectors
   E_corr_per_selectors(double_index_selectors(i)) *=inv_selectors_coef_hf
  enddo
-
+ E_corr_double_only = E_corr_double_only * inv_selectors_coef_hf
  END_PROVIDER