Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama

devel/fci_complete/EZFIO.cfg

@@ -0,0 +1,6 @@
+[energy]
+type: double precision
+doc: Calculated Selected |FCI| energy
+interface: ezfio
+size: (determinants.n_states)
+

devel/fci_complete/NEED

@@ -0,0 +1,3 @@
+davidson_undressed
+hartree_fock
+determinants

devel/fci_complete/README.rst

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

devel/fci_complete/fci_complete.irp.f

@@ -0,0 +1,8 @@
+program fci_complete
+
+  call generate_fci_space
+  call diagonalize_ci
+
+end
+
+

devel/fci_complete/generate_fci.irp.f

@@ -0,0 +1,75 @@
+subroutine generate_fci_space
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+! Generates the complete FCI space
+  END_DOC
+  integer :: i, sze, ncore
+  integer(bit_kind) :: o(N_int,2)
+  integer(bit_kind) :: u, coremask
+
+  if (mo_num > 64) then
+     stop 'No more than 64 MOs'
+  endif
+
+  ncore = 0
+  coremask = 0_bit_kind
+  do i=1,mo_num
+    if (trim(mo_class(i)) == 'Core') then
+      ncore += 1
+      coremask = ibset(coremask,i-1)
+    endif
+  enddo
+  o(1,1) = iand(full_ijkl_bitmask(1),not(coremask))
+  o(1,2) = 0_bit_kind
+
+  call configuration_to_dets_size(o,n_det_alpha_unique,elec_alpha_num-ncore,N_int)
+  TOUCH n_det_alpha_unique
+
+  integer :: k,n,m, t, t1, t2
+  k=0
+  n = elec_alpha_num
+  m = mo_num - n
+  n = n
+
+  u = shiftl(1_bit_kind,n) -1
+  do while (u < shiftl(1_bit_kind,n+m))
+    if (iand(coremask, u) == coremask) then
+      k = k+1
+      psi_det_alpha_unique(1,k) = u
+    endif
+    t = ior(u,u-1)
+    t1 = t+1
+IRP_IF WITHOUT_TRAILZ
+    t2 = shiftr((iand(not(t),t1)-1), popcnt(ieor(u,u-1)))
+IRP_ELSE
+    t2 = shiftr((iand(not(t),t1)-1), trailz(u)+1)
+IRP_ENDIF
+    u = ior(t1,t2)
+  enddo
+
+
+  call configuration_to_dets_size(o,n_det_beta_unique,elec_beta_num-ncore,N_int)
+  TOUCH n_det_beta_unique
+
+  k=0
+  n = elec_beta_num
+  m = mo_num - n
+  u = shiftl(1_bit_kind,n) -1
+  do while (u < shiftl(1_bit_kind,n+m))
+    if (iand(coremask, u) == coremask) then
+      k = k+1
+      psi_det_beta_unique(1,k) = u
+    endif
+    t = ior(u,u-1)
+    t1 = t+1
+    t2 = shiftr((iand(not(t),t1)-1), trailz(u)+1)
+    u = ior(t1,t2)
+  enddo
+
+  call generate_all_alpha_beta_det_products
+
+  print *, 'Ndet = ', N_det
+
+end
+

devel/svdwf/buildpsi_diagSVDit_modif_v2.irp.f

@@ -227,18 +227,6 @@ subroutine run
         Ept2            += ctmp*ctmp / (E0 - (H_diag(i,j)+nuclear_repulsion) )
       enddo
     enddo
-!    do j=n_selected+1,n_det_beta_unique
-!      do i=n_selected+1,n_det_alpha_unique
-!        ctmp = 0.d0
-!        do l=1,n_selected
-!          do k=1,n_selected
-!            ctmp = ctmp + H(k,l,i,j) * psi_postsvd(k,l)
-!          enddo
-!        enddo
-!        psi_postsvd(i,j) = ctmp / (E0 - (H(i,j,i,j)+nuclear_repulsion) )
-!        Ept2            += ctmp*ctmp / (E0 - (H(i,j,i,j)+nuclear_repulsion) )
-!      enddo
-!    enddo
 
     tol_energy = dabs(E_prev - E0)
     print '(I5, 3(3X, F20.10))',  it_svd, E0, E0 + Ept2, tol_energy
@@ -403,6 +391,7 @@ subroutine const_H_uv(Uref, Vref, H, H_diag, n_selected)
           if ( degree > 2) cycle
 
           call i_H_j(det1, det2, N_int, h12)
+          if (h12 == 0.d0) cycle
 
           do m=1,nb
             tmp3(m,j,l) = tmp3(m,j,l) + h12 * tmp1(m,i) * tmp1(m,k)
@@ -410,6 +399,7 @@ subroutine const_H_uv(Uref, Vref, H, H_diag, n_selected)
 
           do n=1,n_selected
             c_tmp = h12 * Vref(j,n)
+            if (c_tmp == 0.d0) cycle
             do m=1,n_selected
               H0(k,l,m,n) = H0(k,l,m,n) + c_tmp * tmp1(m,i)
             enddo