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Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
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commit
0589635dc2
6
devel/fci_complete/EZFIO.cfg
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6
devel/fci_complete/EZFIO.cfg
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@ -0,0 +1,6 @@
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[energy]
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type: double precision
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doc: Calculated Selected |FCI| energy
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interface: ezfio
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size: (determinants.n_states)
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3
devel/fci_complete/NEED
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3
devel/fci_complete/NEED
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davidson_undressed
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hartree_fock
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determinants
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4
devel/fci_complete/README.rst
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4
devel/fci_complete/README.rst
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===
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mpn
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===
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8
devel/fci_complete/fci_complete.irp.f
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8
devel/fci_complete/fci_complete.irp.f
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@ -0,0 +1,8 @@
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program fci_complete
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call generate_fci_space
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call diagonalize_ci
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end
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75
devel/fci_complete/generate_fci.irp.f
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75
devel/fci_complete/generate_fci.irp.f
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@ -0,0 +1,75 @@
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subroutine generate_fci_space
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use bitmasks
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implicit none
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BEGIN_DOC
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! Generates the complete FCI space
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END_DOC
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integer :: i, sze, ncore
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integer(bit_kind) :: o(N_int,2)
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integer(bit_kind) :: u, coremask
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if (mo_num > 64) then
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stop 'No more than 64 MOs'
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endif
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ncore = 0
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coremask = 0_bit_kind
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do i=1,mo_num
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if (trim(mo_class(i)) == 'Core') then
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ncore += 1
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coremask = ibset(coremask,i-1)
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endif
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enddo
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o(1,1) = iand(full_ijkl_bitmask(1),not(coremask))
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o(1,2) = 0_bit_kind
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call configuration_to_dets_size(o,n_det_alpha_unique,elec_alpha_num-ncore,N_int)
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TOUCH n_det_alpha_unique
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integer :: k,n,m, t, t1, t2
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k=0
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n = elec_alpha_num
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m = mo_num - n
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n = n
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u = shiftl(1_bit_kind,n) -1
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do while (u < shiftl(1_bit_kind,n+m))
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if (iand(coremask, u) == coremask) then
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k = k+1
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psi_det_alpha_unique(1,k) = u
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endif
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t = ior(u,u-1)
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t1 = t+1
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IRP_IF WITHOUT_TRAILZ
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t2 = shiftr((iand(not(t),t1)-1), popcnt(ieor(u,u-1)))
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IRP_ELSE
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t2 = shiftr((iand(not(t),t1)-1), trailz(u)+1)
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IRP_ENDIF
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u = ior(t1,t2)
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enddo
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call configuration_to_dets_size(o,n_det_beta_unique,elec_beta_num-ncore,N_int)
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TOUCH n_det_beta_unique
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k=0
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n = elec_beta_num
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m = mo_num - n
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u = shiftl(1_bit_kind,n) -1
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do while (u < shiftl(1_bit_kind,n+m))
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if (iand(coremask, u) == coremask) then
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k = k+1
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psi_det_beta_unique(1,k) = u
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endif
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t = ior(u,u-1)
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t1 = t+1
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t2 = shiftr((iand(not(t),t1)-1), trailz(u)+1)
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u = ior(t1,t2)
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enddo
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call generate_all_alpha_beta_det_products
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print *, 'Ndet = ', N_det
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end
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@ -227,18 +227,6 @@ subroutine run
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Ept2 += ctmp*ctmp / (E0 - (H_diag(i,j)+nuclear_repulsion) )
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enddo
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enddo
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! do j=n_selected+1,n_det_beta_unique
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! do i=n_selected+1,n_det_alpha_unique
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! ctmp = 0.d0
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! do l=1,n_selected
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! do k=1,n_selected
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! ctmp = ctmp + H(k,l,i,j) * psi_postsvd(k,l)
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! enddo
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! enddo
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! psi_postsvd(i,j) = ctmp / (E0 - (H(i,j,i,j)+nuclear_repulsion) )
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! Ept2 += ctmp*ctmp / (E0 - (H(i,j,i,j)+nuclear_repulsion) )
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! enddo
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! enddo
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tol_energy = dabs(E_prev - E0)
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print '(I5, 3(3X, F20.10))', it_svd, E0, E0 + Ept2, tol_energy
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@ -403,6 +391,7 @@ subroutine const_H_uv(Uref, Vref, H, H_diag, n_selected)
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if ( degree > 2) cycle
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call i_H_j(det1, det2, N_int, h12)
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if (h12 == 0.d0) cycle
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do m=1,nb
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tmp3(m,j,l) = tmp3(m,j,l) + h12 * tmp1(m,i) * tmp1(m,k)
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@ -410,6 +399,7 @@ subroutine const_H_uv(Uref, Vref, H, H_diag, n_selected)
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do n=1,n_selected
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c_tmp = h12 * Vref(j,n)
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if (c_tmp == 0.d0) cycle
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do m=1,n_selected
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H0(k,l,m,n) = H0(k,l,m,n) + c_tmp * tmp1(m,i)
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enddo
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