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starting complex determinants
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@ -80,6 +80,33 @@ subroutine build_singly_excited_wavefunction(i_hole,i_particle,ispin,det_out,coe
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enddo
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enddo
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end
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end
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subroutine build_singly_excited_wavefunction_complex(i_hole,i_particle,ispin,det_out,coef_out)
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implicit none
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BEGIN_DOC
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! Applies the single excitation operator : a^{dager}_(i_particle) a_(i_hole) of
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! spin = ispin to the current wave function (psi_det, psi_coef)
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END_DOC
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integer, intent(in) :: i_hole,i_particle,ispin
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integer(bit_kind), intent(out) :: det_out(N_int,2,N_det)
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complex*16, intent(out) :: coef_out(N_det,N_states)
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integer :: k
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integer :: i_ok
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double precision :: phase
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do k=1,N_det
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coef_out(k,:) = psi_coef(k,:)
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det_out(:,:,k) = psi_det(:,:,k)
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call do_single_excitation(det_out(1,1,k),i_hole,i_particle,ispin,i_ok)
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if (i_ok == 1) then
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call get_phase(psi_det(1,1,k), det_out(1,1,k),phase,N_int)
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coef_out(k,:) = phase * coef_out(k,:)
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else
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coef_out(k,:) = (0.d0,0.d0)
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det_out(:,:,k) = psi_det(:,:,k)
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endif
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enddo
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end
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logical function is_spin_flip_possible(key_in,i_flip,ispin)
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logical function is_spin_flip_possible(key_in,i_flip,ispin)
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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@ -1,10 +1,22 @@
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-------------------------------------------------------------------------------------
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current:
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determinants:
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TODO
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create_excitations
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do_single_excitation
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use symmetry rules to simplify?
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should this be general, or should we only allow singles that conserve momentum?
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density_matrix
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...
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DONE
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create_excitations
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build_singly_excited_wavefunction{_complex}
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2e integrals printed from pyscf are in physicists' notation
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-------------------------------------------------------------------------------------
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mo energies from pyscf include ewald correction; in qp we just fold that into the nuclear repulsion
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this may need to change for addition/removal of electrons (shift in enuc depends on number of electrons)
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for complex data, add extra dim (size 2) and treat as real in EZFIO.cfg
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for complex data, add extra dim (size 2) and treat as real in EZFIO.cfg
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@ -34,6 +46,8 @@ translational symmetry:
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I + J = K + L
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I + J = K + L
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kconserv(I,J,K)=L
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kconserv(I,J,K)=L
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------------------------------------------------------------------------------
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TODO:
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TODO:
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symmetry
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symmetry
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restructure arrays?
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restructure arrays?
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@ -71,6 +85,12 @@ later:
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NOTES:
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NOTES:
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2e integrals printed from pyscf are in physicists' notation
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mo energies from pyscf include ewald correction; in qp we just fold that into the nuclear repulsion
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this may need to change for addition/removal of electrons
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(shift in enuc depends on number of electrons)
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3-index integrals
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3-index integrals
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<ij|kl> = \sum_\mu (ik|\mu)(jl|\mu)
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<ij|kl> = \sum_\mu (ik|\mu)(jl|\mu)
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store (ik|\mu) for I<=K
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store (ik|\mu) for I<=K
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