310 lines
9.9 KiB
Fortran
310 lines
9.9 KiB
Fortran
BEGIN_TEMPLATE
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subroutine pt2_epstein_nesbet ($arguments)
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use bitmasks
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implicit none
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$declarations
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BEGIN_DOC
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! Compute the standard Epstein-Nesbet perturbative first order coefficient and
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! second order energetic contribution for the various N_st states.
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!
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! `c_pert(i)` = $\\frac{\langle i|H|\\alpha \\rangle}{ E_n - \\langle \\alpha|H|\\alpha \\rangle }$.
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!
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! `e_2_pert(i)` = $\\frac{\\langle i|H|\\alpha \\rangle^2}{ E_n - \\langle \\alpha|H|\\alpha \\rangle }$.
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!
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END_DOC
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integer :: i,j
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double precision :: diag_H_mat_elem_fock, h
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double precision :: i_H_psi_array(N_st)
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PROVIDE selection_criterion
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ASSERT (Nint == N_int)
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ASSERT (Nint > 0)
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!call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
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call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array)
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h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
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do i =1,N_st
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if(electronic_energy(i)>h.and.electronic_energy(i).ne.0.d0)then
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c_pert(i) = -1.d0
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e_2_pert(i) = selection_criterion*selection_criterion_factor*2.d0
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else if (dabs(electronic_energy(i) - h) > 1.d-6) then
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c_pert(i) = i_H_psi_array(i) / (electronic_energy(i) - h)
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H_pert_diag(i) = h*c_pert(i)*c_pert(i)
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e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
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else
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c_pert(i) = -1.d0
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e_2_pert(i) = -dabs(i_H_psi_array(i))
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H_pert_diag(i) = h
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endif
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enddo
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end
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subroutine pt2_qdpt ($arguments)
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use bitmasks
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implicit none
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$declarations
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BEGIN_DOC
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! Computes the QDPT first order coefficient and second order energetic contribution
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! for the various N_st states.
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!
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! `c_pert(i)` = $\\frac{\\langle i|H|\\alpha \\rangle}{\\langle i|H|i \\rangle - \\langle \\alpha|H|\\alpha \\rangle}$.
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!
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END_DOC
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integer :: i,j
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double precision :: diag_H_mat_elem_fock, h, E, diag_H_mat_elem, hij
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double precision :: i_H_psi_array(N_st)
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integer :: degree
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double precision :: delta_E
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PROVIDE selection_criterion
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ASSERT (Nint == N_int)
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ASSERT (Nint > 0)
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!call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
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call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array)
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h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
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c_pert = 0.d0
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do j=1,N_det_selectors
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call get_excitation_degree(det_ref, psi_selectors(1,1,j), degree, Nint)
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if (degree > 2) then
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E = diag_H_mat_elem(psi_selectors(1,1,j),Nint)
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else
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E = diag_H_mat_elem_fock(det_ref,det_ref,fock_diag_tmp,Nint)
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endif
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delta_E = E-h
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! delta_E = electronic_energy(1) - h
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call i_H_j(psi_selectors(1,1,j),det_pert,Nint,hij)
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if (dabs(delta_e) > 1.d-3) then
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do i =1,N_st
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c_pert(i) += psi_selectors_coef(j,i) * hij / delta_e
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enddo
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endif
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enddo
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do i =1,N_st
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e_2_pert(i) = c_pert(i)*i_H_psi_array(i)
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H_pert_diag(i) = h*c_pert(i)*c_pert(i)
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enddo
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end
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subroutine pt2_epstein_nesbet_2x2 ($arguments)
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use bitmasks
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implicit none
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$declarations
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BEGIN_DOC
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! Computes the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
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! for the various N_st states.
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!
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! `e_2_pert(i)` = $\\frac{1}{2} ( \\langle \\alpha|H|\\alpha \\rangle - E_n) - \\sqrt{ (\\langle \\alpha|H|\\alpha \\rangle - E_n)^2 + 4 \\langle i|H|\\alpha \\rangle^2 }$.
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!
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! `c_pert(i)` = `e_2_pert(i)` $\\times \\frac{1}{ \\langle i|H|\\alpha \\rangle}$.
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!
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END_DOC
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integer :: i,j
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double precision :: diag_H_mat_elem_fock,delta_e, h
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double precision :: i_H_psi_array(N_st)
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ASSERT (Nint == N_int)
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ASSERT (Nint > 0)
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call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
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!call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array)
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h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
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do i =1,N_st
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if (i_H_psi_array(i) /= 0.d0) then
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delta_e = h - electronic_energy(i)
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if (delta_e > 0.d0) then
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e_2_pert(i) = 0.5d0 * (delta_e - dsqrt(delta_e * delta_e + 4.d0 * i_H_psi_array(i) * i_H_psi_array(i)))
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else
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e_2_pert(i) = 0.5d0 * (delta_e + dsqrt(delta_e * delta_e + 4.d0 * i_H_psi_array(i) * i_H_psi_array(i)))
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endif
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if (dabs(i_H_psi_array(i)) > 1.d-6) then
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c_pert(i) = e_2_pert(i)/i_H_psi_array(i)
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else
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c_pert(i) = 0.d0
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endif
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H_pert_diag(i) = h*c_pert(i)*c_pert(i)
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else
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e_2_pert(i) = 0.d0
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c_pert(i) = 0.d0
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H_pert_diag(i) = 0.d0
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endif
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enddo
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end
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subroutine pt2_epstein_nesbet_2x2_no_ci_diag($arguments)
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use bitmasks
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implicit none
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$declarations
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BEGIN_DOC
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! compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
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!
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! for the various N_st states.
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!
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! e_2_pert(i) = 0.5 * (( <det_pert|H|det_pert> - E(i) ) - sqrt( ( <det_pert|H|det_pert> - E(i)) ^2 + 4 <psi(i)|H|det_pert>^2 )
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!
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! c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert>
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!
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END_DOC
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integer :: i,j
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double precision :: diag_H_mat_elem_fock,delta_e, h
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double precision :: i_H_psi_array(N_st)
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ASSERT (Nint == N_int)
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ASSERT (Nint > 0)
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PROVIDE psi_energy
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call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
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h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
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do i =1,N_st
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if (i_H_psi_array(i) /= 0.d0) then
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delta_e = h - psi_energy(i)
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if (delta_e > 0.d0) then
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e_2_pert(i) = 0.5d0 * (delta_e - dsqrt(delta_e * delta_e + 4.d0 * i_H_psi_array(i) * i_H_psi_array(i)))
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else
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e_2_pert(i) = 0.5d0 * (delta_e + dsqrt(delta_e * delta_e + 4.d0 * i_H_psi_array(i) * i_H_psi_array(i)))
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endif
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if (dabs(i_H_psi_array(i)) > 1.d-6) then
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c_pert(i) = e_2_pert(i)/i_H_psi_array(i)
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else
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c_pert(i) = 0.d0
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endif
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H_pert_diag(i) = h*c_pert(i)*c_pert(i)
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else
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e_2_pert(i) = 0.d0
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c_pert(i) = 0.d0
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H_pert_diag(i) = 0.d0
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endif
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enddo
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end
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subroutine pt2_moller_plesset ($arguments)
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use bitmasks
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implicit none
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$declarations
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BEGIN_DOC
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! Computes the standard Moller-Plesset perturbative first order coefficient and second
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! order energetic contribution for the various N_st states.
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!
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! `c_pert(i)` = $\\frac{\\langle i|H|\\alpha \\rangle}{\\text{difference of orbital energies}}$.
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!
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! `e_2_pert(i)` = $\\frac{\\langle i|H|\\alpha \\rangle^2}{\\text{difference of orbital energies}}$.
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!
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END_DOC
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integer :: i,j
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double precision :: diag_H_mat_elem_fock
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integer :: exc(0:2,2,2)
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integer :: degree
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double precision :: phase,delta_e,h
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double precision :: i_H_psi_array(N_st)
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integer :: h1,h2,p1,p2,s1,s2
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ASSERT (Nint == N_int)
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ASSERT (Nint > 0)
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call get_excitation(ref_bitmask,det_pert,exc,degree,phase,Nint)
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if (degree == 2) then
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call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
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delta_e = (Fock_matrix_diag_mo(h1) - Fock_matrix_diag_mo(p1)) + &
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(Fock_matrix_diag_mo(h2) - Fock_matrix_diag_mo(p2))
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else if (degree == 1) then
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call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
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delta_e = Fock_matrix_diag_mo(h1) - Fock_matrix_diag_mo(p1)
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else
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delta_e = 0.d0
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endif
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if (dabs(delta_e) > 1.d-10) then
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delta_e = 1.d0/delta_e
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call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array)
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h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
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else
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i_H_psi_array(:) = 0.d0
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h = 0.d0
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endif
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do i =1,N_st
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H_pert_diag(i) = h
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c_pert(i) = i_H_psi_array(i) *delta_e
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e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
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enddo
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end
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subroutine pt2_dummy ($arguments)
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use bitmasks
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implicit none
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$declarations
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BEGIN_DOC
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! Dummy perturbation to add all connected determinants.
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END_DOC
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integer :: i,j
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double precision :: diag_H_mat_elem_fock, h
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double precision :: i_H_psi_array(N_st)
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PROVIDE selection_criterion
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call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array)
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h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
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do i =1,N_st
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if (i_H_psi_array(i) /= 0.d0) then
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c_pert(i) = i_H_psi_array(i) / (electronic_energy(i) - h)
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H_pert_diag(i) = h*c_pert(i)*c_pert(i)
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e_2_pert(i) = 1.d0
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else
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c_pert(i) = 0.d0
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e_2_pert(i) = 0.d0
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H_pert_diag(i) = 0.d0
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endif
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enddo
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end
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SUBST [ arguments, declarations ]
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electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist ;
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integer, intent(in) :: Nint
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integer, intent(in) :: ndet
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integer, intent(in) :: N_st
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integer, intent(in) :: N_minilist
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integer(bit_kind), intent(in) :: det_ref (Nint,2)
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integer(bit_kind), intent(in) :: det_pert(Nint,2)
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double precision , intent(in) :: fock_diag_tmp(2,mo_num+1)
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double precision , intent(in) :: electronic_energy(N_st)
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double precision , intent(out) :: c_pert(N_st)
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double precision , intent(out) :: e_2_pert(N_st)
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double precision, intent(out) :: H_pert_diag(N_st)
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integer, intent(in) :: idx_minilist(0:N_det_selectors)
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integer(bit_kind), intent(in) :: minilist(Nint,2,N_det_selectors)
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;;
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END_TEMPLATE
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! Note : If the arguments are changed here, they should also be changed accordingly in
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! the perturbation.template.f file.
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