mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-14 01:53:55 +01:00
513 lines
16 KiB
Fortran
513 lines
16 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 second order energetic contribution
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!
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! for the various N_st states.
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!
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! c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> )
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!
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! e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|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, 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_decontracted ($arguments)
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use bitmasks
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implicit none
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$declarations
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BEGIN_DOC
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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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double precision :: coef_pert
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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_pert_new_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array,coef_pert)
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H_pert_diag = 0.d0
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c_pert(1) = coef_pert
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e_2_pert(1) = coef_pert * i_H_psi_array(1)
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! print*,coef_pert,i_H_psi_array(1)
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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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! 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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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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! print*, 'N_det,N_det_selectors = ',N_det,N_det_selectors
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! print*, 'threshold_selectors',threshold_selectors
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! print*, delta_e,i_H_psi_array(1)
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! double precision :: hij,accu
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! accu = 0.d0
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! do j = 1, N_det
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! call i_H_j(det_pert,psi_selectors(1,1,j),N_int,hij)
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! print*, 'psi_selectors_coef(j,1 = ',psi_selectors_coef(j,1),psi_coef(j,1)
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! call debug_det(psi_det(1,1,i),N_int)
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! call debug_det(psi_selectors(1,1,i),N_int)
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! accu += psi_selectors_coef(j,1) * hij
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! enddo
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! print*, 'accu,ihpsi0',accu,i_H_psi_array(1)
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! stop
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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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! if( e_2_pert(1) .ne. 0.d0)then
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! print*,' e_2_pert(1) ', e_2_pert(1)
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! endif
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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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!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 - 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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! compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution
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!
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! for the various n_st states.
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!
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! c_pert(i) = <psi(i)|H|det_pert>/(difference of orbital energies)
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!
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! e_2_pert(i) = <psi(i)|H|det_pert>^2/(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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delta_e = 1.d0/delta_e
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! print*,'h1,p1',h1,p1
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! print*,'h2,p2',h2,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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delta_e = 1.d0/delta_e
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else
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delta_e = 0.d0
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endif
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if (delta_e /= 0.d0) then
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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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! if(dabs(i_H_psi_array(i)).gt.1.d-8)then
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! print*, i_H_psi_array(i)
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! call debug_det(det_pert,N_int)
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! print*, h1,p1,h2,p2,s1,s2
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! endif
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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_epstein_nesbet_SC2_projected ($arguments)
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use bitmasks
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implicit none
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$declarations
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BEGIN_DOC
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! compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
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!
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! for the various N_st states,
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!
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! but with the correction in the denominator
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!
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! comming from the interaction of that determinant with all the others determinants
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!
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! that can be repeated by repeating all the double excitations
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!
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! : you repeat all the correlation energy already taken into account in electronic_energy(1)
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!
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! that could be repeated to this determinant.
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!
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! In addition, for the perturbative energetic contribution you have the standard second order
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!
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! e_2_pert = <psi_i|H|det_pert>^2/(Delta_E)
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!
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! and also the purely projected contribution
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!
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! H_pert_diag = <HF|H|det_pert> c_pert
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END_DOC
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double precision :: i_H_psi_array(N_st)
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integer :: idx_repeat(0:ndet)
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integer :: i,j,degree,l
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double precision :: diag_H_mat_elem_fock,accu_e_corr,hij,h0j,h,delta_E
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double precision :: repeat_all_e_corr,accu_e_corr_tmp,e_2_pert_fonda
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ASSERT (Nint == N_int)
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ASSERT (Nint > 0)
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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)
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accu_e_corr = 0.d0
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!$IVDEP
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do i = 1, idx_repeat(0)
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accu_e_corr = accu_e_corr + E_corr_per_selectors(idx_repeat(i))
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enddo
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h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
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h = h + accu_e_corr
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delta_E = 1.d0/(electronic_energy(1) - h)
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c_pert(1) = i_H_psi_array(1) /(electronic_energy(1) - h)
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e_2_pert(1) = i_H_psi_array(1) * c_pert(1)
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do i =2,N_st
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H_pert_diag(i) = h
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if (dabs(electronic_energy(i) - h) > 1.d-6) then
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c_pert(i) = i_H_psi_array(i) / (-dabs(electronic_energy(i) - h))
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e_2_pert(i) = (c_pert(i) * i_H_psi_array(i))
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else
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c_pert(i) = i_H_psi_array(i)
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e_2_pert(i) = -dabs(i_H_psi_array(i))
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endif
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enddo
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degree = popcnt(xor( ref_bitmask(1,1), det_pert(1,1))) + &
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popcnt(xor( ref_bitmask(1,2), det_pert(1,2)))
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!DEC$ NOUNROLL
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do l=2,Nint
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degree = degree+ popcnt(xor( ref_bitmask(l,1), det_pert(l,1))) + &
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popcnt(xor( ref_bitmask(l,2), det_pert(l,2)))
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enddo
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if(degree==4)then
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! <psi|delta_H|psi>
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e_2_pert_fonda = e_2_pert(1)
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H_pert_diag(1) = e_2_pert(1) * c_pert(1) * c_pert(1)
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do i = 1, N_st
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do j = 1, idx_repeat(0)
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e_2_pert(i) += e_2_pert_fonda * psi_selectors_coef(idx_repeat(j),i) * psi_selectors_coef(idx_repeat(j),i)
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enddo
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enddo
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endif
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end
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subroutine pt2_epstein_nesbet_SC2_no_projected ($arguments)
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use bitmasks
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implicit none
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$declarations
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BEGIN_DOC
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! compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
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!
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! for the various N_st states,
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!
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! but with the correction in the denominator
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!
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! comming from the interaction of that determinant with all the others determinants
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!
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! that can be repeated by repeating all the double excitations
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!
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! : you repeat all the correlation energy already taken into account in electronic_energy(1)
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!
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! that could be repeated to this determinant.
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!
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! In addition, for the perturbative energetic contribution you have the standard second order
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!
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! e_2_pert = <psi_i|H|det_pert>^2/(Delta_E)
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!
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! and also the purely projected contribution
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!
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! H_pert_diag = <HF|H|det_pert> c_pert
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END_DOC
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double precision :: i_H_psi_array(N_st)
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integer :: idx_repeat(0:ndet)
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integer :: i,j,degree,l
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double precision :: diag_H_mat_elem_fock,accu_e_corr,hij,h0j,h,delta_E
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double precision :: repeat_all_e_corr,accu_e_corr_tmp,e_2_pert_fonda
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ASSERT (Nint == N_int)
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ASSERT (Nint > 0)
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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)
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accu_e_corr = 0.d0
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!$IVDEP
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do i = 1, idx_repeat(0)
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accu_e_corr = accu_e_corr + E_corr_per_selectors(idx_repeat(i))
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enddo
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h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
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h = h + accu_e_corr
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delta_E = 1.d0/(electronic_energy(1) - h)
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c_pert(1) = i_H_psi_array(1) /(electronic_energy(1) - h)
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e_2_pert(1) = i_H_psi_array(1) * c_pert(1)
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do i =2,N_st
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H_pert_diag(i) = h
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if (dabs(electronic_energy(i) - h) > 1.d-6) then
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c_pert(i) = i_H_psi_array(i) / (-dabs(electronic_energy(i) - h))
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e_2_pert(i) = (c_pert(i) * i_H_psi_array(i))
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else
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c_pert(i) = i_H_psi_array(i)
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e_2_pert(i) = -dabs(i_H_psi_array(i))
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endif
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enddo
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end
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subroutine pt2_epstein_nesbet_sc2 ($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 second order energetic contribution
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!
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! for the various N_st states, but with the CISD_SC2 energies and coefficients
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!
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! c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> )
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!
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! e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|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 :: i_H_psi_array(N_st)
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double precision :: diag_H_mat_elem_fock, h
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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_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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|
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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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|
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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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|
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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_tot_num+1)
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|
double precision , intent(in) :: electronic_energy(N_st)
|
|
double precision , intent(out) :: c_pert(N_st)
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|
double precision , intent(out) :: e_2_pert(N_st)
|
|
double precision, intent(out) :: H_pert_diag(N_st)
|
|
integer, intent(in) :: idx_minilist(0:N_det_selectors)
|
|
integer(bit_kind), intent(in) :: minilist(Nint,2,N_det_selectors)
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|
;;
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|
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|
END_TEMPLATE
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|
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|
! Note : If the arguments are changed here, they should also be changed accordingly in
|
|
! the perturbation.template.f file.
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