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https://github.com/LCPQ/quantum_package
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252 lines
9.0 KiB
Fortran
252 lines
9.0 KiB
Fortran
subroutine pt2_epstein_nesbet(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)
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use bitmasks
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implicit none
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integer, intent(in) :: Nint,ndet,N_st
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integer(bit_kind), intent(in) :: det_pert(Nint,2)
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double precision , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag(N_st)
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double precision :: i_H_psi_array(N_st)
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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, h
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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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h = diag_H_mat_elem(det_pert,Nint)
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do i =1,N_st
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H_pert_diag(i) = h
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if (dabs(CI_electronic_energy(i) - h) > 1.d-6) then
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c_pert(i) = i_H_psi_array(i) / (CI_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) = 0.d0
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e_2_pert(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(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)
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use bitmasks
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implicit none
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integer, intent(in) :: Nint,ndet,N_st
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integer(bit_kind), intent(in) :: det_pert(Nint,2)
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double precision , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag(N_st)
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double precision :: i_H_psi_array(N_st)
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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,delta_e, h
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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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h = diag_H_mat_elem(det_pert,Nint)
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do i =1,N_st
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H_pert_diag(i) = h
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delta_e = h - CI_electronic_energy(i)
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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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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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enddo
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end
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subroutine pt2_epstein_nesbet_SC2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)
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use bitmasks
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implicit none
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integer, intent(in) :: Nint,ndet,N_st
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integer(bit_kind), intent(in) :: det_pert(Nint,2)
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double precision , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag(N_st)
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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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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 CI_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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! <det_pert|H|det_pert> ---> <det_pert|H|det_pert> + delta_e_corr
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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,accu_e_corr,hij,h
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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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do i = 1, idx_repeat(0)
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call i_H_j(psi_selectors(1,1,idx_repeat(i)),det_pert,Nint,hij)
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accu_e_corr = accu_e_corr + hij * psi_selectors_coef(idx_repeat(i),1)
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enddo
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accu_e_corr = accu_e_corr / psi_selectors_coef(1,1)
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h = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
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do i =1,N_st
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H_pert_diag(i) = h
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e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
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if (dabs(CI_electronic_energy(i) - h) > 1.d-6) then
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c_pert(i) = i_H_psi_array(i) / (CI_electronic_energy(i) - h)
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else
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c_pert(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_SC2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)
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use bitmasks
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implicit none
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integer, intent(in) :: Nint,ndet,N_st
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integer(bit_kind), intent(in) :: det_pert(Nint,2)
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double precision , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag(N_st)
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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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BEGIN_DOC
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! compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
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|
!
|
|
! for the various N_st states.
|
|
!
|
|
! but with the correction in the denominator
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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 CI_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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! <det_pert|H|det_pert> ---> <det_pert|H|det_pert> + delta_e_corr
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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,accu_e_corr,hij,delta_e,h
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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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do i = 1, idx_repeat(0)
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call i_H_j(psi_selectors(1,1,idx_repeat(i)),det_pert,Nint,hij)
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accu_e_corr = accu_e_corr + hij * psi_selectors_coef(idx_repeat(i),1)
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enddo
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accu_e_corr = accu_e_corr / psi_selectors_coef(1,1)
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h = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
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do i =1,N_st
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H_pert_diag(i) = h
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delta_e = h - CI_electronic_energy(i)
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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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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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enddo
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end
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subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)
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use bitmasks
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implicit none
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integer, intent(in) :: Nint,ndet,N_st
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integer(bit_kind), intent(in) :: det_pert(Nint,2)
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double precision , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag(N_st)
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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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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 CI_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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! BUT on the contrary with ""pt2_epstein_nesbet_SC2"", you compute the energy by projection
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!
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! <det_pert|H|det_pert> ---> <det_pert|H|det_pert> + delta_e_corr
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!
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! c_pert(1) = 1/c_HF <psi(i)|H|det_pert>/( E(i) - (<det_pert|H|det_pert> ) )
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!
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! e_2_pert(1) = <HF|H|det_pert> c_pert(1)
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!
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! NOTE :::: if you satisfy Brillouin Theorem, the singles don't contribute !!
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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,accu_e_corr,hij,h0j,h
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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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call i_H_j(ref_bitmask,det_pert,Nint,h0j)
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do i = 1, idx_repeat(0)
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call i_H_j(psi_selectors(1,1,idx_repeat(i)),det_pert,Nint,hij)
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accu_e_corr = accu_e_corr + hij * psi_selectors_coef(idx_repeat(i),1)
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enddo
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accu_e_corr = accu_e_corr / psi_selectors_coef(1,1)
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h = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
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c_pert(1) = 1.d0/psi_selectors_coef(1,1) * i_H_psi_array(1) / (CI_electronic_energy(i) - h)
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e_2_pert(1) = c_pert(i) * h0j
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do i =2,N_st
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H_pert_diag(i) = h
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if (dabs(CI_electronic_energy(i) - h) > 1.d-6) then
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c_pert(i) = i_H_psi_array(i) / (CI_electronic_energy(i) - h)
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else
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c_pert(i) = 0.d0
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endif
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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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