mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-27 06:43:48 +01:00
74 lines
2.8 KiB
Fortran
74 lines
2.8 KiB
Fortran
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! This subroutine makes Properties depend on DavidsonDressed. As Perturbation needs properties (???)
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! everything is mixed up. This routine should be put somewhere else, in its own module maybe....
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!subroutine pt2_dipole_moment_z(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_st,minilist,idx_minilist,N_minilist)
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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_O1_psi_array(N_st)
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! double precision :: i_H_psi_array(N_st)
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!
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! integer, intent(in) :: N_minilist
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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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! BEGIN_DOC
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! ! compute the perturbative contribution to the dipole moment of one determinant
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! !
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! ! for the various n_st states, at various level of theory.
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! !
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! ! c_pert(i) = <psi(i)|H|det_pert>/(<psi(i)|H|psi(i)> - <det_pert|H|det_pert>)
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! !
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! ! e_2_pert(i) = c_pert(i) * <det_pert|Z|psi(i)>
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! !
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! ! H_pert_diag(i) = c_pert(i)^2 * <det_pert|Z|det_pert>
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! !
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! ! To get the contribution of the first order :
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! !
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! ! <Z_1> = sum(over i) e_2_pert(i)
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! !
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! ! To get the contribution of the diagonal elements of the second order :
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! !
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! ! [ <Z_0> + <Z_1> + sum(over i) H_pert_diag(i) ] / [1. + sum(over i) c_pert(i) **2]
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! !
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! END_DOC
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!
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! integer :: i,j
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! double precision :: diag_H_mat_elem
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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,oii,diag_o1_mat_elem
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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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!
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!
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! call i_O1_psi(mo_dipole_z,det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_O1_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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!
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! h = diag_H_mat_elem(det_pert,Nint)
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! oii = diag_O1_mat_elem(mo_dipole_z,det_pert,N_int)
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!
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!
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! do i =1,N_st
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! if(CI_electronic_energy(i)>h.and.CI_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(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_O1_psi_array(i)+i_O1_psi_array(i) )
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! H_pert_diag(i) = e_2_pert(i) + c_pert(i) * c_pert(i) * oii
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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) = c_pert(i) * i_O1_psi_array(i)
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! endif
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! enddo
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!end
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