2014-06-02 19:35:42 +02:00
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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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! 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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2014-06-04 21:28:43 +02:00
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integer :: i,j,degree,l
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2014-06-02 19:35:42 +02:00
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double precision :: diag_H_mat_elem,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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2014-08-16 19:00:29 +02:00
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2014-06-02 19:35:42 +02:00
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ASSERT (Nint == N_int)
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ASSERT (Nint > 0)
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2014-08-16 19:00:29 +02:00
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2014-06-02 19:35:42 +02:00
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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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2014-06-04 21:28:43 +02:00
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!$IVDEP
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2014-06-02 19:35:42 +02:00
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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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2014-08-21 11:14:30 +02:00
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h = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
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delta_E = 1.d0/(CI_SC2_electronic_energy(1) - h)
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2014-06-02 19:35:42 +02:00
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2014-08-16 19:00:29 +02:00
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c_pert(1) = i_H_psi_array(1) /(CI_SC2_electronic_energy(1) - h)
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2014-06-02 19:35:42 +02:00
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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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2014-06-05 02:45:31 +02:00
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if (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
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c_pert(i) = i_H_psi_array(i) / (-dabs(CI_SC2_electronic_energy(i) - h))
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e_2_pert(i) = (c_pert(i) * i_H_psi_array(i))
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2014-06-02 19:35:42 +02:00
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else
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2014-06-05 02:45:31 +02:00
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c_pert(i) = i_H_psi_array(i)
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2014-06-02 19:35:42 +02:00
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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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2014-06-04 21:28:43 +02:00
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degree = popcnt(xor( ref_bitmask(1,1), det_pert(1,1))) + &
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2014-08-21 11:14:30 +02:00
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popcnt(xor( ref_bitmask(1,2), det_pert(1,2)))
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2014-06-04 21:28:43 +02:00
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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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2014-08-21 11:14:30 +02:00
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popcnt(xor( ref_bitmask(l,2), det_pert(l,2)))
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2014-06-04 21:28:43 +02:00
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enddo
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if(degree==4)then
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2014-06-02 19:35:42 +02:00
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! <psi|delta_H|psi>
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2014-10-06 15:49:16 +02:00
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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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2014-06-02 19:35:42 +02:00
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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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2014-10-06 15:49:16 +02:00
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subroutine pt2_epstein_nesbet_SC2_no_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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!
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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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! 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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integer :: i,j,degree,l
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double precision :: diag_H_mat_elem,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(det_pert,Nint) + accu_e_corr
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delta_E = 1.d0/(CI_SC2_electronic_energy(1) - h)
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c_pert(1) = i_H_psi_array(1) /(CI_SC2_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(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
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c_pert(i) = i_H_psi_array(i) / (-dabs(CI_SC2_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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2014-06-02 19:35:42 +02:00
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double precision function repeat_all_e_corr(key_in)
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implicit none
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integer(bit_kind), intent(in) :: key_in(N_int,2)
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integer :: i,degree
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double precision :: accu
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use bitmasks
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accu = 0.d0
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call get_excitation_degree(key_in,ref_bitmask,degree,N_int)
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if(degree==2)then
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do i = 1, N_det_selectors
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call get_excitation_degree(ref_bitmask,psi_selectors(1,1,i),degree,N_int)
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if(degree.ne.2)cycle
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call get_excitation_degree(key_in,psi_selectors(1,1,i),degree,N_int)
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if (degree<=3)cycle
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accu += E_corr_per_selectors(i)
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enddo
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elseif(degree==1)then
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do i = 1, N_det_selectors
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call get_excitation_degree(ref_bitmask,psi_selectors(1,1,i),degree,N_int)
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if(degree.ne.2)cycle
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call get_excitation_degree(key_in,psi_selectors(1,1,i),degree,N_int)
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if (degree<=2)cycle
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accu += E_corr_per_selectors(i)
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enddo
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endif
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repeat_all_e_corr = accu
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end
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2014-08-16 16:06:27 +02:00
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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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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 :: diag_H_mat_elem, h
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2014-10-15 15:19:34 +02:00
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PROVIDE selection_criterion
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2014-08-16 16:06:27 +02:00
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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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if(CI_SC2_electronic_energy(i)>h.and.CI_SC2_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_SC2_electronic_energy(i) - h) > 1.d-6) then
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c_pert(i) = i_H_psi_array(i) / (CI_SC2_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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