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Perturbative Triples

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This commit is contained in:
Anthony Scemama 2017-03-23 14:48:21 +01:00
parent 57c5892d47
commit 78198688ef
2 changed files with 21 additions and 18 deletions
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6
plugins/mrcepa0/EZFIO.cfg
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@ -14,6 +14,12 @@ type: double precision
doc: Calculated energy with PT2 contribution doc: Calculated energy with PT2 contribution
interface: ezfio interface: ezfio
[perturbative_triples]
type: logical
doc: Compute perturbative contribution of the Triples
interface: ezfio,provider,ocaml
default: true
[energy] [energy]
type: double precision type: double precision
doc: Calculated energy doc: Calculated energy

33
plugins/mrcepa0/dressing.irp.f
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@ -191,12 +191,20 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
end do end do
end if end if
if (perturbative_triples) then
double precision :: Delta_E_inv(N_states)
double precision, external :: diag_H_mat_elem
do i_state=1,N_states
Delta_E_inv(i_state) = 1.d0 / (psi_ref_energy_diagonalized(i_state) - diag_H_mat_elem(tq(1,1,i_alpha),N_int) )
enddo
endif
do l_sd=1,idx_alpha(0) do l_sd=1,idx_alpha(0)
k_sd = idx_alpha(l_sd) k_sd = idx_alpha(l_sd)
call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hij_cache(k_sd)) call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hij_cache(k_sd))
call get_s2(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,sij_cache(k_sd)) call get_s2(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,sij_cache(k_sd))
enddo enddo
! |I> ! |I>
do i_I=1,N_det_ref do i_I=1,N_det_ref
! Find triples and quadruple grand parents ! Find triples and quadruple grand parents
@ -211,21 +219,13 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
! <I| <> |alpha> ! <I| <> |alpha>
do k_sd=1,idx_alpha(0) do k_sd=1,idx_alpha(0)
! Loop if lambda == 0
logical :: loop
hka = hij_cache(k_sd)
call get_excitation_degree(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),degree,Nint) call get_excitation_degree(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),degree,Nint)
if (degree > 2) then if (degree > 2) then
cycle cycle
endif endif
! <I| /k\ |alpha> ! <I| /k\ |alpha>
! <I|H|k>
!hIk = hij_mrcc(idx_alpha(k_sd),i_I)
! call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),Nint,hIk)
! |l> = Exc(k -> alpha) |I> ! |l> = Exc(k -> alpha) |I>
call get_excitation(psi_non_ref(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree2,phase,Nint) call get_excitation(psi_non_ref(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree2,phase,Nint)
@ -236,7 +236,9 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
enddo enddo
logical :: ok logical :: ok
call apply_excitation(psi_ref(1,1,i_I), exc, tmp_det, ok, Nint) call apply_excitation(psi_ref(1,1,i_I), exc, tmp_det, ok, Nint)
! ok = ok .and. ( (degree2 /= 1).and.(degree /=1) ) if (perturbative_triples) then
ok = ok .and. ( (degree2 /= 1).and.(degree /=1) )
endif
do i_state=1,N_states do i_state=1,N_states
dIK(i_state) = dij(i_I, idx_alpha(k_sd), i_state) dIK(i_state) = dij(i_I, idx_alpha(k_sd), i_state)
@ -259,16 +261,11 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
endif endif
enddo enddo
else if (perturbative_triples) then
else hka = hij_cache(idx_alpha(k_sd))
! Perturbative triples
double precision :: Delta_E
double precision, external :: diag_H_mat_elem
do i_state=1,N_states do i_state=1,N_states
Delta_E = psi_ref_energy_diagonalized(i_state) - diag_H_mat_elem(tq(1,1,i_alpha),N_int) dka(i_state) = hka * Delta_E_inv(i_state)
dka(i_state) = -dabs(hka / Delta_E )
dka(i_state) = 0.d0
enddo enddo
endif endif