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Code Issues Releases Wiki Activity

Perturbative triples deactivated

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This commit is contained in:
Anthony Scemama 2017-03-17 12:17:05 +01:00
parent b4d6779d8c
commit 010afbc4f6
2 changed files with 32 additions and 35 deletions
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1
plugins/Full_CI_ZMQ/selection.irp.f
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@ -536,7 +536,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
if(mat(1, p1, p2) == 0d0) cycle
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
max_e_pert = 0d0

56
plugins/mrcepa0/dressing.irp.f
View File

@ -75,9 +75,9 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
logical :: good, fullMatch
integer(bit_kind),allocatable :: tq(:,:,:)
integer :: N_tq, c_ref ,degree
integer :: N_tq, c_ref ,degree1, degree2, degree
double precision :: hIk, hla, hIl, sla, dIk(N_states), dka(N_states), dIa(N_states)
double precision :: hIk, hla, hIl, sla, dIk(N_states), dka(N_states), dIa(N_states), hka
double precision, allocatable :: dIa_hla(:,:), dIa_sla(:,:)
double precision :: haj, phase, phase2
double precision :: f(N_states), ci_inv(N_states)
@ -100,6 +100,7 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
!double precision, external :: get_dij, get_dij_index
leng = max(N_det_generators, N_det_non_ref)
allocate(miniList(Nint, 2, leng), tq(Nint,2,n_selected), idx_minilist(leng), hij_cache(N_det_non_ref), sij_cache(N_det_non_ref))
allocate(idx_alpha(0:psi_det_size), degree_alpha(psi_det_size))
@ -199,8 +200,8 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
! |I>
do i_I=1,N_det_ref
! Find triples and quadruple grand parents
call get_excitation_degree(tq(1,1,i_alpha),psi_ref(1,1,i_I),degree,Nint)
if (degree > 4) then
call get_excitation_degree(tq(1,1,i_alpha),psi_ref(1,1,i_I),degree1,Nint)
if (degree1 > 4) then
cycle
endif
@ -212,16 +213,8 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
do k_sd=1,idx_alpha(0)
! Loop if lambda == 0
logical :: loop
! loop = .True.
! do i_state=1,N_states
! if (lambda_mrcc(i_state,idx_alpha(k_sd)) /= 0.d0) then
! loop = .False.
! exit
! endif
! enddo
! if (loop) then
! cycle
! endif
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)
if (degree > 2) then
@ -235,15 +228,15 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
! |l> = Exc(k -> alpha) |I>
call get_excitation(psi_non_ref(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree,phase,Nint)
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
call get_excitation(psi_non_ref(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree2,phase,Nint)
call decode_exc(exc,degree2,h1,p1,h2,p2,s1,s2)
do k=1,N_int
tmp_det(k,1) = psi_ref(k,1,i_I)
tmp_det(k,2) = psi_ref(k,2,i_I)
enddo
logical :: ok
call apply_excitation(psi_ref(1,1,i_I), exc, tmp_det, ok, Nint)
if(.not. ok) cycle
! ok = ok .and. ( (degree2 /= 1).and.(degree /=1) )
do i_state=1,N_states
dIK(i_state) = dij(i_I, idx_alpha(k_sd), i_state)
@ -253,28 +246,33 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
do i_state=1,N_states
dka(i_state) = 0.d0
enddo
if (ok) then
do l_sd=k_sd+1,idx_alpha(0)
call get_excitation_degree(tmp_det,psi_non_ref(1,1,idx_alpha(l_sd)),degree,Nint)
if (degree == 0) then
! loop = .True.
! do i_state=1,N_states
! if (lambda_mrcc(i_state,idx_alpha(l_sd)) /= 0.d0) then
! loop = .False.
! exit
! endif
! enddo
loop = .false.
if (.not.loop) then
call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),exc,degree,phase2,Nint)
do i_state=1,N_states
dka(i_state) = dij(i_I, idx_alpha(l_sd), i_state) * phase * phase2
enddo
endif
exit
endif
enddo
else
! Perturbative triples
double precision :: Delta_E
double precision, external :: diag_H_mat_elem
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) = -dabs(hka / Delta_E )
dka(i_state) = 0.d0
enddo
endif
do i_state=1,N_states
dIa(i_state) = dIa(i_state) + dIk(i_state) * dka(i_state)
enddo