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save_MRCC_wf acceleration

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This commit is contained in:
Anthony Scemama 2018-07-25 01:34:20 +02:00
parent 257d7004aa
commit 907d41d697
1 changed files with 17 additions and 7 deletions
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plugins/mrcepa0/dressing.irp.f
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@ -1164,6 +1164,10 @@ subroutine get_cc_coef(tq,c_alpha)
! <I| <> |alpha> ! <I| <> |alpha>
do k_sd=1,N_det_non_ref do k_sd=1,N_det_non_ref
if (maxval(abs(psi_non_ref_coef(k_sd,1:N_states))) < 1.d-10) then
cycle
endif
call get_excitation_degree(tq,psi_non_ref(1,1,k_sd),degree,N_int) call get_excitation_degree(tq,psi_non_ref(1,1,k_sd),degree,N_int)
if (degree > 2) then if (degree > 2) then
cycle cycle
@ -1173,6 +1177,15 @@ subroutine get_cc_coef(tq,c_alpha)
if (degree > 2) then if (degree > 2) then
cycle cycle
endif endif
do i_state=1,N_states
dIK(i_state) = dij(i_I, k_sd, i_state)
enddo
if (maxval(abs(dIk))) < 1.d-10) then
cycle
endif
! <I| /k\ |alpha> ! <I| /k\ |alpha>
@ -1184,17 +1197,14 @@ subroutine get_cc_coef(tq,c_alpha)
call apply_excitation(psi_ref(1,1,i_I), exc, tmp_det, ok, N_int) call apply_excitation(psi_ref(1,1,i_I), exc, tmp_det, ok, N_int)
do i_state=1,N_states
dIK(i_state) = dij(i_I, k_sd, i_state)
enddo
! <I| \l/ |alpha> ! <I| \l/ |alpha>
do i_state=1,N_states dka(1:N_states) = 0.d0
dka(i_state) = 0.d0
enddo
if (ok) then if (ok) then
do l_sd=k_sd+1,N_det_non_ref do l_sd=k_sd+1,N_det_non_ref
if (maxval(abs(psi_non_ref_coef(l_sd,1:N_states))) < 1.d-10) then
cycle
endif
call get_excitation_degree(tmp_det,psi_non_ref(1,1,l_sd),degree,N_int) call get_excitation_degree(tmp_det,psi_non_ref(1,1,l_sd),degree,N_int)
if (degree == 0) then if (degree == 0) then
call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,l_sd),exc,degree,phase2,N_int) call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,l_sd),exc,degree,phase2,N_int)