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Added lambda_type=2

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This commit is contained in:
Anthony Scemama 2016-11-10 13:34:40 +01:00
parent 76a0d69d3b
commit 57632c6d87
2 changed files with 10 additions and 3 deletions
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11
plugins/MRCC_Utils/mrcc_utils.irp.f
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@ -712,7 +712,7 @@ END_PROVIDER
resold = huge(1.d0)
do k=0,100000
!$OMP PARALLEL default(shared) private(cx, dx, i, j, a_col, a_coll)
!$OMP PARALLEL default(shared) private(cx, i, j, a_col, a_coll)
!$OMP DO
do i=1,N_det_non_ref
@ -966,9 +966,16 @@ double precision function get_dij_index(II, i, s, Nint)
call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int)
get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) * phase
get_dij_index = get_dij_index * rho_mrcc(i,s)
else
else if(lambda_type == 1) then
call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int)
get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) * phase
get_dij_index = get_dij_index * rho_mrcc(i,s)
call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint, HIi)
get_dij_index = HIi * lambda_mrcc(s, i)
else if(lambda_type == 2) then
call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int)
get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) * phase
get_dij_index = get_dij_index
end if
end function

2
plugins/mrcepa0/EZFIO.cfg
View File

@ -23,7 +23,7 @@ interface: ezfio
type: Threshold
doc: Threshold on the convergence of the dressed CI energy
interface: ezfio,provider,ocaml
default: 5.e-5
default: 1.e-5
[n_it_max_dressed_ci]
type: Strictly_positive_int