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Fixed mrcc=2

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This commit is contained in:
Anthony Scemama 2016-12-12 12:16:56 +01:00
parent ee29506352
commit f2719e33f5
1 changed files with 10 additions and 5 deletions
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15
plugins/MRCC_Utils/mrcc_utils.irp.f
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@ -848,12 +848,16 @@ END_PROVIDER
rho_mrcc(i,s) = 1.d-32 rho_mrcc(i,s) = 1.d-32
endif endif
! f is such that f.\tilde{c_i} = c_i if (lambda_type == 2) then
f = psi_non_ref_coef(i,s) / rho_mrcc(i,s) f = 1.d0
else
! f is such that f.\tilde{c_i} = c_i
f = psi_non_ref_coef(i,s) / rho_mrcc(i,s)
! Avoid numerical instabilities ! Avoid numerical instabilities
f = min(f,2.d0) f = min(f,2.d0)
f = max(f,-2.d0) f = max(f,-2.d0)
endif
norm = norm + f*f *rho_mrcc(i,s)*rho_mrcc(i,s) norm = norm + f*f *rho_mrcc(i,s)*rho_mrcc(i,s)
rho_mrcc(i,s) = f rho_mrcc(i,s) = f
@ -928,6 +932,7 @@ double precision function get_dij_index(II, i, s, Nint)
else if(lambda_type == 2) then else if(lambda_type == 2) then
call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int) 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(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) * phase
get_dij_index = get_dij_index * rho_mrcc(i,s)
end if end if
end function end function