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Added rho in MRCC-nolambda

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This commit is contained in:
Anthony Scemama 2016-08-02 14:03:34 +02:00
parent 33f5f44fe5
commit cfaf2e14e0
1 changed files with 2 additions and 3 deletions
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5
plugins/MRCC_Utils/mrcc_utils.irp.f
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@ -663,8 +663,6 @@ END_PROVIDER
if(AtA_size > size(AtA_val)) stop "SIZA"
print *, "ATA SIZE", ata_size
integer :: iproc, omp_get_thread_num
iproc = omp_get_thread_num()
do i=1,nex
x(i) = AtB(i)
enddo
@ -705,7 +703,7 @@ END_PROVIDER
print *, "residu ", k, res
end if
if(res < 1d-16) exit
if(res < 1d-10) exit
end do
norm = 0.d0
@ -754,6 +752,7 @@ double precision function get_dij_index(II, i, s, Nint)
if(lambda_type == 0) then
get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint)
get_dij_index = get_dij_index * rho_mrcc(i,s)
else
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)