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Better convergence of MRCC

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This commit is contained in:
Anthony Scemama 2016-11-08 23:03:11 +01:00
parent 9bfe41aa87
commit 2d1f40cae7
1 changed files with 14 additions and 16 deletions
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30
plugins/MRCC_Utils/mrcc_utils.irp.f
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@ -884,28 +884,26 @@ END_PROVIDER
!$OMP END PARALLEL
res = 0.d0
if (res < resold) then
do a_coll=1,nactive ! nex
a_col = active_pp_idx(a_coll)
do j=1,N_det_non_ref
i = A_ind(j,a_coll)
if (i==0) exit
rho_mrcc(i,s) = rho_mrcc(i,s) + A_val(j,a_coll) * X_new(a_col)
enddo
res = res + (X_new(a_col) - X(a_col))*(X_new(a_col) - X(a_col))
X(a_col) = X_new(a_col)
end do
factor = 1.d0
else
do a_coll=1,nactive ! nex
a_col = active_pp_idx(a_coll)
do j=1,N_det_non_ref
i = A_ind(j,a_coll)
if (i==0) exit
rho_mrcc(i,s) = rho_mrcc(i,s) + A_val(j,a_coll) * X_new(a_col)
enddo
res = res + (X_new(a_col) - X(a_col))*(X_new(a_col) - X(a_col))
X(a_col) = X_new(a_col)
end do
if (res > resold) then
factor = -factor * 0.5d0
endif
resold = res
if(mod(k, 100) == 0) then
print *, "res ", k, res
print *, "res ", k, res, factor
end if
if(res < 1d-9) exit