meaningful tolerance

simonpintarelli · simonpintarelli · commit c6d4eaf722a7 · 2024-12-19T15:52:53.000+01:00
diff --git a/src/dft/dft_ground_state.cpp b/src/dft/dft_ground_state.cpp
@@ -358,7 +358,7 @@ DFT_ground_state::find(double density_tol__, double energy_tol__, double iter_so
             converged = converged && (rms < density_tol__);
         }
         if (converged) {
-            if (std::abs(ne_diff) > 0) {
+            if (std::abs(ne_diff) > 1e-10) {
                 std::stringstream ss;
                 ss << "Newton minimization didn't respect correct number of electrons, ne_diff=" << ne_diff;
                 ss << "\nReduce smearing width!";

Original file line number	Diff line number	Diff line change
`@@ -358,7 +358,7 @@ DFT_ground_state::find(double density_tol__, double energy_tol__, double iter_so`
`358`	`358`	`converged = converged && (rms < density_tol__);`
`359`	`359`	`}`
`360`	`360`	`if (converged) {`
`361`		`- if (std::abs(ne_diff) > 0) {`
	`361`	`+ if (std::abs(ne_diff) > 1e-10) {`
`362`	`362`	`std::stringstream ss;`
`363`	`363`	`ss << "Newton minimization didn't respect correct number of electrons, ne_diff=" << ne_diff;`
`364`	`364`	`ss << "\nReduce smearing width!";`