cherry-pick molcas/block_calldmrg.C from d851f74

sanshar · Oct 22, 2019 · 2ab79f1 · 2ab79f1
1 parent a01dab6
commit 2ab79f1
Showing 1 changed file with 18 additions and 42 deletions.
diff --git a/molcas/block_calldmrg.C b/molcas/block_calldmrg.C
@@ -110,7 +110,7 @@ void block_calldmrg (
     fcon << "schedule" << endl;
     while(M_start < M_state) {
       fcon << setw(2) << N_sweep << setw(5) << M_start << " " << T_start << " " << T_start << endl;
-      N_sweep += 2;
+      N_sweep += 8;
       M_start *= 2;
     }
 //  while(T_start > T_sweep && T_start > 1.0e-6) {
@@ -120,59 +120,35 @@ void block_calldmrg (
 //  }
     while(T_start >= T_sweep) {
       fcon << setw(2) << N_sweep << setw(5) << M_state << " " << T_start << " " << T_start << endl;
-      N_sweep += 2;
+      N_sweep += 4;
       T_start /= 10;
     }
     fcon << setw(2) << N_sweep << setw(5) << M_state << " " << T_sweep/10 << " 0.0" << endl;
+    if(Restart != 1) {
+      N_sweep += 8;
+      fcon << setw(2) << N_sweep << setw(5) << M_state << " " << T_sweep/10 << " 0.0" << endl;
+    }
     fcon << "end" << endl;
-    fcon << "maxiter 100" << endl;
-
-    fcon << "sweep_tol " << T_sweep << endl;
-
-    switch (Restart) {
-      // No restart
-      case 0:
-        // FIXME: not sure whether this is the best choice
-        //        in practice, i found that guess calc. often fails for high-spin state with symmetry
-//      if(M_s > 2 && symlab != "c1 ") {
-//        // use wilson guess to avoid the bug for the time
-//        // since this makes slower convergence, perform 4 extra sweeps w/ twodot
-//        N_sweep += 4;
-//        fcon << "warmup wilson" << endl;
-//      }
-//      else {
-          fcon << "warmup local_3site" << endl;
-//      }
-        break;
-
-      // Restart from onedot
-      case 1:
-        // FIXME:
-        // when using restart for N_roots = 1, energy oscillation occurs somehow...
-        // it might be a bug for restart at restoring previous state info?
-        // fullrestart with SA-DMRG and onedot fails
-        if(N_roots == 1)
-          fcon << "fullrestart" << endl;
-        else
-          fcon << "restart" << endl;
-        fcon << "reset_iter" << endl;
-        break;
 
-      // Full-Restart
-      case 2:
+    if(Restart == 0) {
+      fcon << "warmup local_3site" << endl;
+    }
+    else {
+      if(Restart == 1 && N_roots > 1)
+        fcon << "restart" << endl;
+      else
         fcon << "fullrestart" << endl;
-        fcon << "reset_iter" << endl;
-        break;
-
-      default:
-        abort();
+      fcon << "reset_iter" << endl;
     }
 
     if(Restart != 1)
-      fcon << "twodot_to_onedot " << N_sweep+4 << endl;
+      fcon << "twodot_to_onedot " << N_sweep << endl;
     else
       fcon << "onedot" << endl;
 
+    fcon << "maxiter " << N_sweep+20 << endl;
+    fcon << "sweep_tol " << T_sweep << endl;
+
     switch (N_pdm) {
       case 1:
         fcon << "onepdm" << endl;