modified ctest output due to full mass matrix approach changes. disab…

…les full mass matrix approach for all-electron problems.
ferroteam · Sep 6, 2019 · 897ad79 · 897ad79
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commit 897ad79
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diff --git a/tests/dft/pseudopotential/real/aluminumSingleAtom_02_b.output b/tests/dft/pseudopotential/real/aluminumSingleAtom_02_b.output
@@ -31,9 +31,9 @@ SCF iterations converged to the specified tolerance after: 20 iterations.
 
 Energy computations (Hartree) 
 -------------------
- Total energy: -69.03482853
+ Total energy: -69.05108035
 
 Absolute values of ion forces (Hartree/Bohr)
 --------------------------------------------------------------------------------------------
-AtomId 0: 0.000000,0.000000,0.000000
+AtomId 0: 0.000000,0.000001,0.000001
 --------------------------------------------------------------------------------------------
diff --git a/tests/dft/pseudopotential/real/hcpMgPrim_01_n.mpirun=16.output b/tests/dft/pseudopotential/real/hcpMgPrim_01_n.mpirun=16.output
@@ -33,10 +33,10 @@ SCF iterations converged to the specified tolerance after: 13 iterations.
 
 Energy computations (Hartree) 
 -------------------
- Total energy: -108.57428916
+ Total energy: -108.69851859
 
 Absolute values of ion forces (Hartree/Bohr)
 --------------------------------------------------------------------------------------------
-AtomId 0: 0.000046,0.000027,0.005593
-AtomId 1: 0.005189,0.002996,0.005591
+AtomId 0: 0.000010,0.000001,0.039547
+AtomId 1: 0.005128,0.002965,0.039550
 --------------------------------------------------------------------------------------------
diff --git a/tests/dft/pseudopotential/real/hcpMgPrim_01_o.mpirun=16.output b/tests/dft/pseudopotential/real/hcpMgPrim_01_o.mpirun=16.output
@@ -33,10 +33,10 @@ SCF iterations converged to the specified tolerance after: 13 iterations.
 
 Energy computations (Hartree) 
 -------------------
- Total energy: -108.57428916
+ Total energy: -108.69851859
 
 Absolute values of ion forces (Hartree/Bohr)
 --------------------------------------------------------------------------------------------
-AtomId 0: 0.000046,0.000027,0.005593
-AtomId 1: 0.005189,0.002996,0.005591
+AtomId 0: 0.000010,0.000001,0.039547
+AtomId 1: 0.005128,0.002965,0.039550
 --------------------------------------------------------------------------------------------
diff --git a/tests/dft/pseudopotential/real/hcpMgPrim_01_p.mpirun=8.output b/tests/dft/pseudopotential/real/hcpMgPrim_01_p.mpirun=8.output
@@ -33,10 +33,10 @@ SCF iterations converged to the specified tolerance after: 13 iterations.
 
 Energy computations (Hartree) 
 -------------------
- Total energy: -108.57428916
+ Total energy: -108.69851859
 
 Absolute values of ion forces (Hartree/Bohr)
 --------------------------------------------------------------------------------------------
-AtomId 0: 0.000046,0.000027,0.005593
-AtomId 1: 0.005189,0.002996,0.005591
+AtomId 0: 0.000019,0.000014,0.039547
+AtomId 1: 0.005119,0.002953,0.039550
 --------------------------------------------------------------------------------------------
diff --git a/tests/dft/pseudopotential/real/hcpMgPrim_01_q.mpirun=8.output b/tests/dft/pseudopotential/real/hcpMgPrim_01_q.mpirun=8.output
@@ -33,10 +33,10 @@ SCF iterations converged to the specified tolerance after: 11 iterations.
 
 Energy computations (Hartree) 
 -------------------
- Total energy: -108.58822273
+ Total energy: -108.70960023
 
 Absolute values of ion forces (Hartree/Bohr)
 --------------------------------------------------------------------------------------------
-AtomId 0: 0.000024,0.000014,0.001681
-AtomId 1: 0.005193,0.002998,0.001683
+AtomId 0: 0.000038,0.000043,0.043836
+AtomId 1: 0.005124,0.002939,0.043835
 --------------------------------------------------------------------------------------------
diff --git a/tests/dft/pseudopotential/real/hcpMgPrim_01_r.mpirun=8.output b/tests/dft/pseudopotential/real/hcpMgPrim_01_r.mpirun=8.output
@@ -33,10 +33,10 @@ SCF iterations converged to the specified tolerance after: 13 iterations.
 
 Energy computations (Hartree) 
 -------------------
- Total energy: -108.57428916
+ Total energy: -108.69851859
 
 Absolute values of ion forces (Hartree/Bohr)
 --------------------------------------------------------------------------------------------
-AtomId 0: 0.000046,0.000027,0.005593
-AtomId 1: 0.005189,0.002996,0.005591
+AtomId 0: 0.000019,0.000014,0.039547
+AtomId 1: 0.005119,0.002953,0.039550
 --------------------------------------------------------------------------------------------
diff --git a/tests/dft/pseudopotential/real/hcpMgPrim_01_s.mpirun=5.output b/tests/dft/pseudopotential/real/hcpMgPrim_01_s.mpirun=5.output
@@ -33,20 +33,20 @@ SCF iterations converged to the specified tolerance after: 14 iterations.
 
 Energy computations (Hartree) 
 -------------------
- Total energy: -108.57498649
+ Total energy: -108.69931170
 
 Absolute values of ion forces (Hartree/Bohr)
 --------------------------------------------------------------------------------------------
-AtomId 0: 0.000048,0.000027,0.005601
-AtomId 1: 0.005188,0.002995,0.005599
+AtomId 0: 0.000646,0.000496,0.038900
+AtomId 1: 0.004469,0.002476,0.038903
 --------------------------------------------------------------------------------------------
 
 Energy computations (Hartree) 
 -------------------
- Total energy: -108.50896484
+ Total energy: -108.66957298
 
 Absolute values of ion forces (Hartree/Bohr)
 --------------------------------------------------------------------------------------------
-AtomId 0: 0.000020,0.000012,0.005424
-AtomId 1: 0.016844,0.009723,0.005422
+AtomId 0: 0.000653,0.000499,0.039068
+AtomId 1: 0.017538,0.010226,0.039071
 --------------------------------------------------------------------------------------------
diff --git a/tests/dft/pseudopotential/real/nitrogenMolecule_03_k.mpirun=10.output b/tests/dft/pseudopotential/real/nitrogenMolecule_03_k.mpirun=10.output
@@ -31,4 +31,4 @@ SCF iterations converged to the specified tolerance after: 13 iterations.
 
 Energy computations (Hartree) 
 -------------------
- Total energy: -19.834557
+ Total energy: -19.835430
diff --git a/utils/dftParameters.cc b/utils/dftParameters.cc
@@ -778,6 +778,12 @@ namespace dftParameters
  dftParameters::rrGEPFullMassMatrix=false;
 #endif
 
+ if (!dftParameters::isPseudopotential)
+ {
+ dftParameters::rrGEP=false;
+ dftParameters::rrGEPFullMassMatrix=false;
+ }
+
 #ifdef DFTFE_WITH_ELPA
  if (!dftParameters::reproducible_output)
  dftParameters::useELPA=true;