From 897ad79fc4e0d0cdc1fd809df5615cf4b5b7d2a6 Mon Sep 17 00:00:00 2001 From: Sambit Das Date: Thu, 5 Sep 2019 23:48:00 -0400 Subject: [PATCH] modified ctest output due to full mass matrix approach changes. disables full mass matrix approach for all-electron problems. --- .../real/aluminumSingleAtom_02_b.output | 4 ++-- .../real/hcpMgPrim_01_n.mpirun=16.output | 6 +++--- .../real/hcpMgPrim_01_o.mpirun=16.output | 6 +++--- .../real/hcpMgPrim_01_p.mpirun=8.output | 6 +++--- .../real/hcpMgPrim_01_q.mpirun=8.output | 6 +++--- .../real/hcpMgPrim_01_r.mpirun=8.output | 6 +++--- .../real/hcpMgPrim_01_s.mpirun=5.output | 12 ++++++------ .../real/nitrogenMolecule_03_k.mpirun=10.output | 2 +- utils/dftParameters.cc | 6 ++++++ 9 files changed, 30 insertions(+), 24 deletions(-) diff --git a/tests/dft/pseudopotential/real/aluminumSingleAtom_02_b.output b/tests/dft/pseudopotential/real/aluminumSingleAtom_02_b.output index e0cf4067c..40df64cf8 100644 --- 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 index eccad9ebc..632d6cb8d 100644 --- 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 index eccad9ebc..632d6cb8d 100644 --- 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 index eccad9ebc..d610f01ff 100644 --- 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 index fa023f92d..9e9be2f4b 100644 --- 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 index eccad9ebc..d610f01ff 100644 --- 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 index 2dc41df59..8ae1c1c36 100644 --- 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 index 25608355f..70704becf 100644 --- 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 index f1e021338..71db36694 100644 --- 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;