test files

tests/ROM/test_rom_poisson/carbyne.cfg

@@ -0,0 +1,63 @@
+verbosity=2
+xcFunctional=PBE
+FDtype=4th
+[Mesh]
+nx= 96
+ny= 96
+nz= 192
+[Domain]
+ox= -10.
+oy= -10.
+oz= -20.
+lx= 20.
+ly= 20.
+lz= 40.
+[Poisson]
+FDtype=4th
+#max_steps_initial=99
+#max_steps=99
+[Potentials]
+pseudopotential=pseudo.H_ONCV_PBE_SG15
+pseudopotential=pseudo.C_ONCV_PBE_SG15
+[Run]
+#type=QUENCH
+type=MD
+[Quench]
+#solver=PR
+max_steps=300
+atol=1.e-8
+[MD]
+num_steps=3000
+dt=40.
+print_interval=1
+[Orbitals]
+initial_type=Fourier
+nempty=10
+temperature=300.
+[ProjectedMatrices]
+solver=exact
+[DensityMatrix]
+solver=MVP
+nb_inner_it=1
+
+[Thermostat]
+type=Langevin
+temperature=300.
+relax_time=1000.
+
+[Restart]
+#input_filename=init_cond_144proc
+#input_level=4
+output_level=4
+interval=1
+
+[ROM]
+stage=test_poisson
+
+[ROM.offline]
+restart_filefmt=case-300K/snapshot%05d
+restart_min_idx=800
+restart_max_idx=1999
+basis_file=basis_300K_2/test_300K
+variable=potential
+

tests/ROM/test_rom_poisson/carbyne.in

@@ -0,0 +1,14 @@
+H00 1  -0.0000   -0.0000   15.2674
+C01 2  -0.0000    0.0000   13.2519
+C02 2  -0.0000    0.0000   10.9495
+C03 2  -0.0000   -0.0000    8.4221
+C04 2   0.0000    0.0000    6.0897
+C05 2  -0.0000    0.0000    3.5892
+C06 2  -0.0000   -0.0000    1.2470
+C07 2   0.0000   -0.0000   -1.2469
+C08 2   0.0000   -0.0000   -3.5891
+C09 2  -0.0000   -0.0000   -6.0897
+C10 2  -0.0000    0.0000   -8.4221
+C11 2   0.0000   -0.0000  -10.9495
+C12 2   0.0000    0.0000  -13.2520
+H13 1   0.0000    0.0000  -15.2675