added DeePKS+SOC example (#1866)

deepmodeling · Feb 8, 2023 · 3137f62 · 3137f62
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diff --git a/examples/deepks/README b/examples/deepks/README
@@ -4,7 +4,7 @@
 /
 /*******************************************************************************/
 
-Here are two examples:
+Here are three examples:
 
 1. Generate projectors (a series of bessel functions) for DeePKS. \
 A file named `jle.orb` will be generated which contains the projectors.
@@ -16,3 +16,7 @@ be generated which are for DeePKS training only. The total energy and \
 force will be output in a way as a normal SCF job does. 
 
    - see lcao_H2O
+
+3. A scf calculation with a trained DeePKS model loaded and with SOC effect taken into account. The total energy and bands will be output in a way as a normal SCF+SOC job does. 
+
+   - see lcao_CsPbI3
diff --git a/examples/deepks/lcao_CsPbI3/INPUT b/examples/deepks/lcao_CsPbI3/INPUT
@@ -0,0 +1,32 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix                  abacus
+pseudo_dir              ../../../tests/PP_ORB
+orbital_dir                 ../../../tests/PP_ORB
+calculation             scf
+symmetry                0
+
+#Parameters (2.Iteration)
+ecutwfc                 100
+scf_thr                     1e-7
+scf_nmax                   50
+
+#Parameters (3.Basis)
+basis_type             lcao 
+kspacing               0.1
+
+#Parameters (4.Smearing)
+smearing_method                gaussian
+smearing_sigma                   0.0015
+
+#Parameters (5.Mixing)
+mixing_type             pulay
+mixing_beta             0.4
+
+#Parameters (6.Deepks)
+deepks_scf	1
+deepks_model	model.ptg
+
+#Parameters (7.SOC)
+lspinorb 1
+
diff --git a/examples/deepks/lcao_CsPbI3/STRU b/examples/deepks/lcao_CsPbI3/STRU
@@ -0,0 +1,41 @@
+ATOMIC_SPECIES
+Cs 1 Cs_ONCV_PBE_FR-1.0.upf upf201
+Pb 1 Pb_ONCV_PBE_FR-1.0.upf upf201
+I 1 I_ONCV_PBE_FR-1.1.upf upf201
+
+NUMERICAL_ORBITAL
+Cs_gga_10au_100Ry_4s2p1d.orb
+Pb_gga_7au_100Ry_2s2p2d1f.orb
+I_gga_7au_100Ry_2s2p2d1f.orb
+
+LATTICE_CONSTANT
+1.88972613
+
+LATTICE_VECTORS
+6.29158773173 -5.96139346257e-13 5.44227741356e-14 #latvec1
+-5.9613934637e-13 6.29158773173 3.04139407466e-15 #latvec2
+5.44227867363e-14 3.04121878165e-15 6.29158773173 #latvec3
+
+ATOMIC_POSITIONS
+Direct
+
+Cs #label
+0 #magnetism
+1 #number of atoms
+0.5  0.5  0.5  
+
+Pb #label
+0 #magnetism
+1 #number of atoms
+1  1  1  
+
+I #label
+0 #magnetism
+3 #number of atoms
+8.33458276035e-15  1.4825841766e-15  0.5  
+9.23733447273e-15  0.5  1.84769927088e-14 
+0.5  1  1  
+
+NUMERICAL_DESCRIPTOR
+jle.orb
+
diff --git a/examples/deepks/lcao_CsPbI3/jle.orb b/examples/deepks/lcao_CsPbI3/jle.orb
diff --git a/examples/deepks/lcao_CsPbI3/model.ptg b/examples/deepks/lcao_CsPbI3/model.ptg
diff --git a/examples/deepks/lcao_CsPbI3/run.sh b/examples/deepks/lcao_CsPbI3/run.sh
@@ -0,0 +1,7 @@
+#!/bin/bash
+
+ABACUS_PATH=$(awk -F "=" '$1=="ABACUS_PATH"{print $2}' ../../SETENV)
+ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../SETENV)
+ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV)
+
+OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output
diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_io.cpp b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_io.cpp
@@ -201,7 +201,7 @@ void LCAO_Deepks::save_npy_o(const ModuleBase::matrix &bandgap, const std::strin
         }
     }
 
-    npy::SaveArrayAsNumpy(o_file, false, 1, oshape, npy_o);
+    npy::SaveArrayAsNumpy(o_file, false, 2, oshape, npy_o);
     return;
 }
 

diff --git a/tests/PP_ORB/Cs_ONCV_PBE_FR-1.0.upf b/tests/PP_ORB/Cs_ONCV_PBE_FR-1.0.upf
diff --git a/tests/PP_ORB/Cs_gga_10au_100Ry_4s2p1d.orb b/tests/PP_ORB/Cs_gga_10au_100Ry_4s2p1d.orb
diff --git a/tests/PP_ORB/I_ONCV_PBE_FR-1.1.upf b/tests/PP_ORB/I_ONCV_PBE_FR-1.1.upf
diff --git a/tests/PP_ORB/I_gga_7au_100Ry_2s2p2d1f.orb b/tests/PP_ORB/I_gga_7au_100Ry_2s2p2d1f.orb