Fix: enable out_mat_r in nscf calculation (#4084)

* Fix: enable out_mat_r in nscf calculation * add test case 207_NO_KP_OH_nscf * fix: out_mat_dh will modify out_mat_r --------- Co-authored-by: dyzheng <zhengdy@bjaisi.com> Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
deepmodeling · May 15, 2024 · cc96be0 · cc96be0
1 parent b5ac150
commit cc96be0
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diff --git a/source/module_esolver/esolver_ks_lcao_elec.cpp b/source/module_esolver/esolver_ks_lcao_elec.cpp
@@ -710,6 +710,9 @@ void ESolver_KS_LCAO<TK, TR>::nscf(void)
         GlobalC::ld.cal_gedm(GlobalC::ucell.nat);
     }
 #endif
+
+    this->create_Output_Mat_Sparse(0).write();
+
     return;
 }
 

diff --git a/tests/integrate/207_NO_KP_OH_nscf/INPUT b/tests/integrate/207_NO_KP_OH_nscf/INPUT
@@ -0,0 +1,37 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix			autotest
+calculation     nscf
+
+nbands			6
+symmetry		0
+pseudo_dir	../../PP_ORB
+orbital_dir	../../PP_ORB
+read_file_dir   ./
+gamma_only      0
+
+#Parameters (2.Iteration)
+ecutwfc			20
+scf_thr				1e-8
+scf_nmax			100
+
+#out_chg      1
+init_chg     file
+out_mat_hs2         1
+out_mat_r           1
+out_mat_t           1
+pw_diag_thr             0.00001
+
+#Parameters (3.Basis)
+basis_type		lcao
+
+#Parameters (4.Smearing)
+smearing_method		gauss
+smearing_sigma			0.002
+
+#Parameters (5.Mixing)
+mixing_type		broyden
+mixing_beta		0.7
+mixing_gg0      1.5
+
+ks_solver       scalapack_gvx
diff --git a/tests/integrate/207_NO_KP_OH_nscf/KPT b/tests/integrate/207_NO_KP_OH_nscf/KPT
@@ -0,0 +1,5 @@
+K_POINTS
+2
+Line
+0.5 0.5 0.5 5
+0.0 0.0 0.0 1
diff --git a/tests/integrate/207_NO_KP_OH_nscf/SPIN1_CHG.cube b/tests/integrate/207_NO_KP_OH_nscf/SPIN1_CHG.cube
diff --git a/tests/integrate/207_NO_KP_OH_nscf/STRU b/tests/integrate/207_NO_KP_OH_nscf/STRU
@@ -0,0 +1,22 @@
+ATOMIC_SPECIES
+Si 14 Si_ONCV_PBE-1.0.upf upf201
+
+NUMERICAL_ORBITAL
+Si_gga_8au_60Ry_2s2p1d.orb
+
+LATTICE_CONSTANT
+10.2  // add lattice constant
+
+LATTICE_VECTORS
+0.5 0.5 0.0
+0.5 0.0 0.5
+0.0 0.5 0.5
+
+ATOMIC_POSITIONS
+Direct 
+
+Si	// Element type	
+0.0	// magnetism
+2	
+0.00 0.00 0.00 1 1 1
+0.25 0.25 0.25 1 1 1
diff --git a/tests/integrate/207_NO_KP_OH_nscf/data-SR-sparse_SPIN0.csr.ref b/tests/integrate/207_NO_KP_OH_nscf/data-SR-sparse_SPIN0.csr.ref
diff --git a/tests/integrate/207_NO_KP_OH_nscf/data-TR-sparse_SPIN0.csr.ref b/tests/integrate/207_NO_KP_OH_nscf/data-TR-sparse_SPIN0.csr.ref
diff --git a/tests/integrate/207_NO_KP_OH_nscf/data-rR-sparse.csr.ref b/tests/integrate/207_NO_KP_OH_nscf/data-rR-sparse.csr.ref
diff --git a/tests/integrate/207_NO_KP_OH_nscf/jd b/tests/integrate/207_NO_KP_OH_nscf/jd
@@ -0,0 +1 @@
+output HR, TR, rR files with nscf calculation
diff --git a/tests/integrate/207_NO_KP_OH_nscf/result.ref b/tests/integrate/207_NO_KP_OH_nscf/result.ref
@@ -0,0 +1,4 @@
+CompareSR_pass 0
+ComparerR_pass 0
+ComparerTR_pass 0
+totaltimeref 1.88
diff --git a/tests/integrate/CASES_CPU.txt b/tests/integrate/CASES_CPU.txt
@@ -147,6 +147,7 @@
 206_NO_PU_chargemixing
 207_NO_KP_OB
 207_NO_KP_OD
+207_NO_KP_OH_nscf
 207_NO_KP_OH
 207_NO_KP_OH2
 207_NO_KP_OHS_SPIN4