split force_stress_lcao.cpp (4/4): extract calStressPwPart + forceSymmetry to force_stress_lcao_utility.cpp; base .cpp now is a thin header-forward file (31 lines includes only). Total across 5 files ~1098 lines (original 1080).

Author: abacus_fixer

source/source_lcao/CMakeLists.txt

@@ -38,6 +38,7 @@ if(ENABLE_LCAO)
         force_stress_lcao_driver.cpp
         force_stress_lcao_pw.cpp
         force_stress_lcao_integral.cpp
+        force_stress_lcao_utility.cpp
         force_lcao_gamma.cpp
         force_lcao_k.cpp
         stress_tools.cpp

source/source_lcao/force_stress_lcao.cpp

@@ -29,76 +29,3 @@
 #include "source_lcao/module_operator_lcao/td_pot_hybrid.h"
 #include "source_lcao/pulay_fs.h"
 #include "source_lcao/module_rt/force_rt_overlap.h"
-
-
-// vlocal, hartree, ewald, core correction, exchange-correlation terms in stress
-template <typename T>
-void Force_Stress_LCAO<T>::calStressPwPart(UnitCell& ucell,
-                                           ModuleBase::matrix& sigmadvl,
-                                           ModuleBase::matrix& sigmahar,
-                                           ModuleBase::matrix& sigmaewa,
-                                           ModuleBase::matrix& sigmacc,
-                                           ModuleBase::matrix& sigmaxc,
-                                           const double& etxc,
-                                           const Charge* const chr,
-                                           ModulePW::PW_Basis* rhopw,
-                                           const pseudopot_cell_vl& locpp,
-                                           const Structure_Factor& sf)
-{
-    ModuleBase::TITLE("Force_Stress_LCAO", "calStressPwPart");
-
-    // local pseudopotential stress:
-    sc_pw.stress_loc(ucell, sigmadvl, rhopw, locpp.vloc, &sf, 0, chr);
-
-    // hartree term
-    sc_pw.stress_har(ucell, sigmahar, rhopw, 0, chr);
-
-    // ewald stress: use plane wave only.
-    sc_pw.stress_ewa(ucell, sigmaewa, rhopw, 0); // remain problem
-
-    // stress due to core correlation.
-    sc_pw.stress_cc(sigmacc, rhopw, ucell, &sf, 0, locpp.numeric, chr);
-
-    // stress due to self-consistent charge.
-    for (int i = 0; i < 3; i++)
-    {
-        sigmaxc(i, i) = -etxc / ucell.omega;
-    }
-    // Exchange-correlation for PBE
-    sc_pw.stress_gga(ucell, sigmaxc, rhopw, chr);
-
-    return;
-}
-
-#include "source_base/mathzone.h"
-// do symmetry for total force
-template <typename T>
-void Force_Stress_LCAO<T>::forceSymmetry(const UnitCell& ucell, ModuleBase::matrix& fcs, ModuleSymmetry::Symmetry* symm)
-{
-    double d1, d2, d3;
-    for (int iat = 0; iat < ucell.nat; iat++)
-    {
-        ModuleBase::Mathzone::Cartesian_to_Direct(fcs(iat, 0), fcs(iat, 1), fcs(iat, 2),
-          ucell.a1.x, ucell.a1.y, ucell.a1.z, ucell.a2.x, ucell.a2.y, ucell.a2.z,
-          ucell.a3.x, ucell.a3.y, ucell.a3.z, d1, d2, d3);
-
-        fcs(iat, 0) = d1;
-        fcs(iat, 1) = d2;
-        fcs(iat, 2) = d3;
-    }
-    symm->symmetrize_vec3_nat(fcs.c);
-    for (int iat = 0; iat < ucell.nat; iat++)
-    {
-        ModuleBase::Mathzone::Direct_to_Cartesian(fcs(iat, 0), fcs(iat, 1), fcs(iat, 2),
-          ucell.a1.x, ucell.a1.y, ucell.a1.z, ucell.a2.x, ucell.a2.y, ucell.a2.z,
-          ucell.a3.x, ucell.a3.y, ucell.a3.z, d1, d2, d3);
-
-        fcs(iat, 0) = d1;
-        fcs(iat, 1) = d2;
-        fcs(iat, 2) = d3;
-    }
-    return;
-}
-
-template class Force_Stress_LCAO<double>;
-template class Force_Stress_LCAO<std::complex<double>>;

source/source_lcao/force_stress_lcao_utility.cpp

@@ -0,0 +1,104 @@
+#include "force_stress_lcao.h"
+
+#include "source_base/parallel_reduce.h"
+#include "source_lcao/module_dftu/dftu_lcao.h" //Quxin add for DFT+U on 20201029
+#include "source_lcao/module_dftu/dftu_force.h"
+#include "source_io/module_output/output_log.h"
+#include "source_io/module_parameter/parameter.h"
+// new
+#include "source_base/timer.h"
+#include "source_base/tool_quit.h"
+#include "source_cell/module_neighbor/sltk_grid_driver.h"
+#include "source_estate/elecstate_lcao.h"
+#include "source_estate/module_pot/h_tddft_pw.h"       // Taoni add 2025-02-20
+#include "source_estate/module_pot/efield.h"           // liuyu add 2022-05-18
+#include "source_estate/module_pot/gatefield.h"        // liuyu add 2022-09-13
+#include "source_hamilt/module_surchem/surchem.h" //sunml add 2022-08-10
+#include "source_hamilt/module_vdw/vdw.h"
+#include "source_io/module_parameter/parameter.h"
+#ifdef __MLALGO
+#include "source_lcao/module_deepks/lcao_deepks.h"    //caoyu add for deepks 2021-06-03
+#include "source_lcao/module_deepks/lcao_deepks_io.h" // mohan add 2024-07-22
+#include "source_lcao/module_deepks/deepks_force.h"
+#endif
+#include "source_lcao/module_dftu/dftu_lcao_op.h"
+#include "source_lcao/module_operator_lcao/dspin_lcao.h"
+#include "source_lcao/module_operator_lcao/nonlocal.h"
+#include "source_lcao/module_operator_lcao/ekinetic.h"
+#include "source_lcao/module_operator_lcao/overlap.h"
+#include "source_lcao/module_operator_lcao/td_pot_hybrid.h"
+#include "source_lcao/pulay_fs.h"
+#include "source_lcao/module_rt/force_rt_overlap.h"
+
+
+// vlocal, hartree, ewald, core correction, exchange-correlation terms in stress
+template <typename T>
+void Force_Stress_LCAO<T>::calStressPwPart(UnitCell& ucell,
+                                           ModuleBase::matrix& sigmadvl,
+                                           ModuleBase::matrix& sigmahar,
+                                           ModuleBase::matrix& sigmaewa,
+                                           ModuleBase::matrix& sigmacc,
+                                           ModuleBase::matrix& sigmaxc,
+                                           const double& etxc,
+                                           const Charge* const chr,
+                                           ModulePW::PW_Basis* rhopw,
+                                           const pseudopot_cell_vl& locpp,
+                                           const Structure_Factor& sf)
+{
+    ModuleBase::TITLE("Force_Stress_LCAO", "calStressPwPart");
+
+    // local pseudopotential stress:
+    sc_pw.stress_loc(ucell, sigmadvl, rhopw, locpp.vloc, &sf, 0, chr);
+
+    // hartree term
+    sc_pw.stress_har(ucell, sigmahar, rhopw, 0, chr);
+
+    // ewald stress: use plane wave only.
+    sc_pw.stress_ewa(ucell, sigmaewa, rhopw, 0); // remain problem
+
+    // stress due to core correlation.
+    sc_pw.stress_cc(sigmacc, rhopw, ucell, &sf, 0, locpp.numeric, chr);
+
+    // stress due to self-consistent charge.
+    for (int i = 0; i < 3; i++)
+    {
+        sigmaxc(i, i) = -etxc / ucell.omega;
+    }
+    // Exchange-correlation for PBE
+    sc_pw.stress_gga(ucell, sigmaxc, rhopw, chr);
+
+    return;
+}
+
+#include "source_base/mathzone.h"
+// do symmetry for total force
+template <typename T>
+void Force_Stress_LCAO<T>::forceSymmetry(const UnitCell& ucell, ModuleBase::matrix& fcs, ModuleSymmetry::Symmetry* symm)
+{
+    double d1, d2, d3;
+    for (int iat = 0; iat < ucell.nat; iat++)
+    {
+        ModuleBase::Mathzone::Cartesian_to_Direct(fcs(iat, 0), fcs(iat, 1), fcs(iat, 2),
+          ucell.a1.x, ucell.a1.y, ucell.a1.z, ucell.a2.x, ucell.a2.y, ucell.a2.z,
+          ucell.a3.x, ucell.a3.y, ucell.a3.z, d1, d2, d3);
+
+        fcs(iat, 0) = d1;
+        fcs(iat, 1) = d2;
+        fcs(iat, 2) = d3;
+    }
+    symm->symmetrize_vec3_nat(fcs.c);
+    for (int iat = 0; iat < ucell.nat; iat++)
+    {
+        ModuleBase::Mathzone::Direct_to_Cartesian(fcs(iat, 0), fcs(iat, 1), fcs(iat, 2),
+          ucell.a1.x, ucell.a1.y, ucell.a1.z, ucell.a2.x, ucell.a2.y, ucell.a2.z,
+          ucell.a3.x, ucell.a3.y, ucell.a3.z, d1, d2, d3);
+
+        fcs(iat, 0) = d1;
+        fcs(iat, 1) = d2;
+        fcs(iat, 2) = d3;
+    }
+    return;
+}
+
+template class Force_Stress_LCAO<double>;
+template class Force_Stress_LCAO<std::complex<double>>;