Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop

into ultrasoft
YuLiu98 · Oct 23, 2023 · 68b7e17 · 68b7e17
2 parents c56ce61 + 086e82a
commit 68b7e17
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diff --git a/.github/workflows/dynamic.yml b/.github/workflows/dynamic.yml
@@ -2,7 +2,7 @@ name: Dynamic Analysis
 
 on:
   schedule:
-    - cron: '0 20 * * *'
+    - cron: '0 16 * * 0'
   workflow_dispatch:
 
 jobs:
@@ -16,8 +16,8 @@ jobs:
         uses: actions/checkout@v4
       - name: Building
         run: |
-          cmake -B build -DENABLE_ASAN=1 -DBUILD_TESTING=ON -DENABLE_DEEPKS=1 -DENABLE_LIBXC=1
-          cmake --build build -j16
+          cmake -B build -DENABLE_ASAN=1 -DENABLE_DEEPKS=1 -DENABLE_LIBXC=1
+          cmake --build build -j8
           cmake --install build
       - name: Testing
         run: |

diff --git a/Dockerfile.gnu b/Dockerfile.gnu
@@ -2,7 +2,7 @@ FROM ubuntu:22.04
 RUN apt update && apt install -y --no-install-recommends \
     libopenblas-openmp-dev liblapack-dev libscalapack-mpi-dev libelpa-dev libfftw3-dev libcereal-dev \
     libxc-dev libgtest-dev libgmock-dev python3-numpy \
-    bc cmake git g++ make bc time sudo unzip vim wget gfortran libmpich-dev mpich
+    bc cmake git g++ make bc time sudo unzip vim wget gfortran
 
 ENV GIT_SSL_NO_VERIFY=true TERM=xterm-256color \
     OMPI_ALLOW_RUN_AS_ROOT=1 OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 OMPI_MCA_btl_vader_single_copy_mechanism=none
@@ -19,8 +19,6 @@ ENV CMAKE_PREFIX_PATH=/opt/libtorch/share/cmake
 
 ADD https://api.github.com/repos/deepmodeling/abacus-develop/git/refs/heads/develop /dev/null
 
-ENV CMAKE_Fortran_COMPILER=/usr/bin/mpifort
-
 RUN git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \
     cd abacus-develop && \
     cmake -B build -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON && \

diff --git a/docs/advanced/elec_properties/Mulliken.md b/docs/advanced/elec_properties/Mulliken.md
@@ -15,20 +15,20 @@ s                        0                       1.2553358
 s                        1                    -0.030782972
   sum over m                                  -0.030782972
   sum over m+zeta                                1.2245529
+pz                        0                      0.85945806
 px                        0                      0.85945806
 py                        0                      0.85945806
-pz                        0                      0.85945806
   sum over m                                     2.5783742
+pz                        1                    0.0065801228
 px                        1                    0.0065801228
 py                        1                    0.0065801228
-pz                        1                    0.0065801228
   sum over m                                   0.019740368
   sum over m+zeta                                2.5981145
-d3z^2-r^2                        0                       0.0189287
-dxy                        0                     0.046491729
+dz^2                        0                       0.0189287
 dxz                        0                     0.046491729
-dx^2-y^2                        0                       0.0189287
 dyz                        0                     0.046491729
+dx^2-y^2                        0                       0.0189287
+dxy                        0                     0.046491729
   sum over m                                    0.17733259
   sum over m+zeta                               0.17733259
 Total Charge on atom:  Si                   4

diff --git a/source/Makefile.Objects b/source/Makefile.Objects
@@ -530,7 +530,6 @@ OBJS_SRCPW=H_Ewald_pw.o\
     stress_func_kin.o\
     stress_func_loc.o\
     stress_func_nl.o\
-    stress_func_print.o\
     stress_pw.o\
     of_stress_pw.o\
     symmetry_rho.o\

diff --git a/source/module_base/name_angular.h b/source/module_base/name_angular.h
@@ -6,9 +6,9 @@ namespace ModuleBase
 	const std::string Name_Angular[5][11] =
 	{
     	{"s"},
-    	{"px", "py", "pz"},
-    	{"d3z^2-r^2", "dxy", "dxz", "dx^2-y^2", "dyz"},
-    	{"f5z^2-3r^2", "f5xz^2-xr^2", "f5yz^2-yr^2", "fzx^2-zy^2", "fxyz", "fx^3-3*xy^2", "f3yx^2-y^3"},
+    	{"pz", "px", "py"},
+    	{"dz^2", "dxz", "dyz", "dx^2-y^2", "dxy"},
+    	{"fz^3", "fxz^2", "fyz^2", "fzx^2-zy^2", "fxyz", "fx^3-3*xy^2", "f3yx^2-y^3"},
     	{"g1", "g2", "g3", "g4", "g5", "g6", "g7", "g8", "g9"}
 	};          // name of atomic orbital    jiyy add 2022-05-10
 }

diff --git a/source/module_esolver/esolver_dp.cpp b/source/module_esolver/esolver_dp.cpp
@@ -20,12 +20,14 @@
 
 #include "module_base/parallel_common.h"
 #include "module_base/timer.h"
+#include "module_io/output_log.h"
 
 namespace ModuleESolver
 {
 
     void ESolver_DP::Init(Input& inp, UnitCell& ucell)
     {
+        ucell_ = &ucell;
         dp_potential = 0;
         dp_force.create(ucell.nat, 3);
         dp_virial.create(3, 3);
@@ -128,11 +130,13 @@ namespace ModuleESolver
     void ESolver_DP::cal_Force(ModuleBase::matrix& force)
     {
         force = dp_force;
+        ModuleIO::print_force(GlobalV::ofs_running, *ucell_, "   TOTAL-FORCE (eV/Angstrom)", force, false);
     }
 
     void ESolver_DP::cal_Stress(ModuleBase::matrix& stress)
     {
         stress = dp_virial;
+        ModuleIO::print_stress("TOTAL-STRESS", stress, true, false);
     }
 
     void ESolver_DP::postprocess()

diff --git a/source/module_esolver/esolver_dp.h b/source/module_esolver/esolver_dp.h
@@ -115,6 +115,7 @@ class ESolver_DP : public ESolver
     double dp_potential;          ///< the computed potential energy
     ModuleBase::matrix dp_force;  ///< the computed atomic forces
     ModuleBase::matrix dp_virial; ///< the computed lattice virials
+    UnitCell* ucell_;             ///< pointer to the unitcell information
 };
 
 } // namespace ModuleESolver

diff --git a/source/module_esolver/esolver_ks_lcao_tmpfunc.cpp b/source/module_esolver/esolver_ks_lcao_tmpfunc.cpp
@@ -1,6 +1,9 @@
 #include "esolver_ks_lcao.h"
 #include "module_hamilt_lcao/module_dftu/dftu.h"
+#ifdef __DEEPKS
 #include "module_hamilt_lcao/module_deepks/LCAO_deepks.h"
+#include "module_hamilt_pw/hamilt_pwdft/global.h"
+#endif
 namespace ModuleESolver
 {
     template <>

diff --git a/source/module_esolver/esolver_lj.cpp b/source/module_esolver/esolver_lj.cpp
@@ -2,12 +2,14 @@
 
 #include "module_cell/module_neighbor/sltk_atom_arrange.h"
 #include "module_cell/module_neighbor/sltk_grid_driver.h"
+#include "module_io/output_log.h"
 
 namespace ModuleESolver
 {
 
     void ESolver_LJ::Init(Input& inp, UnitCell& ucell)
     {
+        ucell_ = &ucell;
         lj_potential = 0;
         lj_force.create(ucell.nat, 3);
         lj_virial.create(3, 3);
@@ -99,11 +101,13 @@ namespace ModuleESolver
     void ESolver_LJ::cal_Force(ModuleBase::matrix& force)
     {
         force = lj_force;
+        ModuleIO::print_force(GlobalV::ofs_running, *ucell_, "   TOTAL-FORCE (eV/Angstrom)", force, false);
     }
 
     void ESolver_LJ::cal_Stress(ModuleBase::matrix& stress)
     {
         stress = lj_virial;
+        ModuleIO::print_stress("TOTAL-STRESS", stress, true, false);
     }
 
     void ESolver_LJ::postprocess()

diff --git a/source/module_esolver/esolver_lj.h b/source/module_esolver/esolver_lj.h
@@ -21,7 +21,7 @@ namespace ModuleESolver
         void cal_Stress(ModuleBase::matrix& stress) override;
         void postprocess() override;
 
-
+      private:
         double LJ_energy(const double d);
         ModuleBase::Vector3<double> LJ_force(const double d,
             const ModuleBase::Vector3<double> dr);
@@ -35,6 +35,7 @@ namespace ModuleESolver
         double lj_potential;
         ModuleBase::matrix lj_force;
         ModuleBase::matrix lj_virial;
+        UnitCell* ucell_; ///< pointer to the unitcell information
         //---------------------------------------------------
     };
 }

diff --git a/source/module_esolver/test/esolver_dp_test.cpp b/source/module_esolver/test/esolver_dp_test.cpp
@@ -18,6 +18,19 @@
  *   - ESolver_DP::postprocess()
  *   - ESolver_DP::type_map()
  */
+namespace ModuleIO
+{
+void print_force(std::ofstream& ofs_running,
+                 const UnitCell& cell,
+                 const std::string& name,
+                 const ModuleBase::matrix& force,
+                 bool ry = true)
+{
+}
+void print_stress(const std::string& name, const ModuleBase::matrix& scs, const bool screen, const bool ry)
+{
+}
+} // namespace ModuleIO
 
 class ESolverDPTest : public ::testing::Test
 {