Merge branch 'develop' into tests/out-wfc

Author: Cstandardlib

examples/hse/pw_Si2/INPUT

@@ -0,0 +1,32 @@
+INPUT_PARAMETERS
+pseudo_dir              ../../../tests/PP_ORB
+orbital_dir             ../../../tests/PP_ORB
+nbands                  4
+nspin                   1
+calculation             scf
+basis_type              pw
+ks_solver               dav
+ecutwfc                 50
+scf_thr                 1e-9
+scf_nmax                100
+gamma_only              0
+symmetry                -1
+smearing_method         fixed
+mixing_type             broyden
+mixing_beta             0.7
+
+dft_functional          hse
+
+# init_wfc file
+# init_chg file
+
+pseudo_mesh            1
+pseudo_rcut            10
+
+# out_wfc_pw 1
+# out_chg 1
+
+exx_hybrid_alpha        0.25
+
+cal_stress 1
+# cal_force 1

examples/hse/pw_Si2/KPT

@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+3 3 3 0 0 0

examples/hse/pw_Si2/STRU

@@ -0,0 +1,24 @@
+ATOMIC_SPECIES
+Si	1	Si_ONCV_PBE_FR-1.1.upf					#Pseudopotentials are downloaded from http://www.quantum-simulation.org/potentials/sg15_oncv/upf/
+
+NUMERICAL_ORBITAL
+orb_Si.dat
+
+LATTICE_CONSTANT
+1.889766
+
+LATTICE_VECTORS
+0.0	2.708337	2.708337
+2.708337	0.0	2.708337
+2.708337	2.708337	0.0
+
+
+
+ATOMIC_POSITIONS
+Direct
+
+Si
+0
+2
+0.125	0.125	0.125	0 0 0
+0.875	0.875	0.875	0 0 0

examples/spin_polarized/ATOM/INPUT

@@ -26,7 +26,7 @@ basis_type              lcao  # lcao or pw
 gamma_only            1  # 0/1, replace KPT
 
 #Parameters (4.Smearing)
-smearing_method         gau    # mp/gau/fd/fixed, mp for metal gau for semicon
+smearing_method         gauss    # mp/gau/fd/fixed, mp for metal gau for semicon
 smearing_sigma          0.001  # Rydberg, 0.002 for mp 0.001 for gau
 
 #Parameters (5.Mixing)

source/Makefile.Objects

@@ -50,6 +50,7 @@ VPATH=./src_global:\
 ./module_hamilt_pw/hamilt_stodft:\
 ./module_hamilt_pw/hamilt_pwdft/operator_pw:\
 ./module_hamilt_pw/hamilt_pwdft/kernels:\
+./module_hamilt_pw/hamilt_pwdft/module_exx_helper:\
 ./module_hamilt_pw/hamilt_stodft/kernels:\
 ./module_hamilt_lcao/module_hcontainer:\
 ./module_hamilt_lcao/hamilt_lcaodft:\
@@ -295,6 +296,7 @@ OBJS_HAMILT=hamilt_pw.o\
     hamilt_sdft_pw.o\
     operator.o\
     operator_pw.o\
+    op_exx_pw.o\
     ekinetic_pw.o\
     ekinetic_op.o\
     hpsi_norm_op.o\
@@ -306,6 +308,7 @@ OBJS_HAMILT=hamilt_pw.o\
     meta_op.o\
     velocity_pw.o\
     radial_proj.o\
+    exx_helper.o\
 
 OBJS_HAMILT_OF=kedf_tf.o\
     kedf_vw.o\
@@ -671,6 +674,7 @@ OBJS_SRCPW=H_Ewald_pw.o\
     sto_stress_pw.o\
     stress_func_cc.o\
     stress_func_ewa.o\
+    stress_func_exx.o\
     stress_func_gga.o\
     stress_func_mgga.o\
     stress_func_har.o\

source/module_elecstate/elecstate.h

@@ -131,12 +131,8 @@ class ElecState
     bool vnew_exist = false;
     void cal_converged();
     void cal_energies(const int type);
-#ifdef __EXX
-#ifdef __LCAO
     void set_exx(const double& Eexx);
     void set_exx(const std::complex<double>& Eexx);
-#endif //__LCAO
-#endif //__EXX
 
     double get_hartree_energy();
     double get_etot_efield();

source/module_elecstate/elecstate_exx.cpp

@@ -3,8 +3,6 @@
 namespace elecstate
 {
 
-#ifdef __EXX
-#ifdef __LCAO
 /// @brief calculation if converged
 /// @date Peize Lin add 2016-12-03
 void ElecState::set_exx(const double& Eexx)
@@ -17,7 +15,5 @@ void ElecState::set_exx(const double& Eexx)
     }
     return;
 }
-#endif //__LCAO
-#endif //__EXX
 
 }

source/module_elecstate/potentials/potential_new.h

@@ -170,6 +170,12 @@ class Potential : public PotBase
     {
         return this->v_effective_fixed.data();
     }
+    const ModulePW::PW_Basis *get_rho_basis() const
+    {
+        return this->rho_basis_;
+    }
+    // What about adding a function to get the wfc? 
+    // This is useful for the calculation of the exx energy
 
 
     /// @brief get the value of vloc at G=0;

source/module_esolver/CMakeLists.txt

@@ -27,6 +27,8 @@ add_library(
     esolver
     OBJECT
     ${objects}
+        ../module_hamilt_pw/hamilt_pwdft/module_exx_helper/exx_helper.cpp
+        ../module_hamilt_pw/hamilt_pwdft/module_exx_helper/exx_helper.h
 )
 
 if(ENABLE_COVERAGE)

source/module_esolver/esolver_ks.cpp

@@ -2,6 +2,7 @@
 
 #include "module_base/timer.h"
 #include "module_cell/cal_atoms_info.h"
+#include "module_hamilt_general/module_xc/xc_functional.h"
 #include "module_io/cube_io.h"
 #include "module_io/json_output/init_info.h"
 #include "module_io/json_output/output_info.h"
@@ -24,6 +25,8 @@
 #include "module_cell/module_paw/paw_cell.h"
 #endif
 
+#include "esolver_ks_pw.h"
+
 namespace ModuleESolver
 {