Merge branch 'develop' into ucell18

Author: A-006

docs/advanced/input_files/input-main.md

@@ -2060,7 +2060,7 @@ Warning: this function is not robust enough for the current version. Please try
 - **Type**: int
 - **Availability**: numerical atomic orbital basis
 - **Description**: Include V_delta label for DeePKS training. When `deepks_out_labels` is true and `deepks_v_delta` > 0, ABACUS will output h_base.npy, v_delta.npy and h_tot.npy(h_tot=h_base+v_delta). 
-  Meanwhile, when `deepks_v_delta` equals 1, ABACUS will also output v_delta_precalc.npy, which is used to calculate V_delta during DeePKS training. However, when the number of atoms grows, the size of v_delta_precalc.npy will be very large. In this case, it's recommended to set `deepks_v_delta` as 2, and ABACUS will output psialpha.npy and grad_evdm.npy but not v_delta_precalc.npy. These two files are small and can be used to calculate v_delta_precalc in the procedure of training DeePKS.
+  Meanwhile, when `deepks_v_delta` equals 1, ABACUS will also output v_delta_precalc.npy, which is used to calculate V_delta during DeePKS training. However, when the number of atoms grows, the size of v_delta_precalc.npy will be very large. In this case, it's recommended to set `deepks_v_delta` as 2, and ABACUS will output phialpha.npy and grad_evdm.npy but not v_delta_precalc.npy. These two files are small and can be used to calculate v_delta_precalc in the procedure of training DeePKS.
 - **Default**: 0
 
 ### deepks_out_unittest
@@ -2446,10 +2446,11 @@ These variables are relevant when using hybrid functionals.
 ### exx_ccp_rmesh_times
 
 - **Type**: Real
-- **Description**: This parameter determines how many times larger the radial mesh required for calculating Columb potential is to that of atomic orbitals. For HSE, setting it to 1 is enough. But for PBE0, a much larger number must be used.
+- **Description**: This parameter determines how many times larger the radial mesh required for calculating Columb potential is to that of atomic orbitals. The value should be at least 1. Reducing this value can effectively increase the speed of self-consistent calculations using hybrid functionals.
 - **Default**:
-  - 1.5: if *[dft_functional](#dft_functional)==hse*
-  - 5: else
+  - 5: if *[dft_functional](#dft_functional)==hf/pbe0/scan0/muller/power/wp22*
+  - 1.5: if *[dft_functional](#dft_functional)==hse/cwp22*
+  - 1: else
 
 ### exx_distribute_type
 
@@ -2488,6 +2489,7 @@ These variables are relevant when using hybrid functionals.
 - **Description**:
   - True: Enforce LibRI to use `double` data type.
   - False: Enforce LibRI to use `complex` data type.
+  Setting it to True can effectively improve the speed of self-consistent calculations with hybrid functionals.
 - **Default**: depends on the [gamma_only](#gamma_only) option
   - True: if gamma_only
   - False: else

examples/lr-tddft/lcao_H2O/INPUT

@@ -6,6 +6,7 @@ orbital_dir                 ../../../tests/PP_ORB
 calculation             scf
 nbands                23
 symmetry               	-1
+nspin                   2 
 
 #Parameters (2.Iteration)
 ecutwfc                  60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1]
@@ -30,6 +31,7 @@ xc_kernel lda
 lr_solver dav
 lr_thr 1e-2
 pw_diag_ndim 2
+# lr_unrestricted 1  ### use this to do TDUKS calculation for closeshell systems (openshell system will force TDUKS)
 
 esolver_type ks-lr
 out_alllog	1
@@ -39,6 +41,7 @@ out_alllog	1
 nvirt 19
 abs_wavelen_range  40 180
 abs_broadening 0.01
+abs_gauge length
 
 ### [1] Energy cutoff determines the quality of numerical quadratures in your calculations.
 ###     So it is strongly recommended to test whether your result (such as converged SCF energies) is

examples/lr-tddft/lcao_Si2/INPUT

@@ -5,7 +5,8 @@ pseudo_dir              ../../../tests/PP_ORB
 orbital_dir                 ../../../tests/PP_ORB
 calculation             scf
 nbands                23
-symmetry               	0
+symmetry               	-1
+nspin                    2
 
 #Parameters (2.Iteration)
 ecutwfc                  60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1]
@@ -37,6 +38,8 @@ out_alllog	1
 
 nvirt 19
 abs_wavelen_range  100 175
+abs_broadening 0.01 # in Ry
+abs_gauge velocity ### velocity gauge is recommended for periodic systems
 
 
 ### [1] Energy cutoff determines the quality of numerical quadratures in your calculations.

source/Makefile.Objects

@@ -190,13 +190,12 @@ OBJS_CELL=atom_pseudo.o\
     update_cell.o\
 
 OBJS_DEEPKS=LCAO_deepks.o\
-        deepks_fgamma.o\
-        deepks_fk.o\
+        deepks_force.o\
         LCAO_deepks_odelta.o\
         LCAO_deepks_io.o\
         LCAO_deepks_mpi.o\
         LCAO_deepks_pdm.o\
-        LCAO_deepks_psialpha.o\
+        LCAO_deepks_phialpha.o\
         LCAO_deepks_torch.o\
         LCAO_deepks_vdelta.o\
         deepks_hmat.o\
@@ -369,7 +368,6 @@ OBJS_MD=fire.o\
 
 OBJS_NEIGHBOR=sltk_atom.o\
     sltk_atom_arrange.o\
-    sltk_atom_input.o\
     sltk_grid.o\
     sltk_grid_driver.o\
 
@@ -733,6 +731,7 @@ OBJS_TENSOR=tensor.o\
     xc_kernel.o\
     pot_hxc_lrtd.o\
     lr_spectrum.o\
+    lr_spectrum_velocity.o\
     hamilt_casida.o\
     esolver_lrtd_lcao.o\
 

source/module_basis/module_nao/two_center_bundle.h

@@ -12,6 +12,7 @@ class TwoCenterBundle
   public:
     TwoCenterBundle() = default;
     ~TwoCenterBundle() = default;
+    TwoCenterBundle& operator=(TwoCenterBundle&&) = default;
 
     // NOTE: some variables might be set only on RANK-0
     void build_orb(int ntype, const std::string* file_orb0);

source/module_cell/module_neighbor/CMakeLists.txt

@@ -3,7 +3,6 @@ add_library(
     OBJECT
     sltk_atom.cpp
     sltk_atom_arrange.cpp
-    sltk_atom_input.cpp
     sltk_grid.cpp
     sltk_grid_driver.cpp
 )

source/module_cell/module_neighbor/sltk_atom.cpp

@@ -4,9 +4,9 @@
 /*** Constructors and destructor ***/
 FAtom::FAtom()
 {
-	d_x = 0.0;	
-	d_y = 0.0;	
-	d_z = 0.0;	
-	type = 0;		
+	x = 0.0;
+	y = 0.0;
+	z = 0.0;
+	type = 0;
 	natom = 0;
 }

source/module_cell/module_neighbor/sltk_atom.h

@@ -10,31 +10,26 @@
 // the type and the index,
 class FAtom
 {
-private:
-	double d_x;
-	double d_y;
-	double d_z;
-	std::vector<FAtom *> adjacent;
+public:
+	double x;
+	double y;
+	double z;
 
 	int type;
 	int natom;
 
 	int cell_x;
 	int cell_y;
 	int cell_z;
-public:
-//==========================================================
-// Default Constructor and deconstructor
-//==========================================================
 
 	FAtom();
 	FAtom(const double& x_in, const double& y_in, const double& z_in, 
 			const int& type_in, const int& natom_in, 
 			const int& cell_x_in, const int& cell_y_in, const int& cell_z_in)
 	{
-		d_x = x_in;
-		d_y = y_in;
-		d_z = z_in;
+		x = x_in;
+		y = y_in;
+		z = z_in;
 		type = type_in;
 		natom = natom_in;
 		cell_x = cell_x_in;
@@ -43,27 +38,7 @@ class FAtom
 	}
 	~FAtom()
 	{
-		adjacent.clear();
-	}
-
-	void addAdjacent(FAtom& atom_in)
-	{
-		adjacent.push_back( &atom_in);
 	}
-	const std::vector<FAtom *>& getAdjacent() const { return adjacent; }
-	void clearAdjacent() { adjacent.clear(); }
-//==========================================================
-// MEMBER FUNCTION :
-// EXPLAIN : get value
-//==========================================================
-	const double& x() const { return d_x; }
-	const double& y() const { return d_y; }
-	const double& z() const { return d_z; }
-	const int& getType() const { return type;}
-	const int& getNatom() const { return natom;}
-	const int& getCellX() const { return cell_x; }
-	const int& getCellY() const { return cell_y; }
-	const int& getCellZ() const { return cell_z; }
 };
 
 #endif