Reconstruct the LCAO codes for the parameter 'PARAM.inp.out_interval', enable a unified control of output information every few ionic steps. (#6272)

* begin changing the output file names of out_mat_hs

* update output vxc an output tk

* Fix example 006_NO_GO_OH in 02_NAO_Gamma

* fix a bug

* fix 17_NO_KP_OH example in 03_NAO_multik

* partly update the 19_NO_KP_OH_nscf exxample and related codes

* partly update 20_NO_KP_OHS_S4

* fix the example 20_NO_KP_OHS_S4

* print out the information for H(R), S(R), H(k) and S(k)

* update 08_EXX examples

* update output filenames related to dH, dS, rR

* update documents

* add ctrl_output_lcao.h and ctrl_output_lcao.cpp files

* update ctrl_output_lcao function

* add more function in ctrl_output_lcao

* update ctrl_output_lcao

* update the output_mat_sparse function

* update p_hamilt class without the Device parameter

* add back functions in ctrl_output_lcao

* add back berry phase in ctrl_output_lcao

* add back wannier90

* add back rdmft

* update lcao_after_scf, this is before using ctrl_outut_lcao in lcao_after_scf

* update

* the functions turn normal, reconstruction finished

* merge

* fix bug related to deepks and exc

* update input-main.md

* fix exx codes

Author: mohanchen

docs/advanced/input_files/input-main.md

@@ -156,7 +156,6 @@
     - [out\_mat\_xc2](#out_mat_xc2)
     - [out\_mat\_l](#out_mat_l)
     - [out\_eband\_terms](#out_eband_terms)
-    - [out\_hr\_npz/out\_dm\_npz](#out_hr_npzout_dm_npz)
     - [dm\_to\_rho](#dm_to_rho)
     - [out\_mul](#out_mul)
     - [out\_app\_flag](#out_app_flag)
@@ -1876,13 +1875,6 @@ These variables are used to control the output of properties.
 - **Description**: Whether to print the band energy terms separately in the file `OUT.${suffix}/${term}_out.dat`. The terms include the kinetic, pseudopotential (local + nonlocal), Hartree and exchange-correlation (including exact exchange if calculated).
 - **Default**: False
 
-### out_hr_npz/out_dm_npz (Under Development Feature)
-
-- **Type**: Boolean
-- **Availability**: Numerical atomic orbital basis
-- **Description**: Whether to print Hamiltonian matrices $H(R)$/density matrics $DM(R)$ in npz format. This feature does not work for gamma-only calculations.
-- **Default**: False
-
 ### dm_to_rho (Under Development Feature)
 
 - **Type**: Boolean
@@ -1914,7 +1906,7 @@ These variables are used to control the output of properties.
 ### out_interval
 
 - **Type**: Integer
-- **Description**: Control the interval for printing charge density, local potential, electrostatic potential, Mulliken population analysis, $r(R)$, $H(R)$, $S(R)$, $T(R)$, $dH(R)$, $H(k)$, $S(k)$ and $\psi(k)$ matrices during molecular dynamics calculations. Check input parameters [out_chg](#out_chg), [out_pot](#out_pot), [out_mul](#out_mul), [out_mat_r](#out_mat_r), [out_mat_hs2](#out_mat_hs2), [out_mat_t](#out_mat_t), [out_mat_dh](#out_mat_dh), [out_mat_hs](#out_mat_hs) and [out_wfc_lcao](#out_wfc_lcao) for more information, respectively.
+- **Description**: After self-consistent-field calculations, control the interval of ionic movements for printing properties. These properties cover charge density, local potential, electrostatic potential, Hamiltonian matrix, overlap matrix, density matrix, Mulliken population analysis and so on.
 - **Default**: 1
 
 ### out_element_info

source/Makefile.Objects

@@ -537,6 +537,7 @@ OBJS_IO=input_conv.o\
     write_wfc_r.o\
     output_log.o\
     output_mat_sparse.o\
+    ctrl_output_lcao.o\
     para_json.o\
     abacusjson.o\
     general_info.o\

source/module_elecstate/elecstate.h

@@ -1,5 +1,6 @@
 #ifndef ELECSTATE_H
 #define ELECSTATE_H
+
 #include "fp_energy.h"
 #include "module_cell/klist.h"
 #include "module_elecstate/module_charge/charge.h"
@@ -169,8 +170,6 @@ class ElecState
 
     bool skip_weights = false;
 };
-    
-
 
 } // namespace elecstate
 #endif

source/module_elecstate/elecstate_lcao.h

@@ -1,5 +1,5 @@
-#ifndef W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_ELECSTATE_ELECSTATE_LCAO_H
-#define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_ELECSTATE_ELECSTATE_LCAO_H
+#ifndef ELECSTATE_LCAO_H
+#define ELECSTATE_LCAO_H
 
 #include "elecstate.h"
 #include "module_elecstate/module_dm/density_matrix.h"