Feature: out_proj_band added from abacusmodeling (#919)

* extract PDOS by index(atom_index) using plot-tools * add function to parse projected band in plot-tools * add projected band plotting tools * add projected band structure ouput * modify README for plot-tools * Update band-struc.md add description for projected band structure * Update band-struc.md * fix energy_dos.cpp compiling bug * set default value of 'kkbeta' with 'size' * Revert "set default value of 'kkbeta' with 'size'" This reverts commit 0a9da9c. * move Name_Angular from constant.h to energy.h * add a new parameter named "out_proj_band" Co-authored-by: jiyuang <[email protected]> Co-authored-by: jiyuyang <[email protected]> Co-authored-by: dyzheng <[email protected]>
deepmodeling · May 13, 2022 · f2c5f94 · f2c5f94
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diff --git a/docs/examples/band-struc.md b/docs/examples/band-struc.md
@@ -27,6 +27,7 @@ pw_diag_thr 1.0e-7
 #Parameters (File)
 init_chg file
 out_band 1
+out_proj_band 1
 
 #Parameters (Smearing)
 smearing_method gaussian
@@ -58,4 +59,35 @@ points.
 Run the program, and you will see a file named BANDS_1.dat in the output directory. Plot it
 to get energy band structure.
 
-[back to top](#band-structure)
+If "out_proj_band" set 1, it will also produce the projected band structure in a file called PBAND_1 in xml format.
+
+The PBAND_1 file starts with number of atomic orbitals in the system, the text contents of element <band structure> is the same as data in the BANDS_1.dat file, such as:
+```
+<pband>
+<nspin>1</nspin>
+<norbitals>153</norbitals>
+<band_structure nkpoints="96" nbands="50" units="eV">
+...
+
+```
+
+The rest of the files arranged in sections, each section with a header such as below:
+
+```
+<orbital
+ index="                                       1"
+ atom_index="                                       1"
+ species="Si"
+ l="                                       0"
+ m="                                       0"
+ z="                                       1"
+>
+<data>
+...
+</data>
+
+```
+
+The shape of text contents of element <data> is (Number of k-points, Number of bands) 
+
+[back to top](#band-structure)
diff --git a/docs/input-main.md b/docs/input-main.md
@@ -32,7 +32,7 @@
 
 - [Variables related to output information](#variables-related-to-output-information)
 
-    [out_force](#out_force) | [out_mul](#out_mul) | [out_freq_elec](#out_freq_elec) | [out_freq_ion](#out_freq_ion) | [out_chg](#out_chg) | [out_pot](#out_pot) | [out_dm](#out-dm) | [out_wfc_pw](#out_wfc_pw) | [out_wfc_r](#out_wfc_r) | [out_wfc_lcao](#out_wfc_lcao) | [out_dos](#out-dos) | [out_band](#out-band) | [out_stru](#out-stru) | [out_level](#out_level) | [out_alllog](#out-alllog) | [out_mat_hs](#out_mat_hs) | [out_mat_r](#out_mat_r) | [out_mat_hs2](#out_mat_hs2) | [out_element_info](#out-element-info) | [restart_save](#restart_save) | [restart_load](#restart_load)
+    [out_force](#out_force) | [out_mul](#out_mul) | [out_freq_elec](#out_freq_elec) | [out_freq_ion](#out_freq_ion) | [out_chg](#out_chg) | [out_pot](#out_pot) | [out_dm](#out-dm) | [out_wfc_pw](#out_wfc_pw) | [out_wfc_r](#out_wfc_r) | [out_wfc_lcao](#out_wfc_lcao) | [out_dos](#out-dos) | [out_band](#out-band) | [out_proj_band](#out-proj-band) | [out_stru](#out-stru) | [out_level](#out_level) | [out_alllog](#out-alllog) | [out_mat_hs](#out_mat_hs) | [out_mat_r](#out_mat_r) | [out_mat_hs2](#out_mat_hs2) | [out_element_info](#out-element-info) | [restart_save](#restart_save) | [restart_load](#restart_load)
 
 - [Density of states](#density-of-states)
 
@@ -735,6 +735,12 @@ This part of variables are used to control the output of properties.
 - **Description**: Controls whether to output the band structure. For mroe information, refer to the [worked example](examples/band-struc.md)
 - **Default**: 0
 
+#### out_proj_band
+
+- **Type**: Integer
+- **Description**: Controls whether to output the projected band structure. For mroe information, refer to the [worked example](examples/band-struc.md)
+- **Default**: 0
+
 #### out_stru
 
 - **Type**: Boolean

diff --git a/source/input.cpp b/source/input.cpp
@@ -268,6 +268,7 @@ void Input::Default(void)
     out_wfc_r = 0;
     out_dos = 0;
     out_band = 0;
+    out_proj_band = 0;
     out_mat_hs = 0;
     out_mat_hs2 = 0; // LiuXh add 2019-07-15
     out_mat_r = 0; // jingan add 2019-8-14
@@ -995,6 +996,10 @@ bool Input::Read(const std::string &fn)
         {
             read_value(ifs, out_band);
         }
+        else if (strcmp("out_proj_band", word) == 0)
+        {
+            read_value(ifs, out_proj_band);
+        }
 
         else if (strcmp("out_mat_hs", word) == 0)
         {
@@ -1941,6 +1946,7 @@ void Input::Bcast()
     Parallel_Common::bcast_int(out_wfc_r);
     Parallel_Common::bcast_int(out_dos);
     Parallel_Common::bcast_int(out_band);
+    Parallel_Common::bcast_int(out_proj_band);
     Parallel_Common::bcast_int(out_mat_hs);
     Parallel_Common::bcast_int(out_mat_hs2); // LiuXh add 2019-07-15
     Parallel_Common::bcast_int(out_mat_r); // jingan add 2019-8-14
@@ -2227,6 +2233,7 @@ void Input::Check(void)
         out_stru = 0;
         out_dos = 0;
         out_band = 0;
+        out_proj_band = 0;
         cal_force = 0;
         init_wfc = "file";
         init_chg = "atomic"; // useless,
@@ -2248,6 +2255,7 @@ void Input::Check(void)
         out_stru = 0;
         out_dos = 0;
         out_band = 0;
+        out_proj_band = 0;
         cal_force = 0;
         init_wfc = "file";
         init_chg = "atomic";

diff --git a/source/input.h b/source/input.h
@@ -206,6 +206,7 @@ class Input
     int out_wfc_r; // 0: no; 1: yes
     int out_dos; // dos calculation. mohan add 20090909
     int out_band; // band calculation pengfei 2014-10-13
+    int out_proj_band; // projected band structure calculation jiyy add 2022-05-11
     int out_mat_hs; // output H matrix and S matrix in local basis.
     int out_mat_hs2; // LiuXh add 2019-07-16, output H(R) matrix and S(R) matrix in local basis.
     int out_mat_r; // jingan add 2019-8-14, output r(R) matrix.

diff --git a/source/input_conv.cpp b/source/input_conv.cpp
@@ -434,6 +434,7 @@ void Input_Conv::Convert(void)
     GlobalC::wf.out_wfc_r = INPUT.out_wfc_r;
     GlobalC::en.out_dos = INPUT.out_dos;
     GlobalC::en.out_band = INPUT.out_band;
+    GlobalC::en.out_proj_band = INPUT.out_proj_band;
 #ifdef __LCAO
     Local_Orbital_Charge::out_dm = INPUT.out_dm;
     Pdiag_Double::out_mat_hs = INPUT.out_mat_hs;