Docs: update documentation (#1344)

* modified doc advanced.md * added documentation for SCF complex environment part * update the deepks interface documentation * update the documentation Co-authored-by: hongriTianqi <hongriTianqi@users.noreply.github.com> Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
deepmodeling · Sep 28, 2022 · 03628a4 · 03628a4
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diff --git a/docs/advanced/scf/advanced.md b/docs/advanced/scf/advanced.md
@@ -37,7 +37,7 @@ efield_amp         0.001
 Example of running DFT calculation with added external electric field is provided in this [directory](https://github.com/deepmodeling/abacus-develop/tree/develop/examples/electric_field/Pt-slab). 
 
 
-## Dipole correction
+## Dipole Correction
 A dipole correction can be added to the bare ionic potential, which can compensate for the artificial dipole field within the context of a periodic supercell calculation. The dipole correction implemented in ABACUS follows the [methodology](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.59.12301) proposed by Bengtsson in 1999. This correction must be used ONLY in a slab geometry, for surface calculations, with the discontinuity FALLING IN THE EMPTY SPACE. Note that the common input parameters shared between the external electric field and dipole correction, with detailed explaination provided [here](https://github.com/deepmodeling/abacus-develop/blob/develop/docs/input-main.md#electric-field-and-dipole-correction). The following keywords settings add dipole correction only without applying any external electric field:
 ```
 INPUT_PARAMETERS

diff --git a/docs/advanced/scf/construct_H.md b/docs/advanced/scf/construct_H.md
@@ -67,7 +67,7 @@ Here, we use a simple [example calculation](https://github.com/deepmodeling/abac
 
 5. **Hybrid functional**
 
-    The old INPUT parameter exx_hybrid_type for hybrid functionals has been absorbed into `dft_functional`. Options are `hf` (pure Hartree-Fock), `pbe0`(PBE0), `hse` (Note: in order to use HSE functional, LIBXC is required). Note also that HSE has been tested while PBE0 has NOT been fully tested yet, and the maximum parallel cpus for running exx is Nx(N+1)/2, with N being the number of atoms. And forces for hybrid functionals are not supported yet.
+    ABACUS supports functionals with exact Hartree-Fock exchange in LCAO basis set only. The old INPUT parameter exx_hybrid_type for hybrid functionals has been absorbed into `dft_functional`. Options are `hf` (pure Hartree-Fock), `pbe0`(PBE0), `hse`, and `scan0`(SCAN0) (Note: in order to use HSE or SCAN0 functional, LIBXC is required). Note also that only HSE has been tested while other hybrid functionals have NOT been fully tested yet, and the maximum parallel cpus for running exx is Nx(N+1)/2, with N being the number of atoms. And forces for hybrid functionals are not supported yet.
 
     More information on the hybrid functional can be found from the section [Exact Exchange](../input_files/input-main.md#exact-exchange) in the list of input variables for more information.
 

diff --git a/docs/index.rst b/docs/index.rst
@@ -7,7 +7,19 @@
 Welcome to ABACUS Documentations!
 =================================================
 
-Hi everyone, here are ABACUS Documentations.
+ABACUS is an open-source DFT software supporting both plane wave 
+and numerical atomic basis. Apart from single-point calculations, 
+we also allow geometry optimization, ab-initio molecular dynamics 
+and as well as molecular dynamics with classical force fields (CMD). 
+ABACUS supports LDA, GGA and meta-GGA functionals, with hybrid 
+functionals under development. We also provide a variety of functionalities 
+for simulating complex materials, including DFT+U correction, VdW correction 
+and implicit solvation model.
+
+Written in C++, ABACUS strives to provide a general infrastructure 
+to facilitate the application of novel machine learning-assisted DFT methods 
+in molecular and material simulations. We have successfully implemented 
+the DeePKS method, as well as interfaces to DP-GEN and DeepH.
 
 .. toctree::
    :maxdepth: 2

diff --git a/docs/quick_start/easy_install.md b/docs/quick_start/easy_install.md
@@ -30,7 +30,7 @@ Alternatively, you can choose [Intel® oneAPI toolkit](https://software.intel.co
 
 > Please refer to our [guide](https://github.com/deepmodeling/abacus-develop/wiki/Building-and-Running-ABACUS) on requirements.
 
-And of course, a copy of ABACUS source code is required:
+And of course, a copy of ABACUS source code is required, which can be obtained via one of the following choices:
 
 - Clone the whole repo with git: `git clone https://github.com/deepmodeling/abacus-develop.git`
 - Clone the minimum required part of repo: `git clone https://github.com/deepmodeling/abacus-develop.git --depth=1`

diff --git a/docs/quick_start/input.md b/docs/quick_start/input.md
@@ -91,7 +91,7 @@ O                       #Name of element
 0.0  0.5  0.0  0 0 0    #x,y,z, move_x, move_y, move_z
 ```
 
-> **Note:** users may choose a different name for their structure file using the keyword `stru_file`
+> **Note:** users may choose a different name for their structure file using the keyword `stru_file`. The order of the pseudopotential file list and the numerical orbital list (if LCAO is applied) MUST be consistent with that of the atomic type given in `ATOMIC_POSITIONS`.
 
 For a more detailed description of STRU file, please consult [here](../advanced/input_files/stru.md).