Merge branch 'develop' into refactor_ri

.github/ISSUE_TEMPLATE/documentation.yml

@@ -1,7 +1,7 @@
 name: Docs
 description: For users or developers to report issues related to software documentation, such as missing or incomplete documentation, or documentation that is difficult to understand.
 labels: [Docs]
-assignees: hongriTianqi
+assignees: [insert assignee here]
 body:
 - type: textarea
   attributes:

.github/ISSUE_TEMPLATE/feature-request.yml

@@ -25,6 +25,14 @@ body:
   validations:
     required: true
 
+- type: textarea
+  attributes:
+    label: Notice Possible Change of Behavior (Reminder only for developers)
+    description: |
+      Please ensure that you have carefully considered the possible change of behavior your code changes might introduce. Make sure to provide a detailed explanation of these changes and their potential impact on the application. This will help reviewers to better understand your changes and assess their implications.
+    placeholder: |
+      Example: My changes might affect the performance of the application under certain conditions, and I have tested the impact on various scenarios...
+
 - type: textarea
   attributes:
     label: Additional Context

.github/ISSUE_TEMPLATE/tests.yml

@@ -1,7 +1,7 @@
 name: Tests
 description: For developers to report issues related to software testing, such as test failures, missing or incomplete tests, or issues with test automation.
 labels: [Tests]
-assignees: hongriTianqi
+assignees: [insert assignee here]
 
 body:
 - type: textarea

Dockerfile.gnu

@@ -2,7 +2,7 @@ FROM ubuntu:22.04
 RUN apt update && apt install -y --no-install-recommends \
     libopenblas-openmp-dev liblapack-dev libscalapack-mpi-dev libelpa-dev libfftw3-dev libcereal-dev \
     libxc-dev libgtest-dev libgmock-dev python3-numpy \
-    bc cmake git g++ make bc time sudo unzip vim wget gfortran
+    bc cmake git g++ make bc time sudo unzip vim wget gfortran libmpich-dev mpich
 
 ENV GIT_SSL_NO_VERIFY=true TERM=xterm-256color \
     OMPI_ALLOW_RUN_AS_ROOT=1 OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 OMPI_MCA_btl_vader_single_copy_mechanism=none
@@ -19,6 +19,8 @@ ENV CMAKE_PREFIX_PATH=/opt/libtorch/share/cmake
 
 ADD https://api.github.com/repos/deepmodeling/abacus-develop/git/refs/heads/develop /dev/null
 
+ENV CMAKE_Fortran_COMPILER=/usr/bin/mpifort
+
 RUN git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \
     cd abacus-develop && \
     cmake -B build -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON && \

docs/advanced/input_files/input-main.md

@@ -909,12 +909,15 @@ calculations.
   - **plain**: Just simple mixing.
   - **pulay**: Standard Pulay method. [P. Pulay Chemical Physics Letters, (1980)](https://www.sciencedirect.com/science/article/abs/pii/0009261480803964)
   - **broyden**: Simplified modified Broyden method. [D.D. Johnson Physical Review B (1988)](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.38.12807)
+
+  In general, the convergence of the Broyden method is slightly faster than that of the Pulay method.
 - **Default**: broyden
 
 ### mixing_beta
 
 - **Type**: Real
-- **Description**: mixing parameter. We recommend the following options:
+- **Description**: In general, the formula of charge mixing can be written as $\rho_{new} = \rho_{old} + \beta * \rho_{update}$, where $\rho_{new}$ represents the new charge density after charge mixing, $\rho_{old}$ represents the charge density in previous step, $\rho_{update}$ is obtained through various mixing methods, and $\beta$ is set by the parameter `mixing_beta`. A lower value of 'mixing_beta' results in less influence of $\rho_{update}$ on $\rho_{new}$, making the self-consistent field (SCF) calculation more stable. However, it may require more steps to achieve convergence.
+We recommend the following options:
   - **-10.0**: Program will auto set `mixing_beta` and `mixing_gg0` before charge mixing method starts.
     - Default values of transition metal system are `mixing_beta=0.2` and `mixing_gg0=1.5`;
     - Default values of metal system (bandgap <= 1.0 eV) are `mixing_beta=0.2` and `mixing_gg0=0.0`;
@@ -930,6 +933,8 @@ calculations.
 
 - **Type**: Integer
 - **Description**: It indicates the mixing dimensions in Pulay or Broyden. Pulay and Broyden method use the density from previous mixing_ndim steps and do a charge mixing based on this density.
+
+  For systems that are difficult to converge, one could try increasing the value of 'mixing_ndim' to enhance the stability of the self-consistent field (SCF) calculation.
 - **Default**: 8
 
 ### mixing_gg0
@@ -938,6 +943,8 @@ calculations.
 - **Description**: Whether to perfom Kerker scaling.
   -  **>0**: The high frequency wave vectors will be suppressed by multiplying a scaling factor $\frac{k^2}{k^2+gg0^2}$. Setting `mixing_gg0 = 1.5` is normally a good starting point.
   -  **0**: No Kerker scaling is performed.
+
+  For systems that are difficult to converge, particularly metallic systems, enabling Kerker scaling may aid in achieving convergence.
 - **Default**: 0.0
 
 ### mixing_tau