Feature: add complex erf function (#6301)

* Use template to reconstruct parse_expression

* Feature: output R matrix at each MD step

* Modify'matrix_HS' to 'matrix' for R matrix output

* Merge branches 'develop' and 'develop' of https://github.com/1041176461/abacus-develop into develop

* Fix: modify index in parse_expression

* Fix: add regfree for parse_expression

* Doc: update phonopy doc

* Doc: update phonopy doc

* fix tdos plot for nspin=2

* optimize dosplot for nspin=2

* fix legend for dosplot

* Add files via upload

* Update cal_edm_tddft.cpp

* Refactor: modify exx loop for relax/md

* Update result.ref

* Fix wrong parameters in integrate test

* Update result.ref

* Update result.ref

* Update result.ref

* Update result.ref

* Update result.ref

* Update result.ref

* Update result.ref

* Update result.ref

* add exx when istep>0

* Update dos.py

* Update esolver_sdft_pw.cpp

* Update lcao_before_scf.cpp

* Update Exx_LRI_interface.h

* Update Exx_LRI_interface.hpp

* Fix: compile error

* Fix: compile error

* Fix: change HSE relax/md result.ref for new framework

* Fix: compile error

* compatible with exx_iter_finish

* Add files via upload

* Update esolver_ks_lcao_tddft.h

* Update esolver_ks_lcao_tddft.cpp

* Fix: support negative value in parse_expression

* [pre-commit.ci lite] apply automatic fixes

* Fix: parse_expression for scientific notation

* Update input_conv.h

* add complex erf function

---------

Co-authored-by: jiyuang <[email protected]>
Co-authored-by: Qianrui <[email protected]>
Co-authored-by: HTZhao <[email protected]>
Co-authored-by: maki49 <[email protected]>
Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>

Author: 6 people

source/Makefile.Objects

@@ -146,6 +146,7 @@ OBJS_BASE=abfs-vector3_order.o\
     math_lebedev_laikov.o\
     math_polyint.o\
     math_sphbes.o\
+    math_erf_complex.o\
     math_ylmreal.o\
     math_bspline.o\
     math_chebyshev.o\

source/module_base/CMakeLists.txt

@@ -29,6 +29,7 @@ add_library(
     math_lebedev_laikov.cpp
     math_polyint.cpp
     math_sphbes.cpp
+    math_erf_complex.cpp
     math_ylmreal.cpp
     math_bspline.cpp
     math_chebyshev.cpp