Refactor: new class "BetaRadials" and "RadialCollection" for module_nao#2610
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mohanchen merged 19 commits intodeepmodeling:developfrom Jun 10, 2023
Merged
Refactor: new class "BetaRadials" and "RadialCollection" for module_nao#2610mohanchen merged 19 commits intodeepmodeling:developfrom
mohanchen merged 19 commits intodeepmodeling:developfrom
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mohanchen
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Jun 10, 2023
…2609) * Fix: warning detected by intel compiler * Fix: compiling warning detected by GNU compiler * Fix: error --------- Co-authored-by: dyzheng <zhengdy@bjaisi.com>
* Fix: optimized printing of start magnetization * Fix: update refs in examples --------- Co-authored-by: dyzheng <zhengdy@bjaisi.com>
* Merge develop branch to TDDFT branch (deepmodeling#2249) * Add the dipole and spectrum post-processing script. (deepmodeling#1928) * Add the Dipole and post-processing script necessary to calculate the spectrum using TDDFT. * fix td_val test bug. * Fix: bug in parsing strings mixed with " ", "\t" (deepmodeling#1951) * 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: bug in parsing strings mixed with " ", "\t" --------- Co-authored-by: jiyuang <jiyuyang@mail.ustc.com> * solve conflicts * solve conflicts * solve conflicts * solve conflicts * solve conflicts * Fix : bug of multi-kpoint for tddft (deepmodeling#2023) * fix bug of electric field in tddft * fix bug of dipole and electric field * fix bug of multi-kpoint for tddft * unit conversion of out_efield * delete useless paramters for tddft (td_val_elec*) * delete useless parameters for tddft * pack all changes in tddft * solve conflicts * delete td_val --------- Co-authored-by: HeFuxiang94 <78629482+HeFuxiang94@users.noreply.github.com> Co-authored-by: jiyuyang <1041176461@qq.com> Co-authored-by: jiyuang <jiyuyang@mail.ustc.com> * New propagator for better Convergence (deepmodeling#2253) * New propagator for better Convergence * Add files via upload * Add files via upload * Modified the code's implementation approach. I have modified the implementation approach of the code, and this one involves less changes to the original code. It also includes handling for multiple k-points. * Delete module_esolver directory * Delete module_hamilt_general directory * Delete module_hamilt_lcao directory * Add files via upload * Update dipole.py (deepmodeling#2270) * Simplify matrix multiplication and add new propagator method (deepmodeling#2272) * Add the dipole and spectrum post-processing script. (deepmodeling#1928) * Add the Dipole and post-processing script necessary to calculate the spectrum using TDDFT. * fix td_val test bug. * Fix: bug in parsing strings mixed with " ", "\t" (deepmodeling#1951) * 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: bug in parsing strings mixed with " ", "\t" --------- Co-authored-by: jiyuang <jiyuyang@mail.ustc.com> * solve conflicts * solve conflicts * solve conflicts * solve conflicts * solve conflicts * Fix : bug of multi-kpoint for tddft (deepmodeling#2023) * fix bug of electric field in tddft * fix bug of dipole and electric field * fix bug of multi-kpoint for tddft * unit conversion of out_efield * delete useless paramters for tddft (td_val_elec*) * delete useless parameters for tddft * pack all changes in tddft * solve conflicts * delete td_val * simplify matrix multiplication and update new propagator for tddft * add autotests for new propagator * fix bug of ekb in tddft * delete temp output * update ref of new propagator * update CASES --------- Co-authored-by: HeFuxiang94 <78629482+HeFuxiang94@users.noreply.github.com> Co-authored-by: jiyuyang <1041176461@qq.com> Co-authored-by: jiyuang <jiyuyang@mail.ustc.com> Co-authored-by: Qianrui <76200646+Qianruipku@users.noreply.github.com> * delete td_htype and update ref of tddft autotests * delete td_htype * refactor tddft code * move read_paramter of electric field to input_conv.cpp for tddft * sve conflicts * move definition of tag * convert read_parameter * add namespace module_tddft * remove tmp file * move read_paramters of electric field in tddft to input_conv.cpp * add force of tddft efield * add annotations * move read_parameters from H_TDDFT_pw.cpp to input_conv.cpp * add ifdef __LCAO * remove input parameter of read_td_efield * remove input parameter of read_td_efield * fix bug for input UTs * change name of parameters of compute_force in H_TDDFT_pw.h * improve annotation * solve conflicts * solve conflicts * add UT for read_td_efield * add ifdef __LCAO * add ifdef __LCAO * mistake for TEST and TEST_F * fix ReadTdEfieldTest * fix ReadTdEfieldTest * add doublenear() for EXPECT_EQ in ReadEfieldTest * add nampspace for doublenear * add nampspace for doublenear * mistake * replace doublenear with EXPECT_NEAR * TEST_F * delete nband in propagator * add UT for module tddft * comment add_test * fix bug of prepare() in H_TDDFT_pw.cpp * split tddft_test * fix bug * fix bug of UT for tddft * add tddft prefix * add UT for cblacs_gridinit * fix bug of UT for tddft * fix bug of UT for tddft --------- Co-authored-by: HeFuxiang94 <78629482+HeFuxiang94@users.noreply.github.com> Co-authored-by: jiyuyang <1041176461@qq.com> Co-authored-by: jiyuang <jiyuyang@mail.ustc.com> Co-authored-by: HTZhao <104255052+ESROAMER@users.noreply.github.com> Co-authored-by: Omega <62006565+Satinelamp@users.noreply.github.com> Co-authored-by: Qianrui <76200646+Qianruipku@users.noreply.github.com>
* Test: module_io/bessel_basis unit test still leave readin_C4 and allocate_C4 two functions untested, will complete soon. * Update bessel_basis_test.cpp add annotations to describe tested functions
…pmodeling#2616) This reverts commit a23df80.
mohanchen
approved these changes
Jun 10, 2023
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The new class "BetaRadials" is a concrete class derived from RadialSet, which is the counterpart of "Numerical_Nonlocal" in module_ao.
The new class "RadialCollection" is the top-level container for numerical radial functions. It is supposed to hold all radial functions of a certain kind (orbital or beta function), i.e., all numerical atomic orbitals or all beta functions.