Fix: optimized printing of start magnetization#2605
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dyzheng merged 2 commits intodeepmodeling:developfrom Jun 8, 2023
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Fix: optimized printing of start magnetization#2605dyzheng merged 2 commits intodeepmodeling:developfrom
dyzheng merged 2 commits intodeepmodeling:developfrom
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hongriTianqi
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hongriTianqi
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The case tests take 5 minutes more as in PR #2580. We should figure out the reason before accepting this PR.
hongriTianqi
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* Fix: optimized printing of start magnetization * Fix: update refs in examples --------- Co-authored-by: dyzheng <zhengdy@bjaisi.com>
mohanchen
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…ao (#2610) * remove unnecessary "this" * allow copy of RadialSet & calculate rcut_max on demand * clean up * add "RadialCollection", the top-level container for radial functions * enable MPI test for module_nao & bug fix for reading orbital file * clean up * BetaRadials implemented * Fix: compiling warning by both Intel and GNU compilers (#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 (#2605) * Fix: optimized printing of start magnetization * Fix: update refs in examples --------- Co-authored-by: dyzheng <zhengdy@bjaisi.com> * Test: UnitTest for module_tddft (#2580) * Merge develop branch to TDDFT branch (#2249) * Add the dipole and spectrum post-processing script. (#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" (#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 (#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 (#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 (#2270) * Simplify matrix multiplication and add new propagator method (#2272) * Add the dipole and spectrum post-processing script. (#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" (#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 (#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: add module_io/bessel_basis unit test (#2614) * 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 * Revert "Refactor: output efermi in pw basis (#2604)" (#2616) This reverts commit a23df80. * const qualifiers appended --------- Co-authored-by: dyzheng <zhengdy@dp.tech> Co-authored-by: dyzheng <zhengdy@bjaisi.com> Co-authored-by: lyb9812 <88070104+lyb9812@users.noreply.github.com> 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> Co-authored-by: Yike Huang <67682086+kirk0830@users.noreply.github.com>
maki49
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Format of starting magnetization would be :
for NSPIN=4 case and
for NSPIN=2 case.