Skip to content

Fix: optimized printing of start magnetization#2605

Merged
dyzheng merged 2 commits intodeepmodeling:developfrom
dyzheng:update_print
Jun 8, 2023
Merged

Fix: optimized printing of start magnetization#2605
dyzheng merged 2 commits intodeepmodeling:developfrom
dyzheng:update_print

Conversation

@dyzheng
Copy link
Collaborator

@dyzheng dyzheng commented Jun 6, 2023

  1. Print starting magnetization of first atom of each element.
  2. Print starting magnetization of other atoms which has different starting magnetization with first atom.
  3. change OUT(ofs, name, values...) format from "[name] = value1, value2, value3" to "name = [ value1, value2, value3 ]"

Format of starting magnetization would be :

        magnetization of element 2 = [ 0, 0, 0 ]
magnetization of element 2 (atom2) = [ 0, 0, 1 ]

for NSPIN=4 case and

        magnetization of element 1 = 1
magnetization of element 1 (atom2) = -1

for NSPIN=2 case.

@dyzheng dyzheng requested a review from hongriTianqi June 6, 2023 04:39
@dyzheng dyzheng linked an issue Jun 6, 2023 that may be closed by this pull request
@hongriTianqi hongriTianqi self-requested a review June 7, 2023 05:56
Copy link

@hongriTianqi hongriTianqi left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

The case tests take 5 minutes more as in PR #2580. We should figure out the reason before accepting this PR.

@hongriTianqi
Copy link

The case tests take 5 minutes more as in PR #2580. We should figure out the reason before accepting this PR.

This ISSUE is induced by my own PR #2477. I will take care of this issue.

@hongriTianqi hongriTianqi self-requested a review June 7, 2023 06:12
@dyzheng dyzheng merged commit d530ec7 into deepmodeling:develop Jun 8, 2023
jinzx10 pushed a commit to jinzx10/abacus-develop that referenced this pull request Jun 10, 2023
* Fix: optimized printing of start magnetization

* Fix: update refs in examples

---------

Co-authored-by: dyzheng <zhengdy@bjaisi.com>
mohanchen pushed a commit that referenced this pull request Jun 10, 2023
…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 added a commit to maki49/abacus-develop that referenced this pull request Jan 4, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

“start magnetization” information redundancy

2 participants