Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

add RDMFT(Reduced Density Matrix Functional Theory) code #5325

Open
wants to merge 196 commits into
base: develop
Choose a base branch
from
Open

add RDMFT(Reduced Density Matrix Functional Theory) code #5325

wants to merge 196 commits into from

Commits on Dec 20, 2023

  1. first add rdmft files in abacus-v3.4.4, run 1 processor is successful… 

    … but 2 processor has 'malloc(): memory corruption:'
    @JGHan7
    JGHan7 committed Dec 20, 2023
    Configuration menu
    Copy the full SHA
    412a27b View commit details
    Browse the repository at this point in the history

  2. in last commit, 2 processor has 'malloc(): memory corruption:' becaus… 

    …e I do three for() to realize gemm and it doesn't support many processors...
    @JGHan7
    JGHan7 committed Dec 20, 2023
    Configuration menu
    Copy the full SHA
    7fb74a9 View commit details
    Browse the repository at this point in the history

  3. first push with rdmft writed in abacus-v3.4.4

    @JGHan7
    JGHan7 committed Dec 20, 2023
    Configuration menu
    Copy the full SHA
    309294f View commit details
    Browse the repository at this point in the history

  4. update README.md

    @JGHan7
    JGHan7 committed Dec 20, 2023
    Configuration menu
    Copy the full SHA
    507395c View commit details
    Browse the repository at this point in the history

  5. update README.md again

    @JGHan7
    JGHan7 committed Dec 20, 2023
    Configuration menu
    Copy the full SHA
    f485988 View commit details
    Browse the repository at this point in the history

  6. find all parameters used in Veff_rdmft (for hartree and local, XC sti… 

    …ll has two parameters don't pass), and pass in rdmft_cal() successfully
    @JGHan7
    JGHan7 committed Dec 20, 2023
    Configuration menu
    Copy the full SHA
    7eb1301 View commit details
    Browse the repository at this point in the history

Commits on Dec 21, 2023

  1. use class Veff_rdmft get correct Ehartree and Eexx, but Etotal is wrong

    @JGHan7
    JGHan7 committed Dec 21, 2023
    Configuration menu
    Copy the full SHA
    ac14215 View commit details
    Browse the repository at this point in the history

  2. all energy terms correct, ETV_RDMFT = E_one_elec, Ehartree_RDMFT = E_… 

    …Hartree, EXC_RDMFT = E_exx, but my Etotal doesn't include ion energy terms, etc.
    @JGHan7
    JGHan7 committed Dec 21, 2023
    Configuration menu
    Copy the full SHA
    248c6f6 View commit details
    Browse the repository at this point in the history

  3. z/dgemm_() is used correctly, next step to use pz/dgemm_()

    @JGHan7
    JGHan7 committed Dec 21, 2023
    Configuration menu
    Copy the full SHA
    64c6029 View commit details
    Browse the repository at this point in the history

  4. just one processor is correct, 2 processors have some problem and may… 

    …be the error is occurred in processor 2
    @JGHan7
    JGHan7 committed Dec 21, 2023
    Configuration menu
    Copy the full SHA
    84b0af4 View commit details
    Browse the repository at this point in the history

  5. 2 processors is wrong but 6 processors is correct...

    @JGHan7
    JGHan7 committed Dec 21, 2023
    Configuration menu
    Copy the full SHA
    d1555bd View commit details
    Browse the repository at this point in the history

  6. check 2 processors error

    @JGHan7
    JGHan7 committed Dec 21, 2023
    Configuration menu
    Copy the full SHA
    81a60cd View commit details
    Browse the repository at this point in the history

Commits on Dec 22, 2023

  1. update, realize print Dmn in different processors

    @JGHan7
    JGHan7 committed Dec 22, 2023
    Configuration menu
    Copy the full SHA
    8690d60 View commit details
    Browse the repository at this point in the history

  2. get successful result in different numbers of processors, and the pri… 

    …ntout has not been deleted yet
    @JGHan7
    JGHan7 committed Dec 22, 2023
    Configuration menu
    Copy the full SHA
    36a5783 View commit details
    Browse the repository at this point in the history

  3. get the sum of different processors, that is, get the true total ener… 

    …gy of each term
    @JGHan7
    JGHan7 committed Dec 22, 2023
    Configuration menu
    Copy the full SHA
    9c3ffa5 View commit details
    Browse the repository at this point in the history

  4. delete some printout and next step is replace the pz/dgemm_() used in… 

    … psiDotPsi()
    @JGHan7
    JGHan7 committed Dec 22, 2023
    Configuration menu
    Copy the full SHA
    7697eb6 View commit details
    Browse the repository at this point in the history

Commits on Dec 24, 2023

  1. add some comments

    @JGHan7
    JGHan7 committed Dec 24, 2023
    Configuration menu
    Copy the full SHA
    469b8d4 View commit details
    Browse the repository at this point in the history

  2. do some little modifications to make the code more concise

    @JGHan7
    JGHan7 committed Dec 24, 2023
    Configuration menu
    Copy the full SHA
    57f26bc View commit details
    Browse the repository at this point in the history

  3. just save

    @JGHan7
    JGHan7 committed Dec 24, 2023
    Configuration menu
    Copy the full SHA
    f812b24 View commit details
    Browse the repository at this point in the history

Commits on Dec 28, 2023

  1. just save

    @JGHan7
    JGHan7 committed Dec 28, 2023
    Configuration menu
    Copy the full SHA
    6a79558 View commit details
    Browse the repository at this point in the history

Commits on Dec 29, 2023

  1. last save before realizing gamma_only calculation

    @JGHan7
    JGHan7 committed Dec 29, 2023
    Configuration menu
    Copy the full SHA
    12f6fae View commit details
    Browse the repository at this point in the history

  2. gamma_only calculation with errors

    @JGHan7
    JGHan7 committed Dec 29, 2023
    Configuration menu
    Copy the full SHA
    afb6f2f View commit details
    Browse the repository at this point in the history

  3. save with errors in gamma_only

    @JGHan7
    JGHan7 committed Dec 29, 2023
    Configuration menu
    Copy the full SHA
    21f294b View commit details
    Browse the repository at this point in the history

Commits on Dec 30, 2023

  1. gamma_only realization with errors in E_T+nonlocal

    @JGHan7
    JGHan7 committed Dec 30, 2023
    Configuration menu
    Copy the full SHA
    7206d95 View commit details
    Browse the repository at this point in the history

Commits on Dec 31, 2023

  1. gamma_only successful with one processors, but multi-processor errors

    @JGHan7
    JGHan7 committed Dec 31, 2023
    Configuration menu
    Copy the full SHA
    da23b18 View commit details
    Browse the repository at this point in the history

Commits on Jan 11, 2024

  1. support g(wg)*H_wfc and g(wg)*wfcHwfc with different g(wg) which is p… 

    …rovided by HF_XCfunc or power_XCfunc
    @JGHan7
    JGHan7 committed Jan 11, 2024
    Configuration menu
    Copy the full SHA
    bd1eaf3 View commit details
    Browse the repository at this point in the history

  2. get the special DM used in constructing V_XC, and can be used for spl… 

    …it_m2D_ktoR()
    @JGHan7
    JGHan7 committed Jan 11, 2024
    Configuration menu
    Copy the full SHA
    59b792f View commit details
    Browse the repository at this point in the history

Commits on Jan 12, 2024

  1. get the special DM used in constructing V_XC and run successfully (no… 

    …t in numerica meaning)
    @JGHan7
    JGHan7 committed Jan 12, 2024
    Configuration menu
    Copy the full SHA
    7e805f8 View commit details
    Browse the repository at this point in the history

  2. modify the namespace of rdmft_test files from hamilt to rdmft

    @JGHan7
    JGHan7 committed Jan 12, 2024
    Configuration menu
    Copy the full SHA
    eadb2a1 View commit details
    Browse the repository at this point in the history

  3. error with using spilt_m2D_ktoR()

    @JGHan7
    JGHan7 committed Jan 12, 2024
    Configuration menu
    Copy the full SHA
    bbcaa60 View commit details
    Browse the repository at this point in the history

  4. successfully get Ds_XC, next step is update abacus to have the new in… 

    …terface
    @JGHan7
    JGHan7 committed Jan 12, 2024
    Configuration menu
    Copy the full SHA
    48bd584 View commit details
    Browse the repository at this point in the history

  5. merge with newest abacus-v3.5.0

    @JGHan7
    JGHan7 committed Jan 12, 2024
    Configuration menu
    Copy the full SHA
    ecb152c View commit details
    Browse the repository at this point in the history

  6. successfully run rdmft with power functional in multi-k calculation, … 

    …have tested alpha=1.0, 0.95, 0.5
    @JGHan7
    JGHan7 committed Jan 12, 2024
    Configuration menu
    Copy the full SHA
    2c59145 View commit details
    Browse the repository at this point in the history

Commits on Jan 13, 2024

  1. do some little modifications to make the code more concise

    @JGHan7
    JGHan7 committed Jan 13, 2024
    Configuration menu
    Copy the full SHA
    b2e5cbe View commit details
    Browse the repository at this point in the history

  2. fix interface provided by class OperatorEXX but having errors when do… 

    … V_XC.contributeHk(ik)
    @JGHan7
    JGHan7 committed Jan 13, 2024
    Configuration menu
    Copy the full SHA
    567326c View commit details
    Browse the repository at this point in the history

  3. print data of tensor from Ds_XC

    @JGHan7
    JGHan7 committed Jan 13, 2024
    Configuration menu
    Copy the full SHA
    4d9423a View commit details
    Browse the repository at this point in the history

  4. just save

    @JGHan7
    JGHan7 committed Jan 13, 2024
    Configuration menu
    Copy the full SHA
    2da31a8 View commit details
    Browse the repository at this point in the history

  5. check the length and data of LM->Hexxc and Vxc_fromRI_c.Hexxs

    @JGHan7
    JGHan7 committed Jan 13, 2024
    Configuration menu
    Copy the full SHA
    4a8fb2f View commit details
    Browse the repository at this point in the history

Commits on Jan 14, 2024

  1. have modified op_exx_lcao.h/.cpp, RI_2D_Comm.h/.cpp files, delete the… 

    … modifying in the future
    @JGHan7
    JGHan7 committed Jan 14, 2024
    Configuration menu
    Copy the full SHA
    97893a8 View commit details
    Browse the repository at this point in the history

  2. save

    @JGHan7
    JGHan7 committed Jan 14, 2024
    Configuration menu
    Copy the full SHA
    7ebdb14 View commit details
    Browse the repository at this point in the history

Commits on Jan 15, 2024

  1. successfullu add power XC_functional and run correctly with Si soilds… 

    … in 6 nodes and 6 processors
    @JGHan7
    JGHan7 committed Jan 15, 2024
    Configuration menu
    Copy the full SHA
    af7101f View commit details
    Browse the repository at this point in the history

  2. Merge branch 'develop' of https://gitee.com/deepmodeling/abacus-develop… 

    … into rdmft
    @JGHan7
    JGHan7 committed Jan 15, 2024
    Configuration menu
    Copy the full SHA
    727d784 View commit details
    Browse the repository at this point in the history

  3. successfully realize power functional with testing Si solids, and som… 

    …e printout need to be deleted
    @JGHan7
    JGHan7 committed Jan 15, 2024
    Configuration menu
    Copy the full SHA
    b109fe2 View commit details
    Browse the repository at this point in the history

Commits on Jan 16, 2024

  1. Print: last push before delete many printout

    @JGHan7
    JGHan7 committed Jan 16, 2024
    Configuration menu
    Copy the full SHA
    ae61ae2 View commit details
    Browse the repository at this point in the history

  2. delete modifying in source code

    @JGHan7
    JGHan7 committed Jan 16, 2024
    Configuration menu
    Copy the full SHA
    4b7b65d View commit details
    Browse the repository at this point in the history

Commits on Jan 18, 2024

  1. Refactor: first add class RDMFT

    @JGHan7
    JGHan7 committed Jan 18, 2024
    Configuration menu
    Copy the full SHA
    c312fdf View commit details
    Browse the repository at this point in the history

Commits on Jan 25, 2024

  1. save

    @JGHan7
    JGHan7 committed Jan 25, 2024
    Configuration menu
    Copy the full SHA
    c85e116 View commit details
    Browse the repository at this point in the history

Commits on Feb 27, 2024

  1. get DM used for updating charge/rho

    @JGHan7
    JGHan7 committed Feb 27, 2024
    Configuration menu
    Copy the full SHA
    ef391fc View commit details
    Browse the repository at this point in the history

Commits on Feb 28, 2024

  1. try to initial DMR of class DensityMatrix

    @JGHan7
    JGHan7 committed Feb 28, 2024
    Configuration menu
    Copy the full SHA
    ff3a134 View commit details
    Browse the repository at this point in the history

Commits on Mar 1, 2024

  1. save before modifying gint.cpp

    @JGHan7
    JGHan7 committed Mar 1, 2024
    Configuration menu
    Copy the full SHA
    fef0f07 View commit details
    Browse the repository at this point in the history

Commits on Mar 2, 2024

  1. update charge using wg&wfc which provided by me successfully

    @JGHan7
    JGHan7 committed Mar 2, 2024
    Configuration menu
    Copy the full SHA
    1cf10c7 View commit details
    Browse the repository at this point in the history

  2. delete some comment

    @JGHan7
    JGHan7 committed Mar 2, 2024
    Configuration menu
    Copy the full SHA
    5903818 View commit details
    Browse the repository at this point in the history

Commits on Mar 4, 2024

  1. last save before transfer wg -> natural occupation numbers (occupatio… 

    …n_num)
    @JGHan7
    JGHan7 committed Mar 4, 2024
    Configuration menu
    Copy the full SHA
    6b41e83 View commit details
    Browse the repository at this point in the history

  2. successfully transfer wg -> occ_number and get correct result in Mull… 

    …er_XC
    @JGHan7
    JGHan7 committed Mar 4, 2024
    Configuration menu
    Copy the full SHA
    46688de View commit details
    Browse the repository at this point in the history

Commits on Mar 5, 2024

  1. modifying some variable names, function names and comments (for wg ->… 

    … occNum)
    @JGHan7
    JGHan7 committed Mar 5, 2024
    Configuration menu
    Copy the full SHA
    aa35d9f View commit details
    Browse the repository at this point in the history

Commits on Mar 7, 2024

  1. add module_rdmft and copy code here working successfully

    @JGHan7
    JGHan7 committed Mar 7, 2024
    Configuration menu
    Copy the full SHA
    18f4a22 View commit details
    Browse the repository at this point in the history

  2. delete rdmft_test.h/.cpp files in module_hamilt_lcao/... and modify c… 

    …orresponding CMakeLists.txt
    @JGHan7
    JGHan7 committed Mar 7, 2024
    Configuration menu
    Copy the full SHA
    4ab0d04 View commit details
    Browse the repository at this point in the history

Commits on Mar 11, 2024

  1. add rdmft.h, rdmft.cpp, rdmft_tools.cpp files to create class RDMFT

    @JGHan7
    JGHan7 committed Mar 11, 2024
    Configuration menu
    Copy the full SHA
    ab3d552 View commit details
    Browse the repository at this point in the history

  2. just save. In the process of factor function rdmft_cal() -> class RDMFT

    @JGHan7
    JGHan7 committed Mar 11, 2024
    Configuration menu
    Copy the full SHA
    d339946 View commit details
    Browse the repository at this point in the history

Commits on Mar 12, 2024

  1. modify rdmft_solver in esolver_ks_lcao.h/.cpp

    @JGHan7
    JGHan7 committed Mar 12, 2024
    Configuration menu
    Copy the full SHA
    cb82c05 View commit details
    Browse the repository at this point in the history

Commits on Mar 13, 2024

  1. push with compile error in cal_dm.h( psiMulPsiMpi() function with the… 

    … same name is wrong )
    @JGHan7
    JGHan7 committed Mar 13, 2024
    Configuration menu
    Copy the full SHA
    de94f6f View commit details
    Browse the repository at this point in the history

Commits on Mar 14, 2024

  1. add class rdmft and do rdmft_solver.init() successfully, next step is… 

    … init V_TV, V_XC...
    @JGHan7
    JGHan7 committed Mar 14, 2024
    Configuration menu
    Copy the full SHA
    c0eb22a View commit details
    Browse the repository at this point in the history

  2. successfully move functions of class RDMFT to rdmft.cpp

    @JGHan7
    JGHan7 committed Mar 14, 2024
    Configuration menu
    Copy the full SHA
    29462f0 View commit details
    Browse the repository at this point in the history

Commits on Mar 15, 2024

  1. just save

    @JGHan7
    JGHan7 committed Mar 15, 2024
    Configuration menu
    Copy the full SHA
    e1639b3 View commit details
    Browse the repository at this point in the history

  2. just save

    @JGHan7
    JGHan7 committed Mar 15, 2024
    Configuration menu
    Copy the full SHA
    c33010a View commit details
    Browse the repository at this point in the history

  3. factor function rdmft_cal() -> class RDMFT and with running error

    @JGHan7
    JGHan7 committed Mar 15, 2024
    Configuration menu
    Copy the full SHA
    e6f5cdc View commit details
    Browse the repository at this point in the history

  4. just save

    @JGHan7
    JGHan7 committed Mar 15, 2024
    Configuration menu
    Copy the full SHA
    55a8b39 View commit details
    Browse the repository at this point in the history

Commits on Mar 16, 2024

  1. Factor: transfer function rdmft_cal() -> class RDMFT and run in after… 

    …scf() successfully
    @JGHan7
    JGHan7 committed Mar 16, 2024
    Configuration menu
    Copy the full SHA
    ec31ad1 View commit details
    Browse the repository at this point in the history

  2. just save

    @JGHan7
    JGHan7 committed Mar 16, 2024
    Configuration menu
    Copy the full SHA
    4a18ca9 View commit details
    Browse the repository at this point in the history

  3. now get V_local in eiter, next step move it to istep, i.e. together w… 

    …ith T_nonlocal
    @JGHan7
    JGHan7 committed Mar 16, 2024
    Configuration menu
    Copy the full SHA
    fc7aa6e View commit details
    Browse the repository at this point in the history

  4. move the obtaining of V_local from elec-step to ion-step

    @JGHan7
    JGHan7 committed Mar 16, 2024
    Configuration menu
    Copy the full SHA
    6d97a8b View commit details
    Browse the repository at this point in the history

  5. successfully find where to do update_ion()

    @JGHan7
    JGHan7 committed Mar 16, 2024
    Configuration menu
    Copy the full SHA
    01b486b View commit details
    Browse the repository at this point in the history

  6. class RDMFT get correct E_TV and E_hartree, but E_XC=0.0

    @JGHan7
    JGHan7 committed Mar 16, 2024
    Configuration menu
    Copy the full SHA
    ce1cd9a View commit details
    Browse the repository at this point in the history

Commits on Mar 17, 2024

  1. Factor: complete func rdmft_cal() -> class RDMFT and find where to us… 

    …e the RDMFT class object rdmft_solver appropriately
    @JGHan7
    JGHan7 committed Mar 17, 2024
    Configuration menu
    Copy the full SHA
    f68a3a4 View commit details
    Browse the repository at this point in the history

  2. save

    @JGHan7
    JGHan7 committed Mar 17, 2024
    Configuration menu
    Copy the full SHA
    2016a9c View commit details
    Browse the repository at this point in the history

Commits on Mar 19, 2024

  1. save for debug

    @JGHan7
    JGHan7 committed Mar 19, 2024
    Configuration menu
    Copy the full SHA
    c8a0680 View commit details
    Browse the repository at this point in the history

  2. Fix: fix bug in HkPsi(), transfer 'T'->'C'

    @JGHan7
    JGHan7 committed Mar 19, 2024
    Configuration menu
    Copy the full SHA
    e11009f View commit details
    Browse the repository at this point in the history

Commits on Mar 20, 2024

  1. save

    @JGHan7
    JGHan7 committed Mar 20, 2024
    Configuration menu
    Copy the full SHA
    17faaa5 View commit details
    Browse the repository at this point in the history

  2. Fix: fix nk_total in class RDMFT depend on the Symmetry::symm_flag

    @JGHan7
    JGHan7 committed Mar 20, 2024
    Configuration menu
    Copy the full SHA
    40da285 View commit details
    Browse the repository at this point in the history

  3. save

    @JGHan7
    JGHan7 committed Mar 20, 2024
    Configuration menu
    Copy the full SHA
    f96c8c5 View commit details
    Browse the repository at this point in the history

Commits on Mar 22, 2024

  1. test different branch

    @JGHan7
    JGHan7 committed Mar 22, 2024
    Configuration menu
    Copy the full SHA
    2b4ecfd View commit details
    Browse the repository at this point in the history

Commits on Apr 8, 2024

  1. add Dell_abaInstall.sh for Dell_server

    @JGHan7
    JGHan7 committed Apr 8, 2024
    Configuration menu
    Copy the full SHA
    9cb16b8 View commit details
    Browse the repository at this point in the history

Commits on Sep 6, 2024

  1. modify module_rdmft to latest version

    @JGHan7
    JGHan7 committed Sep 6, 2024
    Configuration menu
    Copy the full SHA
    6167846 View commit details
    Browse the repository at this point in the history

  2. just save for updating branch rdmft

    @JGHan7
    JGHan7 committed Sep 6, 2024
    Configuration menu
    Copy the full SHA
    ac00ce4 View commit details
    Browse the repository at this point in the history

  3. update module_xc for rdmft(WP22,CWP22 and so on)

    @JGHan7
    JGHan7 committed Sep 6, 2024
    Configuration menu
    Copy the full SHA
    787eac6 View commit details
    Browse the repository at this point in the history

Commits on Oct 8, 2024

  1. Fix memory bug in XC_Functional_Libxc::cal_gdr()

    @PeizeLin
    PeizeLin committed Oct 8, 2024
    Configuration menu
    Copy the full SHA
    4f35e36 View commit details
    Browse the repository at this point in the history

Commits on Oct 9, 2024

  1. merge to abacus-v3.7.5, but don't debug(many, because many functions … 

    …and interfaces have changed)
    @JGHan7
    JGHan7 committed Oct 9, 2024
    Configuration menu
    Copy the full SHA
    e0f5436 View commit details
    Browse the repository at this point in the history

Commits on Oct 10, 2024

  1. Refactor XC_Functional_Libxc::convert_vtxc_v()

    @PeizeLin
    PeizeLin committed Oct 10, 2024
    Configuration menu
    Copy the full SHA
    1e79ca3 View commit details
    Browse the repository at this point in the history

  2. merge to abacus-v3.7850 but don't debug(many, because many functions … 

    …and interfaces have changed). The scaling_factor_xc issue is not handled
    @JGHan7
    JGHan7 committed Oct 10, 2024
    Configuration menu
    Copy the full SHA
    1c9712a View commit details
    Browse the repository at this point in the history

  3. merge to abacus-v3.8.0 but don't debug(many, because many functions a… 

    …nd interfaces have changed). The scaling_factor_xc issue is not handled
    @JGHan7
    JGHan7 committed Oct 10, 2024
    Configuration menu
    Copy the full SHA
    4f0e78e View commit details
    Browse the repository at this point in the history

  4. Merge branch 'convert_vtxc_v' of https://gitee.com/linpeize/abacus-de… 

    …velop into rdmft
    @JGHan7
    JGHan7 committed Oct 10, 2024
    Configuration menu
    Copy the full SHA
    5778743 View commit details
    Browse the repository at this point in the history

  5. merge to abacus-v3.8.0 and add scaling_factor in libxc_cpp files

    @JGHan7
    JGHan7 committed Oct 10, 2024
    Configuration menu
    Copy the full SHA
    802d141 View commit details
    Browse the repository at this point in the history

  6. merge to abacus-v3.8.0 and debug is not finished

    @JGHan7
    JGHan7 committed Oct 10, 2024
    Configuration menu
    Copy the full SHA
    85c4833 View commit details
    Browse the repository at this point in the history

Commits on Oct 11, 2024

  1. just save

    @JGHan7
    JGHan7 committed Oct 11, 2024
    Configuration menu
    Copy the full SHA
    c1c8d76 View commit details
    Browse the repository at this point in the history

Commits on Oct 12, 2024

  1. just save

    @JGHan7
    JGHan7 committed Oct 12, 2024
    Configuration menu
    Copy the full SHA
    abc17af View commit details
    Browse the repository at this point in the history

  2. after merging into abacus-v3.8.0, the first compilation passed, but t… 

    …he program has not been run yet
    @JGHan7
    JGHan7 committed Oct 12, 2024
    Configuration menu
    Copy the full SHA
    5669f69 View commit details
    Browse the repository at this point in the history

Commits on Oct 14, 2024

  1. after merging to abacus-v3.8.0, the program ran successfully for the … 

    …first time, but the call of V_exx was not correct.
    @JGHan7
    JGHan7 committed Oct 14, 2024
    Configuration menu
    Copy the full SHA
    52f4412 View commit details
    Browse the repository at this point in the history

Commits on Oct 15, 2024

  1. just save

    @JGHan7
    JGHan7 committed Oct 15, 2024
    Configuration menu
    Copy the full SHA
    24ff6a7 View commit details
    Browse the repository at this point in the history

  2. just save

    @JGHan7
    JGHan7 committed Oct 15, 2024
    Configuration menu
    Copy the full SHA
    1b2dd3a View commit details
    Browse the repository at this point in the history

Commits on Oct 16, 2024

  1. just save

    @JGHan7
    JGHan7 committed Oct 16, 2024
    Configuration menu
    Copy the full SHA
    b55b13a View commit details
    Browse the repository at this point in the history

  2. the Vexx may have error when symmetry==1, skip it and continue do my … 

    …own code
    @JGHan7
    JGHan7 committed Oct 16, 2024
    Configuration menu
    Copy the full SHA
    16c4b8b View commit details
    Browse the repository at this point in the history

  3. add parameters used in rdmft in input_parameters.h and so on

    @JGHan7
    JGHan7 committed Oct 16, 2024
    Configuration menu
    Copy the full SHA
    aa7a4d9 View commit details
    Browse the repository at this point in the history

  4. merge all rdmft-code to abacus-v3.8.0, next step is debug and test

    @JGHan7
    JGHan7 committed Oct 16, 2024
    Configuration menu
    Copy the full SHA
    4c44b46 View commit details
    Browse the repository at this point in the history

Commits on Oct 17, 2024

  1. debug now ,some energy is little different from abacus

    @JGHan7
    JGHan7 committed Oct 17, 2024
    Configuration menu
    Copy the full SHA
    fcd682b View commit details
    Browse the repository at this point in the history

  2. Merge branch 'develop' of https://gitee.com/deepmodeling/abacus-develop… 

    … into rdmft
    @JGHan7
    JGHan7 committed Oct 17, 2024
    Configuration menu
    Copy the full SHA
    ed133cb View commit details
    Browse the repository at this point in the history

  3. merge to the latest aABACUS

    @JGHan7
    JGHan7 committed Oct 17, 2024
    Configuration menu
    Copy the full SHA
    7649263 View commit details
    Browse the repository at this point in the history

  4. Fix the bug caused by merging the latest ABAUCS, need to test other b… 

    …ugs such as wp22, cwp22 and the difference of energy
    @JGHan7
    JGHan7 committed Oct 17, 2024
    Configuration menu
    Copy the full SHA
    3cbf187 View commit details
    Browse the repository at this point in the history

Commits on Oct 22, 2024

  1. merge to ABACUS-v3.8.1, 2024-10-22

    @JGHan7
    JGHan7 committed Oct 22, 2024
    Configuration menu
    Copy the full SHA
    4ebc6c1 View commit details
    Browse the repository at this point in the history

  2. just save

    @JGHan7
    JGHan7 committed Oct 22, 2024
    Configuration menu
    Copy the full SHA
    8c5ea60 View commit details
    Browse the repository at this point in the history

  3. add XC-functional BLYP_LIBXC and BLYP_LR to test

    @JGHan7
    JGHan7 committed Oct 22, 2024
    Configuration menu
    Copy the full SHA
    6441a65 View commit details
    Browse the repository at this point in the history

  4. stop tracking abaInstall_HZWpara.sh

    @JGHan7
    JGHan7 committed Oct 22, 2024
    Configuration menu
    Copy the full SHA
    424efc2 View commit details
    Browse the repository at this point in the history

  5. Merge remote-tracking branch 'upstream/develop' into rdmft

    @JGHan7
    JGHan7 committed Oct 22, 2024
    Configuration menu
    Copy the full SHA
    55d56c7 View commit details
    Browse the repository at this point in the history

  6. just save

    @JGHan7
    JGHan7 committed Oct 22, 2024
    Configuration menu
    Copy the full SHA
    d10ac66 View commit details
    Browse the repository at this point in the history

  7. just save

    @JGHan7
    JGHan7 committed Oct 22, 2024
    Configuration menu
    Copy the full SHA
    0b20c6c View commit details
    Browse the repository at this point in the history

  8. save

    @JGHan7
    JGHan7 committed Oct 22, 2024
    Configuration menu
    Copy the full SHA
    4058957 View commit details
    Browse the repository at this point in the history

  9. just save

    @JGHan7
    JGHan7 committed Oct 22, 2024
    Configuration menu
    Copy the full SHA
    c904262 View commit details
    Browse the repository at this point in the history

  10. modify cmake/FindELPA.cmake

    @JGHan7
    JGHan7 committed Oct 22, 2024
    Configuration menu
    Copy the full SHA
    755b828 View commit details
    Browse the repository at this point in the history

  11. save

    @JGHan7
    JGHan7 committed Oct 22, 2024
    Configuration menu
    Copy the full SHA
    06f5865 View commit details
    Browse the repository at this point in the history

  12. add RDMFT(Reduced Density Matrix Functional Theory) code

    @JGHan7
    JGHan7 committed Oct 22, 2024
    Configuration menu
    Copy the full SHA
    d18fc5c View commit details
    Browse the repository at this point in the history

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

    @pre-commit-ci-lite
    pre-commit-ci-lite[bot] authored Oct 22, 2024
    Configuration menu
    Copy the full SHA
    0dac83c View commit details
    Browse the repository at this point in the history

Commits on Oct 23, 2024

  1. Merge branch 'develop' into rdmft_PR

    @mohanchen
    mohanchen authored Oct 23, 2024
    Configuration menu
    Copy the full SHA
    e754f5f View commit details
    Browse the repository at this point in the history

  2. delete lib64/ and include/

    @JGHan7
    JGHan7 committed Oct 23, 2024
    Configuration menu
    Copy the full SHA
    00fc015 View commit details
    Browse the repository at this point in the history

  3. delete some production code and modify some variable/function names

    @JGHan7
    JGHan7 committed Oct 23, 2024
    Configuration menu
    Copy the full SHA
    cbcfb7b View commit details
    Browse the repository at this point in the history

  4. Merge branch 'develop' into rdmft_PR

    @mohanchen
    mohanchen authored Oct 23, 2024
    Configuration menu
    Copy the full SHA
    490d14e View commit details
    Browse the repository at this point in the history

  5. save

    @JGHan7
    JGHan7 committed Oct 23, 2024
    Configuration menu
    Copy the full SHA
    c24725d View commit details
    Browse the repository at this point in the history

  6. Merge branch 'develop' of https://gitee.com/deepmodeling/abacus-develop… 

    … into rdmft
    @JGHan7
    JGHan7 committed Oct 23, 2024
    Configuration menu
    Copy the full SHA
    6c0dca4 View commit details
    Browse the repository at this point in the history

  7. merge to the latest abacus

    @JGHan7
    JGHan7 committed Oct 23, 2024
    Configuration menu
    Copy the full SHA
    3df7b0c View commit details
    Browse the repository at this point in the history

  8. merge and modify rdmft_PR branch

    @JGHan7
    JGHan7 committed Oct 23, 2024
    Configuration menu
    Copy the full SHA
    8f02b0a View commit details
    Browse the repository at this point in the history

  9. Merge branch 'rdmft_PR' of github.com:JGHan7/abacus-develop into rdmf… 

    …t_PR
    @JGHan7
    JGHan7 committed Oct 23, 2024
    Configuration menu
    Copy the full SHA
    5259994 View commit details
    Browse the repository at this point in the history

Commits on Oct 24, 2024

  1. just save

    @JGHan7
    JGHan7 committed Oct 24, 2024
    Configuration menu
    Copy the full SHA
    7370ba2 View commit details
    Browse the repository at this point in the history

  2. add tests for rdmft

    @JGHan7
    JGHan7 committed Oct 24, 2024
    Configuration menu
    Copy the full SHA
    d9e89f0 View commit details
    Browse the repository at this point in the history

  3. Merge branch 'develop' of https://gitee.com/deepmodeling/abacus-develop… 

    … into rdmft
    @JGHan7
    JGHan7 committed Oct 24, 2024
    Configuration menu
    Copy the full SHA
    4e542de View commit details
    Browse the repository at this point in the history

  4. change branch from rdmft to rdmft_PR, prepare for PR

    @JGHan7
    JGHan7 committed Oct 24, 2024
    Configuration menu
    Copy the full SHA
    ab5a514 View commit details
    Browse the repository at this point in the history

  5. recover accidentally deleted files

    @JGHan7
    JGHan7 committed Oct 24, 2024
    Configuration menu
    Copy the full SHA
    af28473 View commit details
    Browse the repository at this point in the history

Commits on Oct 25, 2024

  1. move rdmft related functions and their calls from esolver_ks to esolv… 

    …er_ks_lcao, and so on
    @JGHan7
    JGHan7 committed Oct 25, 2024
    Configuration menu
    Copy the full SHA
    641a9a0 View commit details
    Browse the repository at this point in the history

  2. Merge branch 'develop' of https://gitee.com/deepmodeling/abacus-develop… 

    … into rdmft
    @JGHan7
    JGHan7 committed Oct 25, 2024
    Configuration menu
    Copy the full SHA
    0040b42 View commit details
    Browse the repository at this point in the history

  3. save

    @JGHan7
    JGHan7 committed Oct 25, 2024
    Configuration menu
    Copy the full SHA
    1c1d006 View commit details
    Browse the repository at this point in the history

  4. save

    @JGHan7
    JGHan7 committed Oct 25, 2024
    Configuration menu
    Copy the full SHA
    a45138b View commit details
    Browse the repository at this point in the history

  5. save

    @JGHan7
    JGHan7 committed Oct 25, 2024
    Configuration menu
    Copy the full SHA
    600abc0 View commit details
    Browse the repository at this point in the history

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

    @pre-commit-ci-lite
    pre-commit-ci-lite[bot] authored Oct 25, 2024
    Configuration menu
    Copy the full SHA
    b90f546 View commit details
    Browse the repository at this point in the history

  7. add '#ifdef __MPI', delete run_rdmft() and so on

    @JGHan7
    JGHan7 committed Oct 25, 2024
    Configuration menu
    Copy the full SHA
    0796389 View commit details
    Browse the repository at this point in the history

  8. just save

    @JGHan7
    JGHan7 committed Oct 25, 2024
    Configuration menu
    Copy the full SHA
    3c13b1a View commit details
    Browse the repository at this point in the history

  9. prepare for PR

    @JGHan7
    JGHan7 committed Oct 25, 2024
    Configuration menu
    Copy the full SHA
    d0b366c View commit details
    Browse the repository at this point in the history

  10. prepare for PR

    @JGHan7
    JGHan7 committed Oct 25, 2024
    Configuration menu
    Copy the full SHA
    7d47d0a View commit details
    Browse the repository at this point in the history

  11. Merge branch 'rdmft' into rdmft_PR

    @JGHan7
    JGHan7 committed Oct 25, 2024
    Configuration menu
    Copy the full SHA
    278ea05 View commit details
    Browse the repository at this point in the history

  12. save

    @JGHan7
    JGHan7 committed Oct 25, 2024
    Configuration menu
    Copy the full SHA
    061a9c3 View commit details
    Browse the repository at this point in the history

  13. debug

    @JGHan7
    JGHan7 committed Oct 25, 2024
    Configuration menu
    Copy the full SHA
    909f291 View commit details
    Browse the repository at this point in the history

Commits on Oct 26, 2024

  1. add if(ENABLE_LCAO) in rdmft/CMakeLists.txt

    @JGHan7
    JGHan7 committed Oct 26, 2024
    Configuration menu
    Copy the full SHA
    4d0851d View commit details
    Browse the repository at this point in the history

  2. Merge branch 'develop' of https://gitee.com/deepmodeling/abacus-develop… 

    … into rdmft
    @JGHan7
    JGHan7 committed Oct 26, 2024
    Configuration menu
    Copy the full SHA
    7c6c782 View commit details
    Browse the repository at this point in the history

  3. save

    @JGHan7
    JGHan7 committed Oct 26, 2024
    Configuration menu
    Copy the full SHA
    c531c38 View commit details
    Browse the repository at this point in the history

  4. save

    @JGHan7
    JGHan7 committed Oct 26, 2024
    Configuration menu
    Copy the full SHA
    32c9ecb View commit details
    Browse the repository at this point in the history

  5. Merge branch 'rdmft' of gitlab.com:JGHan7/rdmft-abacus into rdmft

    @JGHan7
    JGHan7 committed Oct 26, 2024
    Configuration menu
    Copy the full SHA
    025b199 View commit details
    Browse the repository at this point in the history

  6. prepare for PR

    @JGHan7
    JGHan7 committed Oct 26, 2024
    Configuration menu
    Copy the full SHA
    a0e7a02 View commit details
    Browse the repository at this point in the history

  7. fix compile problem

    @maki49
    maki49 committed Oct 26, 2024
    Configuration menu
    Copy the full SHA
    5223952 View commit details
    Browse the repository at this point in the history

  8. Merge pull request #1 from maki49/rdmft_PR 

    fix compile problem
    @JGHan7
    JGHan7 authored Oct 26, 2024
    Configuration menu
    Copy the full SHA
    c74d4c6 View commit details
    Browse the repository at this point in the history

  9. save

    @JGHan7
    JGHan7 committed Oct 26, 2024
    Configuration menu
    Copy the full SHA
    3a2d9a5 View commit details
    Browse the repository at this point in the history

  10. modify the error in module_io/test/read_input_ptest.cpp

    @JGHan7
    JGHan7 committed Oct 26, 2024
    Configuration menu
    Copy the full SHA
    0803f58 View commit details
    Browse the repository at this point in the history

  11. prepare for PR

    @JGHan7
    JGHan7 committed Oct 26, 2024
    Configuration menu
    Copy the full SHA
    d2e2640 View commit details
    Browse the repository at this point in the history

Commits on Oct 27, 2024

  1. save

    @JGHan7
    JGHan7 committed Oct 27, 2024
    Configuration menu
    Copy the full SHA
    588e0e4 View commit details
    Browse the repository at this point in the history

  2. add symmetry calculation of exx in rdmft

    @JGHan7
    JGHan7 committed Oct 27, 2024
    Configuration menu
    Copy the full SHA
    e0ba750 View commit details
    Browse the repository at this point in the history

  3. add test in esolver_ks_lcao.cpp, function after_scf(): update exx to … 

    …test the exx_energy get by rdmft is exactly equal to exx_energy by abacus
    @JGHan7
    JGHan7 committed Oct 27, 2024
    Configuration menu
    Copy the full SHA
    e23a0e9 View commit details
    Browse the repository at this point in the history

  4. delete rdmft_test.h/.cpp

    @JGHan7
    JGHan7 committed Oct 27, 2024
    Configuration menu
    Copy the full SHA
    178f039 View commit details
    Browse the repository at this point in the history

  5. delete the test for exx in esolver_ks_lcao.cpp, after_scf(

    @JGHan7
    JGHan7 committed Oct 27, 2024
    Configuration menu
    Copy the full SHA
    dd78eef View commit details
    Browse the repository at this point in the history

  6. update test with symmetry, tests/integrate/1001_NO_Si2_dzp_rdmft

    @JGHan7
    JGHan7 committed Oct 27, 2024
    Configuration menu
    Copy the full SHA
    0a72e69 View commit details
    Browse the repository at this point in the history

  7. prepare for PR

    @JGHan7
    JGHan7 committed Oct 27, 2024
    Configuration menu
    Copy the full SHA
    28b8e58 View commit details
    Browse the repository at this point in the history

  8. save

    @JGHan7
    JGHan7 committed Oct 27, 2024
    Configuration menu
    Copy the full SHA
    ea575ed View commit details
    Browse the repository at this point in the history

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

    @pre-commit-ci-lite
    pre-commit-ci-lite[bot] authored Oct 27, 2024
    Configuration menu
    Copy the full SHA
    80545b8 View commit details
    Browse the repository at this point in the history

Commits on Oct 29, 2024

  1. save

    @JGHan7
    JGHan7 committed Oct 29, 2024
    Configuration menu
    Copy the full SHA
    2aa8c2b View commit details
    Browse the repository at this point in the history

  2. delete the new ord_file in tests/

    @JGHan7
    JGHan7 committed Oct 29, 2024
    Configuration menu
    Copy the full SHA
    73a4eae View commit details
    Browse the repository at this point in the history

  3. last save befor move cal_V_ TV/hartree/XC from rdmft.cpp to cal_V_rdm… 

    …ft.cpp
    @JGHan7
    JGHan7 committed Oct 29, 2024
    Configuration menu
    Copy the full SHA
    51657ad View commit details
    Browse the repository at this point in the history

  4. last save before move the functions about update_state from rdmft.cpp… 

    … to update_state_rdmft.cpp
    @JGHan7
    JGHan7 committed Oct 29, 2024
    Configuration menu
    Copy the full SHA
    a4597be View commit details
    Browse the repository at this point in the history

  5. save

    @JGHan7
    JGHan7 committed Oct 29, 2024
    Configuration menu
    Copy the full SHA
    1aca681 View commit details
    Browse the repository at this point in the history

  6. save

    @JGHan7
    JGHan7 committed Oct 29, 2024
    Configuration menu
    Copy the full SHA
    99823cf View commit details
    Browse the repository at this point in the history

  7. Merge branch 'develop' of https://gitee.com/deepmodeling/abacus-develop… 

    … into rdmft
    @JGHan7
    JGHan7 committed Oct 29, 2024
    Configuration menu
    Copy the full SHA
    9b6b43d View commit details
    Browse the repository at this point in the history

  8. prepare for PR

    @JGHan7
    JGHan7 committed Oct 29, 2024
    Configuration menu
    Copy the full SHA
    73d97e8 View commit details
    Browse the repository at this point in the history

  9. Merge branch 'rdmft_PR' of github.com:JGHan7/abacus-develop into rdmf… 

    …t_PR
    @JGHan7
    JGHan7 committed Oct 29, 2024
    Configuration menu
    Copy the full SHA
    69551e2 View commit details
    Browse the repository at this point in the history

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

    @pre-commit-ci-lite
    pre-commit-ci-lite[bot] authored Oct 29, 2024
    Configuration menu
    Copy the full SHA
    5a9febe View commit details
    Browse the repository at this point in the history

Commits on Nov 1, 2024

  1. Merge branch 'develop' into rdmft_PR

    @mohanchen
    mohanchen authored Nov 1, 2024
    Configuration menu
    Copy the full SHA
    f977c2d View commit details
    Browse the repository at this point in the history

  2. save

    @JGHan7
    JGHan7 committed Nov 1, 2024
    Configuration menu
    Copy the full SHA
    3019e9a View commit details
    Browse the repository at this point in the history

Commits on Nov 4, 2024

  1. modify ab_initio_type to bool rdmft

    @JGHan7
    JGHan7 committed Nov 4, 2024
    Configuration menu
    Copy the full SHA
    65b45fb View commit details
    Browse the repository at this point in the history

  2. Merge branch 'develop' of https://gitee.com/deepmodeling/abacus-develop… 

    … into rdmft
    @JGHan7
    JGHan7 committed Nov 4, 2024
    Configuration menu
    Copy the full SHA
    9f9863f View commit details
    Browse the repository at this point in the history

  3. save

    @JGHan7
    JGHan7 committed Nov 4, 2024
    Configuration menu
    Copy the full SHA
    b13bc06 View commit details
    Browse the repository at this point in the history

  4. Fix: let nk_total *= nspin, in rdmft

    @JGHan7
    JGHan7 committed Nov 4, 2024
    Configuration menu
    Copy the full SHA
    e432d86 View commit details
    Browse the repository at this point in the history

  5. modified according to Mr. Chen's suggestion

    @JGHan7
    JGHan7 committed Nov 4, 2024
    Configuration menu
    Copy the full SHA
    8996e78 View commit details
    Browse the repository at this point in the history

  6. save

    @JGHan7
    JGHan7 committed Nov 4, 2024
    Configuration menu
    Copy the full SHA
    9db254c View commit details
    Browse the repository at this point in the history

  7. prepare for PR

    @JGHan7
    JGHan7 committed Nov 4, 2024
    Configuration menu
    Copy the full SHA
    59371ce View commit details
    Browse the repository at this point in the history

  8. Merge branch 'rdmft_PR' of github.com:JGHan7/abacus-develop into rdmf… 

    …t_PR
    @JGHan7
    JGHan7 committed Nov 4, 2024
    Configuration menu
    Copy the full SHA
    e1d3a77 View commit details
    Browse the repository at this point in the history

Commits on Nov 5, 2024

  1. Merge branch 'develop' into rdmft_PR

    @mohanchen
    mohanchen authored Nov 5, 2024
    Configuration menu
    Copy the full SHA
    db647d7 View commit details
    Browse the repository at this point in the history

  2. save

    @JGHan7
    JGHan7 committed Nov 5, 2024
    Configuration menu
    Copy the full SHA
    7061eb7 View commit details
    Browse the repository at this point in the history

Commits on Nov 6, 2024

  1. merge the latest abacus

    @JGHan7
    JGHan7 committed Nov 6, 2024
    Configuration menu
    Copy the full SHA
    50fe6d7 View commit details
    Browse the repository at this point in the history

Commits on Nov 14, 2024

  1. merge the latest abacus

    @JGHan7
    JGHan7 committed Nov 14, 2024
    Configuration menu
    Copy the full SHA
    cd41a28 View commit details
    Browse the repository at this point in the history

  2. merge the latest abacus

    @JGHan7
    JGHan7 committed Nov 14, 2024
    Configuration menu
    Copy the full SHA
    b8a89e0 View commit details
    Browse the repository at this point in the history

  3. Merge branch 'develop' of https://gitee.com/deepmodeling/abacus-develop… 

    … into rdmft
    @JGHan7
    JGHan7 committed Nov 14, 2024
    Configuration menu
    Copy the full SHA
    60403f5 View commit details
    Browse the repository at this point in the history

  4. prepare for PR

    @JGHan7
    JGHan7 committed Nov 14, 2024
    Configuration menu
    Copy the full SHA
    d65e8b1 View commit details
    Browse the repository at this point in the history

  5. Merge branch 'rdmft_PR' of github.com:JGHan7/abacus-develop into rdmf… 

    …t_PR
    @JGHan7
    JGHan7 committed Nov 14, 2024
    Configuration menu
    Copy the full SHA
    64ae540 View commit details
    Browse the repository at this point in the history

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

    @pre-commit-ci-lite
    pre-commit-ci-lite[bot] authored Nov 14, 2024
    Configuration menu
    Copy the full SHA
    aedb2fa View commit details
    Browse the repository at this point in the history