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add RDMFT(Reduced Density Matrix Functional Theory) code （Useful Information: for those who what to contribute codes to ABACUS, this is a good example) #5325

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merged 251 commits into from
Nov 27, 2024
Merged

add RDMFT(Reduced Density Matrix Functional Theory) code （Useful Information: for those who what to contribute codes to ABACUS, this is a good example) #5325

merged 251 commits into from
Nov 27, 2024
This pull request is big! We’re only showing the most recent 250 commits.

Commits on Dec 20, 2023

  1. 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...
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  2. first push with rdmft writed in abacus-v3.4.4

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  3. update README.md

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  4. update README.md again

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  5. 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
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Commits on Dec 21, 2023

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

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

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

    …be the error is occurred in processor 2
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  5. 2 processors is wrong but 6 processors is correct...

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  6. check 2 processors error

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Commits on Dec 22, 2023

  1. update, realize print Dmn in different processors

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

    …ntout has not been deleted yet
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  3. get the sum of different processors, that is, get the true total ener… 

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

    … psiDotPsi()
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Commits on Dec 24, 2023

  1. add some comments

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

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  3. just save

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Commits on Dec 28, 2023

  1. just save

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Commits on Dec 29, 2023

  1. last save before realizing gamma_only calculation

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  2. gamma_only calculation with errors

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  3. save with errors in gamma_only

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Commits on Dec 30, 2023

  1. gamma_only realization with errors in E_T+nonlocal

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Commits on Dec 31, 2023

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

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

    …it_m2D_ktoR()
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Commits on Jan 12, 2024

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

    …t in numerica meaning)
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  2. modify the namespace of rdmft_test files from hamilt to rdmft

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  3. error with using spilt_m2D_ktoR()

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

    …terface
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  5. merge with newest abacus-v3.5.0

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

    …have tested alpha=1.0, 0.95, 0.5
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Commits on Jan 13, 2024

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

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

    … V_XC.contributeHk(ik)
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  3. print data of tensor from Ds_XC

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  4. just save

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

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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
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  2. save

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Commits on Jan 15, 2024

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

    … in 6 nodes and 6 processors
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  2. Merge branch 'develop' of https://gitee.com/deepmodeling/abacus-develop… 

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

    …e printout need to be deleted
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Commits on Jan 16, 2024

  1. Print: last push before delete many printout

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  2. delete modifying in source code

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Commits on Jan 18, 2024

  1. Refactor: first add class RDMFT

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Commits on Jan 25, 2024

  1. save

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Commits on Feb 27, 2024

  1. get DM used for updating charge/rho

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Commits on Feb 28, 2024

  1. try to initial DMR of class DensityMatrix

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Commits on Mar 1, 2024

  1. save before modifying gint.cpp

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Commits on Mar 2, 2024

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

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  2. delete some comment

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Commits on Mar 4, 2024

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

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

    …er_XC
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Commits on Mar 5, 2024

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

    … occNum)
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Commits on Mar 7, 2024

  1. add module_rdmft and copy code here working successfully

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

    …orresponding CMakeLists.txt
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Commits on Mar 11, 2024

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

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

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Commits on Mar 12, 2024

  1. modify rdmft_solver in esolver_ks_lcao.h/.cpp

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Commits on Mar 13, 2024

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

    … same name is wrong )
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Commits on Mar 14, 2024

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

    … init V_TV, V_XC...
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  2. successfully move functions of class RDMFT to rdmft.cpp

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Commits on Mar 15, 2024

  1. just save

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  2. just save

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

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  4. just save

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Commits on Mar 16, 2024

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

    …scf() successfully
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  2. just save

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

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

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  5. successfully find where to do update_ion()

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

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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
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  2. save

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Commits on Mar 19, 2024

  1. save for debug

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

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Commits on Mar 20, 2024

  1. save

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

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  3. save

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Commits on Mar 22, 2024

  1. test different branch

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Commits on Apr 8, 2024

  1. add Dell_abaInstall.sh for Dell_server

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Commits on Sep 6, 2024

  1. modify module_rdmft to latest version

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  2. just save for updating branch rdmft

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

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Commits on Oct 8, 2024

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

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Commits on Oct 9, 2024

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

    …and interfaces have changed)
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Commits on Oct 10, 2024

  1. Refactor XC_Functional_Libxc::convert_vtxc_v()

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

    …velop into rdmft
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  5. merge to abacus-v3.8.0 and add scaling_factor in libxc_cpp files

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

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Commits on Oct 11, 2024

  1. just save

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Commits on Oct 12, 2024

  1. just save

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

    …he program has not been run yet
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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.
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Commits on Oct 15, 2024

  1. just save

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  2. just save

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Commits on Oct 16, 2024

  1. just save

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

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

    @JGHan7
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  4. merge all rdmft-code to abacus-v3.8.0, next step is debug and test

    @JGHan7
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Commits on Oct 17, 2024

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

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

    … into rdmft
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  3. merge to the latest aABACUS

    @JGHan7
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  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
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Commits on Oct 22, 2024

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

    @JGHan7
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  2. just save

    @JGHan7
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  3. add XC-functional BLYP_LIBXC and BLYP_LR to test

    @JGHan7
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  4. stop tracking abaInstall_HZWpara.sh

    @JGHan7
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  5. Merge remote-tracking branch 'upstream/develop' into rdmft

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  6. just save

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  7. just save

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  8. save

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  9. just save

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  10. modify cmake/FindELPA.cmake

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  11. save

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

    @JGHan7
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  13. [pre-commit.ci lite] apply automatic fixes

    @pre-commit-ci-lite
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Commits on Oct 23, 2024

  1. Merge branch 'develop' into rdmft_PR

    @mohanchen
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  2. delete lib64/ and include/

    @JGHan7
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  3. delete some production code and modify some variable/function names

    @JGHan7
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  4. Merge branch 'develop' into rdmft_PR

    @mohanchen
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  5. save

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

    … into rdmft
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  7. merge to the latest abacus

    @JGHan7
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  8. merge and modify rdmft_PR branch

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

    …t_PR
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Commits on Oct 24, 2024

  1. just save

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  2. add tests for rdmft

    @JGHan7
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  3. Merge branch 'develop' of https://gitee.com/deepmodeling/abacus-develop… 

    … into rdmft
    @JGHan7
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  4. change branch from rdmft to rdmft_PR, prepare for PR

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  5. recover accidentally deleted files

    @JGHan7
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Commits on Oct 25, 2024

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

    …er_ks_lcao, and so on
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  2. Merge branch 'develop' of https://gitee.com/deepmodeling/abacus-develop… 

    … into rdmft
    @JGHan7
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  3. save

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  4. save

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  5. save

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

    @pre-commit-ci-lite
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  7. add '#ifdef __MPI', delete run_rdmft() and so on

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  8. just save

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  9. prepare for PR

    @JGHan7
    JGHan7 committed Oct 25, 2024
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  10. prepare for PR

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  11. Merge branch 'rdmft' into rdmft_PR

    @JGHan7
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  12. save

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  13. debug

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Commits on Oct 26, 2024

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

    @JGHan7
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  2. Merge branch 'develop' of https://gitee.com/deepmodeling/abacus-develop… 

    … into rdmft
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    JGHan7 committed Oct 26, 2024
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  3. save

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    JGHan7 committed Oct 26, 2024
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  4. save

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

    @JGHan7
    JGHan7 committed Oct 26, 2024
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  6. prepare for PR

    @JGHan7
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  7. fix compile problem

    @maki49
    maki49 committed Oct 26, 2024
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  8. Merge pull request #1 from maki49/rdmft_PR 

    fix compile problem
    @JGHan7
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  9. save

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

    @JGHan7
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  11. prepare for PR

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Commits on Oct 27, 2024

  1. save

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  2. add symmetry calculation of exx in rdmft

    @JGHan7
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  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
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  4. delete rdmft_test.h/.cpp

    @JGHan7
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  5. delete the test for exx in esolver_ks_lcao.cpp, after_scf(

    @JGHan7
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  6. update test with symmetry, tests/integrate/1001_NO_Si2_dzp_rdmft

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  7. prepare for PR

    @JGHan7
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  8. save

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

    @pre-commit-ci-lite
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Commits on Oct 29, 2024

  1. save

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  2. delete the new ord_file in tests/

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

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

    … to update_state_rdmft.cpp
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  5. save

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  6. save

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

    … into rdmft
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  8. prepare for PR

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

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

    @pre-commit-ci-lite
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Commits on Nov 1, 2024

  1. Merge branch 'develop' into rdmft_PR

    @mohanchen
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  2. save

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Commits on Nov 4, 2024

  1. modify ab_initio_type to bool rdmft

    @JGHan7
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  2. Merge branch 'develop' of https://gitee.com/deepmodeling/abacus-develop… 

    … into rdmft
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  3. save

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

    @JGHan7
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  5. modified according to Mr. Chen's suggestion

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  6. save

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  7. prepare for PR

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

    …t_PR
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Commits on Nov 5, 2024

  1. Merge branch 'develop' into rdmft_PR

    @mohanchen
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  2. save

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Commits on Nov 6, 2024

  1. merge the latest abacus

    @JGHan7
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Commits on Nov 14, 2024

  1. merge the latest abacus

    @JGHan7
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  2. merge the latest abacus

    @JGHan7
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  3. Merge branch 'develop' of https://gitee.com/deepmodeling/abacus-develop… 

    … into rdmft
    @JGHan7
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  4. prepare for PR

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

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

    @pre-commit-ci-lite
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Commits on Nov 15, 2024

  1. save

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  2. merge the latest abacus

    @JGHan7
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  3. add some tests for rdmft

    @JGHan7
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  4. Merge branch 'develop' of https://gitee.com/deepmodeling/abacus-develop… 

    … into rdmft
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  5. save

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    JGHan7 committed Nov 15, 2024
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  6. prepare for PR

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    JGHan7 committed Nov 15, 2024
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  7. Merge branch 'rdmft_PR' of github.com:JGHan7/abacus-develop into rdmf… 

    …t_PR
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    JGHan7 committed Nov 15, 2024
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  8. save

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    JGHan7 committed Nov 15, 2024
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  9. [pre-commit.ci lite] apply automatic fixes

    @pre-commit-ci-lite
    pre-commit-ci-lite[bot] authored Nov 15, 2024
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Commits on Nov 16, 2024

  1. reduce calculation time of tests: rdmft

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    JGHan7 committed Nov 16, 2024
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  2. modify some comments

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    JGHan7 committed Nov 16, 2024
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  3. Merge branch 'develop' of https://gitee.com/deepmodeling/abacus-develop… 

    … into rdmft
    @JGHan7
    JGHan7 committed Nov 16, 2024
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  4. prepare for PR

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    JGHan7 committed Nov 16, 2024
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  5. Merge branch 'rdmft_PR' of github.com:JGHan7/abacus-develop into rdmf… 

    …t_PR
    @JGHan7
    JGHan7 committed Nov 16, 2024
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  6. modify tests

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    JGHan7 committed Nov 16, 2024
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  7. save

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    JGHan7 committed Nov 16, 2024
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  8. prepare for PR

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    JGHan7 committed Nov 16, 2024
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Commits on Nov 20, 2024

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

    … into rdmft
    @JGHan7
    JGHan7 committed Nov 20, 2024
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  2. modify class RDMFT

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    JGHan7 committed Nov 20, 2024
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  3. save

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  4. modify Comments

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

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    JGHan7 committed Nov 20, 2024
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  6. save

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  7. prepare for PR

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  8. save

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Commits on Nov 21, 2024

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

    … into rdmft
    @JGHan7
    JGHan7 committed Nov 21, 2024
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  2. save

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    JGHan7 committed Nov 21, 2024
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  3. Merge branch 'rdmft' of https://gitlab.com/JGHan7/rdmft-abacus into r… 

    …dmft
    @JGHan7
    JGHan7 committed Nov 21, 2024
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  4. prepare for PR

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    JGHan7 committed Nov 21, 2024
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  5. save

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  6. Merge branch 'rdmft' into rdmft_PR

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    JGHan7 committed Nov 21, 2024
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Commits on Nov 22, 2024

  1. Merge branch 'develop' into rdmft_PR

    @WHUweiqingzhou
    WHUweiqingzhou authored Nov 22, 2024
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Commits on Nov 23, 2024

  1. save

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

    … into rdmft
    @JGHan7
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  3. Merge branch 'rdmft' into rdmft_PR

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

    …t_PR
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    JGHan7 committed Nov 23, 2024
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Commits on Nov 25, 2024

  1. modify

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    JGHan7 committed Nov 25, 2024
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  2. Merge branch 'develop' of https://gitee.com/deepmodeling/abacus-develop… 

    … into rdmft
    @JGHan7
    JGHan7 committed Nov 25, 2024
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  3. Merge branch 'rdmft' into rdmft_PR

    @JGHan7
    JGHan7 committed Nov 25, 2024
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  4. save

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    JGHan7 committed Nov 25, 2024
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  5. [pre-commit.ci lite] apply automatic fixes

    @pre-commit-ci-lite
    pre-commit-ci-lite[bot] authored Nov 25, 2024
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Commits on Nov 26, 2024

  1. add a comment in rdmft_cal_hamilt/V.cpp

    @JGHan7
    JGHan7 committed Nov 26, 2024
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  2. rename rdmft_cal_hamilt.cpp to rdmft_pot_mat.cpp

    @JGHan7
    JGHan7 committed Nov 26, 2024
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  3. Refactore psiDotPsi()

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    JGHan7 committed Nov 26, 2024
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  4. save

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    JGHan7 committed Nov 26, 2024
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  5. Merge branch 'develop' of https://gitee.com/deepmodeling/abacus-develop… 

    … into rdmft
    @JGHan7
    JGHan7 committed Nov 26, 2024
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  6. save

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    JGHan7 committed Nov 26, 2024
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  7. save

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    JGHan7 committed Nov 26, 2024
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  8. Merge remote-tracking branch 'upstream/develop' into rdmft

    @JGHan7
    JGHan7 committed Nov 26, 2024
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  9. Merge branch 'rdmft' into rdmft_PR

    @JGHan7
    JGHan7 committed Nov 26, 2024
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  10. Merge branch 'rdmft_PR' of github.com:JGHan7/abacus-develop into rdmf… 

    …t_PR
    @JGHan7
    JGHan7 committed Nov 26, 2024
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Commits on Nov 27, 2024

  1. save

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    JGHan7 committed Nov 27, 2024
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  2. Merge branch 'develop' of https://gitee.com/deepmodeling/abacus-develop… 

    … into rdmft
    @JGHan7
    JGHan7 committed Nov 27, 2024
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  3. Merge branch 'rdmft' into rdmft_PR

    @JGHan7
    JGHan7 committed Nov 27, 2024
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  4. Merge branch 'develop' into rdmft_PR

    @mohanchen
    mohanchen authored Nov 27, 2024
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