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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…e I do three for() to realize gemm and it doesn't support many processors...
…ll has two parameters don't pass), and pass in rdmft_cal() successfully
…Hartree, EXC_RDMFT = E_exx, but my Etotal doesn't include ion energy terms, etc.
…be the error is occurred in processor 2
…ntout has not been deleted yet
…rovided by HF_XCfunc or power_XCfunc
…t in numerica meaning)
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I'm so sorry. Since I don't know how to use GitHub, all my replies in the past month are in "pending" status, and only I can see them (I wonder why no one has ever replied to me...). |
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commit 6df9240 Author: Mohan Chen <[email protected]> Date: Thu Nov 28 16:06:55 2024 +0800 Update esolver_ks_lcao.cpp (deepmodeling#5632) commit 32f1547 Author: Mohan Chen <[email protected]> Date: Thu Nov 28 16:06:20 2024 +0800 Update rdmft_tools.cpp (deepmodeling#5629) commit 3c54bab Author: Mohan Chen <[email protected]> Date: Thu Nov 28 16:05:20 2024 +0800 Update rdmft.h (deepmodeling#5628) commit d236215 Author: Peng Xingliang <[email protected]> Date: Thu Nov 28 16:00:58 2024 +0800 Test: check if abacus end normally in CI test (deepmodeling#5634) * Test: check if abacus end normally in CI test * comment out 312_NO_GO_wfc_get_wf --------- Co-authored-by: root <pxlxingliang> commit 6445ace Author: Yu Liu <[email protected]> Date: Thu Nov 28 15:58:08 2024 +0800 docs: update SR docs (deepmodeling#5621) * docs: update SR docs * Refactor: remove useless var in get_s * docs: update docs * Docs: polish docs commit 2ae2288 Author: Qianrui Liu <[email protected]> Date: Thu Nov 28 15:57:33 2024 +0800 Refactor : Remove GlobalC::ppcell (deepmodeling#5622) * Refactor: remove GlobaC::ppcell * [pre-commit.ci lite] apply automatic fixes * fix compile * fix compile * fix bug * fix compile after merge --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com> commit cabc566 Author: liiutao <[email protected]> Date: Thu Nov 28 15:50:57 2024 +0800 Refactor:Remove GlobalC::ucell in module_cell (deepmodeling#5626) * modify the cell_index.h * update the ucell in set func * update the ucell test * update the build in print_info * update the postion of UnitCell * update file in the print_info commit c141e60 Author: Yu Liu <[email protected]> Date: Thu Nov 28 15:49:01 2024 +0800 Refactor: remove GlocalC::ucell in elecstate_energy_terms.cpp (deepmodeling#5630) * Refactor: remove GlocalC::ucell in elecstate_energy_terms.cpp * [pre-commit.ci lite] apply automatic fixes --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com> commit 772ca9e Author: Chen Nuo <[email protected]> Date: Thu Nov 28 15:47:52 2024 +0800 Test: Fix tests to work without MPI (deepmodeling#5631) commit e500584 Author: Qianrui Liu <[email protected]> Date: Thu Nov 28 15:43:38 2024 +0800 Fix low efficiency of stress_kin in DCU (deepmodeling#5636) * fix stuck in out_chg * fix DCU low efficiency commit 7198ec1 Author: JGHan7 <[email protected]> Date: Wed Nov 27 20:26:27 2024 +0800 add RDMFT(Reduced Density Matrix Functional Theory) code (deepmodeling#5325) * in last commit, 2 processor has 'malloc(): memory corruption:' because I do three for() to realize gemm and it doesn't support many processors... * first push with rdmft writed in abacus-v3.4.4 * update README.md * update README.md again * find all parameters used in Veff_rdmft (for hartree and local, XC still has two parameters don't pass), and pass in rdmft_cal() successfully * use class Veff_rdmft get correct Ehartree and Eexx, but Etotal is wrong * 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. * z/dgemm_() is used correctly, next step to use pz/dgemm_() * just one processor is correct, 2 processors have some problem and maybe the error is occurred in processor 2 * 2 processors is wrong but 6 processors is correct... * check 2 processors error * update, realize print Dmn in different processors * get successful result in different numbers of processors, and the printout has not been deleted yet * get the sum of different processors, that is, get the true total energy of each term * delete some printout and next step is replace the pz/dgemm_() used in psiDotPsi() * add some comments * do some little modifications to make the code more concise * just save * just save * last save before realizing gamma_only calculation * gamma_only calculation with errors * save with errors in gamma_only * gamma_only realization with errors in E_T+nonlocal * gamma_only successful with one processors, but multi-processor errors * support g(wg)*H_wfc and g(wg)*wfcHwfc with different g(wg) which is provided by HF_XCfunc or power_XCfunc * get the special DM used in constructing V_XC, and can be used for split_m2D_ktoR() * get the special DM used in constructing V_XC and run successfully (not in numerica meaning) * modify the namespace of rdmft_test files from hamilt to rdmft * error with using spilt_m2D_ktoR() * successfully get Ds_XC, next step is update abacus to have the new interface * successfully run rdmft with power functional in multi-k calculation, have tested alpha=1.0, 0.95, 0.5 * do some little modifications to make the code more concise * fix interface provided by class OperatorEXX but having errors when do V_XC.contributeHk(ik) * print data of tensor from Ds_XC * just save * check the length and data of LM->Hexxc and Vxc_fromRI_c.Hexxs * have modified op_exx_lcao.h/.cpp, RI_2D_Comm.h/.cpp files, delete the modifying in the future * save * successfullu add power XC_functional and run correctly with Si soilds in 6 nodes and 6 processors * successfully realize power functional with testing Si solids, and some printout need to be deleted * Print: last push before delete many printout * delete modifying in source code * Refactor: first add class RDMFT * save * get DM used for updating charge/rho * try to initial DMR of class DensityMatrix * save before modifying gint.cpp * update charge using wg&wfc which provided by me successfully * delete some comment * last save before transfer wg -> natural occupation numbers (occupation_num) * successfully transfer wg -> occ_number and get correct result in Muller_XC * modifying some variable names, function names and comments (for wg -> occNum) * add module_rdmft and copy code here working successfully * delete rdmft_test.h/.cpp files in module_hamilt_lcao/... and modify corresponding CMakeLists.txt * add rdmft.h, rdmft.cpp, rdmft_tools.cpp files to create class RDMFT * just save. In the process of factor function rdmft_cal() -> class RDMFT * modify rdmft_solver in esolver_ks_lcao.h/.cpp * push with compile error in cal_dm.h( psiMulPsiMpi() function with the same name is wrong ) * add class rdmft and do rdmft_solver.init() successfully, next step is init V_TV, V_XC... * successfully move functions of class RDMFT to rdmft.cpp * just save * just save * factor function rdmft_cal() -> class RDMFT and with running error * just save * Factor: transfer function rdmft_cal() -> class RDMFT and run in afterscf() successfully * just save * now get V_local in eiter, next step move it to istep, i.e. together with T_nonlocal * move the obtaining of V_local from elec-step to ion-step * successfully find where to do update_ion() * class RDMFT get correct E_TV and E_hartree, but E_XC=0.0 * Factor: complete func rdmft_cal() -> class RDMFT and find where to use the RDMFT class object rdmft_solver appropriately * save * save for debug * Fix: fix bug in HkPsi(), transfer 'T'->'C' * save * Fix: fix nk_total in class RDMFT depend on the Symmetry::symm_flag * save * test different branch * add Dell_abaInstall.sh for Dell_server * modify module_rdmft to latest version * just save for updating branch rdmft * update module_xc for rdmft(WP22,CWP22 and so on) * Fix memory bug in XC_Functional_Libxc::cal_gdr() * Refactor XC_Functional_Libxc::convert_vtxc_v() * merge to abacus-v3.8.0 but don't debug(many, because many functions and interfaces have changed). The scaling_factor_xc issue is not handled * merge to abacus-v3.8.0 and add scaling_factor in libxc_cpp files * merge to abacus-v3.8.0 and debug is not finished * just save * just save * after merging into abacus-v3.8.0, the first compilation passed, but the program has not been run yet * after merging to abacus-v3.8.0, the program ran successfully for the first time, but the call of V_exx was not correct. * just save * just save * just save * the Vexx may have error when symmetry==1, skip it and continue do my own code * add parameters used in rdmft in input_parameters.h and so on * merge all rdmft-code to abacus-v3.8.0, next step is debug and test * debug now ,some energy is little different from abacus * merge to the latest aABACUS * Fix the bug caused by merging the latest ABAUCS, need to test other bugs such as wp22, cwp22 and the difference of energy * just save * add XC-functional BLYP_LIBXC and BLYP_LR to test * stop tracking abaInstall_HZWpara.sh * just save * just save * save * just save * modify cmake/FindELPA.cmake * save * add RDMFT(Reduced Density Matrix Functional Theory) code * [pre-commit.ci lite] apply automatic fixes * delete lib64/ and include/ * delete some production code and modify some variable/function names * save * merge to the latest abacus * just save * add tests for rdmft * recover accidentally deleted files * move rdmft related functions and their calls from esolver_ks to esolver_ks_lcao, and so on * save * save * [pre-commit.ci lite] apply automatic fixes * add '#ifdef __MPI', delete run_rdmft() and so on * just save * save * debug * add if(ENABLE_LCAO) in rdmft/CMakeLists.txt * save * save * fix compile problem * save * modify the error in module_io/test/read_input_ptest.cpp * prepare for PR * save * add symmetry calculation of exx in rdmft * 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 * delete rdmft_test.h/.cpp * delete the test for exx in esolver_ks_lcao.cpp, after_scf( * update test with symmetry, tests/integrate/1001_NO_Si2_dzp_rdmft * save * [pre-commit.ci lite] apply automatic fixes * save * delete the new ord_file in tests/ * last save befor move cal_V_ TV/hartree/XC from rdmft.cpp to cal_V_rdmft.cpp * last save before move the functions about update_state from rdmft.cpp to update_state_rdmft.cpp * save * save * [pre-commit.ci lite] apply automatic fixes * save * modify ab_initio_type to bool rdmft * save * Fix: let nk_total *= nspin, in rdmft * modified according to Mr. Chen's suggestion * save * save * merge the latest abacus * [pre-commit.ci lite] apply automatic fixes * save * add some tests for rdmft * save * save * [pre-commit.ci lite] apply automatic fixes * reduce calculation time of tests: rdmft * modify some comments * modify tests * save * modify class RDMFT * save * modify Comments * save * save * save * save * save * modify * save * [pre-commit.ci lite] apply automatic fixes * add a comment in rdmft_cal_hamilt/V.cpp * rename rdmft_cal_hamilt.cpp to rdmft_pot_mat.cpp * Refactore psiDotPsi() * save * save * save * save --------- Co-authored-by: linpz <[email protected]> Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com> Co-authored-by: Mohan Chen <[email protected]> Co-authored-by: maki49 <[email protected]> Co-authored-by: wqzhou <[email protected]> commit f084d42 Author: dyzheng <[email protected]> Date: Wed Nov 27 17:49:33 2024 +0800 Feature: output mat of <phi|r|phi> with get_S (deepmodeling#5611) commit f7b62a7 Author: dyzheng <[email protected]> Date: Wed Nov 27 15:00:34 2024 +0800 Fix: symmetry prec mismatch between real and reciprocal space lattice (deepmodeling#5623) commit 6cd8fb9 Author: Peng Xingliang <[email protected]> Date: Wed Nov 27 09:02:04 2024 +0800 refactor: modify the default return value of warning quit to 1 (deepmodeling#5556) * refactor: modify the default return value of warning quit to 1 * fix ut * fix ut * [pre-commit.ci lite] apply automatic fixes * comment out UT of hcontainer output --------- Co-authored-by: root <pxlxingliang> Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com> Co-authored-by: Mohan Chen <[email protected]> commit 1527c37 Author: Haozhi Han <[email protected]> Date: Wed Nov 27 09:01:47 2024 +0800 Refactor: remove #include hsolver.h (deepmodeling#5609) * remove #include hsolver.h * remove hsolver dependency commit 664f996 Author: liiutao <[email protected]> Date: Tue Nov 26 22:16:00 2024 +0800 Refactor:Remove the dependency of the Psi in the FFT module (deepmodeling#5564) * delete fft.cpp * update the psi.h * update the header file * add clear func * change the fft makefile * delete fft.h * update the Makefile.Obj * [pre-commit.ci lite] apply automatic fixes * revert check_func * update the header file * change fft_cpu.h --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com> commit 5d8dce5 Author: Haozhi Han <[email protected]> Date: Tue Nov 26 22:13:51 2024 +0800 Refactor: move wf_atomic and wavefunc files (deepmodeling#5613) * move wf_atomic and wavefunc files * [pre-commit.ci lite] apply automatic fixes --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com> commit 0f569ff Author: Qianrui Liu <[email protected]> Date: Tue Nov 26 22:11:36 2024 +0800 fix wrong nscf energy of sDFT (deepmodeling#5618) add nscf energy tests commit 3d64446 Author: Yu Liu <[email protected]> Date: Tue Nov 26 22:10:02 2024 +0800 Feature: enable get_s for nspin=4 (deepmodeling#5614) commit 93ac7e3 Author: Liang Sun <[email protected]> Date: Tue Nov 26 18:14:54 2024 +0800 Refactor: Remove cal_ux from ucell. (deepmodeling#5608) commit 9bc8960 Author: Haozhi Han <[email protected]> Date: Tue Nov 26 13:51:48 2024 +0800 Refactor: move psiinit file to hsolver folder (deepmodeling#5601) * move psiinit to esolver * update file name commit 6df5c6d Author: jinzx10 <[email protected]> Date: Tue Nov 26 10:03:48 2024 +0800 Grid batching by adapted cut-plane (deepmodeling#5599) * initial commit * continue... * crude test... * continue... * complete! * more test * small fix commit cab5894 Author: Qianrui Liu <[email protected]> Date: Tue Nov 26 10:03:21 2024 +0800 Refactor: split sum_stoband to sum_stoband and cal_storho (deepmodeling#5600) commit 6a98a1a Author: Qianrui Liu <[email protected]> Date: Tue Nov 26 10:02:09 2024 +0800 fix stuck in out_chg (deepmodeling#5603) commit 0fd832e Author: liiutao <[email protected]> Date: Tue Nov 26 10:00:42 2024 +0800 update the DCU compile (deepmodeling#5563) * update the duc compile * update the FFT_CUDA in the fft_bundle.cpp * update the rcom to rocm --------- Co-authored-by: Qianrui Liu <[email protected]> commit 5e94cb2 Author: Yu Liu <[email protected]> Date: Mon Nov 25 21:19:59 2024 +0800 Feature: set relax_nmax=0 to enable dry run (deepmodeling#5595) * Feature: set relax_nmax=0 to enable dry run * update docs commit df94f88 Author: Yu Liu <[email protected]> Date: Mon Nov 25 19:31:57 2024 +0800 Refactor: remove template for get_S (deepmodeling#5593) commit 7e9d081 Author: Yu Liu <[email protected]> Date: Mon Nov 25 12:31:04 2024 +0800 Refactor: move tmp charge density output to esolver_ks (deepmodeling#5592) commit 0f37fe5 Author: Mohan Chen <[email protected]> Date: Mon Nov 25 10:18:35 2024 +0800 Update operator_lcao.h (deepmodeling#5584) commit 1fb3347 Author: Mohan Chen <[email protected]> Date: Mon Nov 25 10:17:29 2024 +0800 Update overlap_new.cpp (deepmodeling#5581) commit 9a5c974 Author: Mohan Chen <[email protected]> Date: Mon Nov 25 10:16:25 2024 +0800 Update LCAO_hamilt.hpp (deepmodeling#5580) commit 8b048f4 Author: Xinyuan Liang <[email protected]> Date: Sun Nov 24 20:51:28 2024 +0800 modify docs. fix deepmodeling#5575 (deepmodeling#5588) commit 2ba4117 Author: LUNASEA <[email protected]> Date: Sun Nov 24 13:03:43 2024 +0800 restart from HexxR.csr produced by out_chg (deepmodeling#5586) commit 4ac1e8a Author: Yu Liu <[email protected]> Date: Sun Nov 24 12:45:47 2024 +0800 Refactor: remove GlobalC::ucell in esolver (deepmodeling#5569) * Refactor: remove GlobalC::ucell in esolver * [pre-commit.ci lite] apply automatic fixes * update next_direct * Refactor: put ucell as the first parameter * rename cell to ucell * update unitests * update opt_TN.hpp --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com> commit c9f7973 Author: Mohan Chen <[email protected]> Date: Sat Nov 23 16:01:35 2024 +0800 Update elecstate.cpp (deepmodeling#5579) commit 9cc044e Author: dzzz2001 <[email protected]> Date: Sat Nov 23 11:31:58 2024 +0800 Refactor: remove some unused variables in module_gint (deepmodeling#5568) * remove some unused variables * small change * remove some redundant lines * modify the class interface of grid_meshk * remove grid_index.h * modify some comment * [pre-commit.ci lite] apply automatic fixes --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com> commit 2c2ed13 Author: Liang Sun <[email protected]> Date: Sat Nov 23 09:47:24 2024 +0800 Fix: Fix the warning triggered in error of SCAN_END. (deepmodeling#5576) commit ed2fecf Author: Haozhi Han <[email protected]> Date: Fri Nov 22 21:24:16 2024 +0800 Refactor: remove `wf` from `esolver` (deepmodeling#5567) * repalce wf.npwx * change the file name `wfinit` * remove wf from esolver * fix build bug commit e0202e0 Author: Haozhi Han <[email protected]> Date: Fri Nov 22 11:57:40 2024 +0800 Refactor: remove `init_wfc`&`mem_saver`&`out_wfc_pw`&`out_wfc_r` of wavefunc in abacus (deepmodeling#5557) * remove wavefunc. init_wfc mem_saver out_wfc_pw out_wfc_r in abacus * replace WFInit by PSIInit commit 54b044b Author: Mohan Chen <[email protected]> Date: Fri Nov 22 10:28:19 2024 +0800 Update mult_psi_dmr.cpp (deepmodeling#5552) commit 7f7a308 Author: Mohan Chen <[email protected]> Date: Fri Nov 22 10:26:13 2024 +0800 Update gint_gamma.h (deepmodeling#5550) commit 8af2923 Author: Mohan Chen <[email protected]> Date: Fri Nov 22 10:25:22 2024 +0800 Update init_orb.cpp (deepmodeling#5551) commit e987240 Author: kirk0830 <[email protected]> Date: Fri Nov 22 10:17:23 2024 +0800 remove the redundant macro in source file (deepmodeling#5562) commit 20efb88 Author: kirk0830 <[email protected]> Date: Fri Nov 22 10:16:09 2024 +0800 swap the sizeof() be the first multiplier to avoid overflow of int (deepmodeling#5561) commit 8c3def4 Author: Yu Liu <[email protected]> Date: Fri Nov 22 08:44:50 2024 +0800 Refactor: remove dpks_cal_e_delta_band.cpp (deepmodeling#5560) * Refactor: remove dpks_cal_e_delta_band.cpp * update esolver_ks_lcao.h * update dpks_cal_e_delta_band commit c13f16f Author: Yu Liu <[email protected]> Date: Fri Nov 22 08:44:09 2024 +0800 Refactor: remove pw_init_globalc.cpp (deepmodeling#5559) Co-authored-by: Qianrui Liu <[email protected]> commit 203c66d Author: Yu Liu <[email protected]> Date: Thu Nov 21 19:13:56 2024 +0800 Refactor: remove set_matrix_grid (deepmodeling#5558) commit a6d0ba1 Author: Yu Liu <[email protected]> Date: Thu Nov 21 11:22:35 2024 +0800 Refactor: remove init_after_vc (deepmodeling#5547) commit c650aa8 Author: Peng Xingliang <[email protected]> Date: Thu Nov 21 09:35:39 2024 +0800 Test: correct the INPUT of examples/scf/lcao_Cu and the reference of examples/bsse/water (deepmodeling#5536) Co-authored-by: root <pxlxingliang> Co-authored-by: kirk0830 <[email protected]> commit fdb405a Author: Goodchong <[email protected]> Date: Thu Nov 21 09:34:50 2024 +0800 Refactor atom_input and unify the fake atom data structure of grid and atom_input (deepmodeling#5546) * Refactor atom_input and unify the fake atom data structure of grid and atom_input. * add constructors for atom_input * [pre-commit.ci lite] apply automatic fixes --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com> commit 68220cf Author: wqzhou <[email protected]> Date: Thu Nov 21 09:31:57 2024 +0800 Test: delete `threshold` files in the examples with warnings and update the `result.ref` files (deepmodeling#5402) * delete threshold and update the ref * recover some unnecessary changes * recover some unnecessary changes * recover some unnecessary changes * recompile and update the ref * add threshold for two unstable tests * add threshold for two unstable TDDFT tests * update threshold for two unstable TDDFT tests commit 368495d Author: LUNASEA <[email protected]> Date: Thu Nov 21 09:29:14 2024 +0800 Feature: LR-TDDFT support reading fxc from file or calculating fxc by a specified charge file (deepmodeling#5393) * read fxc or charge for fxc from file * move xc-dependent functions to a new file * minor fix * rename files * rename init_fxc as init_xc_kernel * update grad and lapl * delete useless matrix transformer * update comments * rename: lr_init_xc_kernel * add const before std::set * rename variables in PotHxcLR * rename gdr as gradrho * rename spinsize as n_component * use something else to replace the for-loop * [pre-commit.ci lite] apply automatic fixes * flatten the map * use std::any_of * rename new/delete_p2 as new/delete_pointer_dim2 * a usage of std::inner_product * rename 2order_nested_ptr * add annotation and minor changes Co-authored-by: kirk0830 <[email protected]> * redesign KernelXC: constructor sets all the members fix compile fix a initialize bug * rename and update doc --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com> Co-authored-by: kirk0830 <[email protected]> commit 7dcc282 Author: linpeize <[email protected]> Date: Thu Nov 21 09:26:56 2024 +0800 fix bug: change Mixing_Data::length from int to size_t (deepmodeling#5545) * fix bug: change Mixing_Data::length from int to size_t * fix bug: change Mixing_Data::length from int to size_t * [pre-commit.ci lite] apply automatic fixes --------- Co-authored-by: linpz <[email protected]> Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com> commit c7e46be Author: dyzheng <[email protected]> Date: Wed Nov 20 23:16:16 2024 +0800 Refactor: replace raw pointers to vector in atom_spec.h (deepmodeling#5521) * Refactor: new real space projection DeltaSpin method * Refactor: replace raw pointers to vector in atom_spec.h * Fix: add namespace * Fix: save mass * [pre-commit.ci lite] apply automatic fixes * Fix: error in CI test * Fix: error in CI * [pre-commit.ci lite] apply automatic fixes --------- Co-authored-by: dyzheng <[email protected]> Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com> commit 20b2214 Author: kirk0830 <[email protected]> Date: Wed Nov 20 23:10:41 2024 +0800 Fix: recover the use of -1 value of out_chg (deepmodeling#5540) commit 0ecfbc4 Author: James Misaka <[email protected]> Date: Wed Nov 20 13:41:48 2024 +0800 Fix: support lmax of orbital 8,9 (deepmodeling#5528) * Fix: support lmax of orbital 8,9 * Enhance: throw with information when there are unexpected spetrum symbol --------- Co-authored-by: kirk0830 <[email protected]> commit 2649152 Author: Haozhi Han <[email protected]> Date: Wed Nov 20 08:53:18 2024 +0800 Refactor: refactor psi init & wfinit class (deepmodeling#5533) * refactor psi init * remove useless code
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RDMFT is an ab-initio method.
I have implemented some code for rdmft in ABACUS. As long as the default value "ks" (instead, "rdmft") of the parameter ab_initio_type is used in INPUT, it will not affect the normal function of ABACUS.