Commit 725baaf
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Change examples and update DOS files, etc. (#6291)
* begin changing the output file names of out_mat_hs
* update output vxc an output tk
* Fix example 006_NO_GO_OH in 02_NAO_Gamma
* fix a bug
* fix 17_NO_KP_OH example in 03_NAO_multik
* partly update the 19_NO_KP_OH_nscf exxample and related codes
* partly update 20_NO_KP_OHS_S4
* fix the example 20_NO_KP_OHS_S4
* print out the information for H(R), S(R), H(k) and S(k)
* update 08_EXX examples
* update output filenames related to dH, dS, rR
* update documents
* add ctrl_output_lcao.h and ctrl_output_lcao.cpp files
* update ctrl_output_lcao function
* add more function in ctrl_output_lcao
* update ctrl_output_lcao
* update the output_mat_sparse function
* update p_hamilt class without the Device parameter
* add back functions in ctrl_output_lcao
* add back berry phase in ctrl_output_lcao
* add back wannier90
* add back rdmft
* update lcao_after_scf, this is before using ctrl_outut_lcao in lcao_after_scf
* update
* the functions turn normal, reconstruction finished
* merge
* fix bug related to deepks and exc
* update input-main.md
* fix exx codes
* update description for printing out H and S matrices
* change get_S to get_s
* update get_s document
* update the output of dos
* output dos when nspin = 2
* update the dos documents
* change out_dm to out_dmk and out_dm1 to out_dmr
* update out_dmk and out_dmr examples
* update the DOS name, update the output frequency of DOS for LCAO, not for PW yet
* update dos description
* add example relax_output, delete useless out_dm parameter in 11_PW_GPU tests
* update DOS related testing codes
* update 031 032 103 104
* update reference data for DOS
* fix a bug in example 05_NO_KP_DJ_OC2
* fix bug
* update SDFT DOS
* update dos ref
* update DOS examples
* update deepks examples
* add index for examples
* add KPT1 parent 6126843 commit 725baaf
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396 files changed
+1387
-70
lines changed- examples
- 01_bravais_lattice
- fcc_SiO2
- hexagonal_MoS2
- so_SnTe
- 02_scf
- lcao_Cu
- lcao_Si2
- lcao_ZnO
- pw_Si2
- 03_spin_polarized
- AFM
- reference
- ATOM
- reference
- FM
- reference
- 04_noncollinear
- BCC_Fe_NC_ground_state
- reference
- 05_soc
- pw_GaAs
- 06_smearing
- lcao_fe
- 07_charge_mixing
- pw_Al
- 08_charge_density
- lcao_nspin1_Si2
- pw_nspin1_Al
- pw_nspin2_Fe
- 09_density_matrix
- lcao_nspin1_Si2
- 10_hs_matrix
- out_hs2_multik
- out_hs_gammaonly
- out_hs_multik
- out_s_multik
- 11_wfc
- lcao_ienvelope_Si2
- lcao_scf_Si2
- pw_scf_Al
- 12_band
- lcao_Si2
- pw_Al
- 13_dos
- lcao_Si2
- pw_Al
- 14_mulliken
- lcao_Si2
- 15_force
- pw_Si2
- 16_stress
- pw_Si2
- 17_relax
- lcao_gammaonly_Si2
- lcao_output
- pw_al
- pw_output
- 18_md
- lcao_gammaonly_Si8
- 19_dftu
- NiO
- 20_hybrid_func
- lcao_Si2
- pw_Si2
- 21_deepks
- lcao_CsPbI3
- lcao_H2O
- pw_H2O
- 22_rt-tddft
- Absoption_spectrum
- H2_length
- H2_velocity
- 23_sdft
- pw_Si2
- pw_md_Al
- 24_lr-tddft
- H2-RI-J-aims-benchmark
- aims-files
- lcao_H2O
- lcao_Si2
- 25_vdw
- si2-vdwd2
- si2-vdwd3
- 26_berryphase
- lcao_PbTiO3
- pw_PbTiO3
- 27_fixed_occ
- 28_efield
- Pt-slab
- 29_dipole_corr
- Pt-slab
- 30_elec_pot
- lcao_Si
- 31_comp_charge
- Pt-slab
- 32_imp_sol_model
- Pt-slab
- 33_uspp
- bcc_Fe
- 34_bsse
- water
- 35_pexsi
- md_Si8
- scf_Si64
- scf_spin_Fe2
- 36_gpu
- si16_lcao
- si16_pw
- force
- interface_hefei-namd
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