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abacusmodeling
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abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
GNU Lesser General Public License v3.0
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1. add LCAO_Hamilt::calculate_HR_exx_sparse() for Exx_LRI
#188
PeizeLin
closed
2 years ago
0
Bad results of V-E curves for Fe LCAO/PW calculations
#187
wszhang
closed
1 year ago
1
1. add Exx_LRI nscf
#186
PeizeLin
closed
2 years ago
0
Merge from deepmodeling/abacus-develop/develop in 2022/09/11
#185
dyzheng
closed
2 years ago
0
Merge: v2.3.5
#184
dyzheng
closed
2 years ago
0
Please create a new branch named ‘rpa’
#183
Srlive1201
closed
2 years ago
0
import LibRI
#182
PeizeLin
closed
2 years ago
0
Merge: update to V2.3.3
#181
dyzheng
closed
2 years ago
0
Feature: added optional value "-1" for variable "symmetry" for no time-reversal symmetry
#180
dyzheng
closed
2 years ago
0
Merge: v2.3.4 updates
#179
dyzheng
closed
2 years ago
0
Update install.md
#178
PoloTier
closed
2 years ago
0
Merge deepmodeling/develop into abacusmodeling/develop
#177
dyzheng
closed
2 years ago
0
fix some bugs
#176
w169376
closed
2 years ago
1
1. add openmp in ORB_table_phi::cal_ST_Phi12_R()
#175
PeizeLin
closed
2 years ago
0
plot different contributions of PBANDS and update input-main
#174
1041176461
closed
2 years ago
0
There is an error when use ABACUS to do HSE+SOC calculation
#173
1041176461
closed
1 year ago
2
Merge v2.3.2 branch to abacusmodeling
#172
dyzheng
closed
2 years ago
0
Add new ELPA support
#171
pplab
closed
2 years ago
1
add Sphere truction of coulomb in HF/PBE0
#170
Srlive1201
closed
2 years ago
0
Refactor: Operator for PW base, accelerated davidson diagonalization method using new Operator for a example
#169
dyzheng
closed
2 years ago
0
V.2.3.1 run MD, when I use bx/by/bz the program will stop
#168
lzcun
closed
1 year ago
2
fix dos plotting bug in plot-tools and delete `nk_in<10000` assertion in ABACUS
#167
1041176461
closed
2 years ago
0
v2.3.1
#166
dyzheng
closed
2 years ago
0
PBE band structures diagonalization of H(R) and nscf calculation are different
#165
1041176461
closed
2 years ago
3
fix : support for makefile
#164
wenfei-li
closed
2 years ago
1
ABACUS v2.3.0 no longer outputs orbital definitions for H(R) like older versions of ABACUS
#163
mzjb
closed
1 year ago
4
Failed to output H(R) and S(R) using HSE functional
#162
1041176461
closed
2 years ago
2
1. fix bug in LCAO_Hamilt::calculate_HR_exx_sparse()
#161
PeizeLin
closed
2 years ago
0
modify RPBE to PBE_R corresponding to revPBE functional
#160
1041176461
closed
2 years ago
0
Failed to calculate band structure using nscf calculation with ABACUS v2.3.0
#159
mzjb
closed
2 years ago
2
Fix the problem that HR and SR sparse matrices are not output when out_mat_hs2=1.
#158
jingan-181
closed
2 years ago
0
Merge: from deepmodeling branch develop
#157
dyzheng
closed
2 years ago
0
The ground-state energy decreases after structural relaxation
#156
lzcun
closed
2 years ago
4
Bug "double free or corruption" happens with OpenMP
#155
PeizeLin
closed
1 year ago
1
fix band plotting bugs of plot-tools
#154
1041176461
closed
2 years ago
0
Merge: fix image name
#153
dyzheng
closed
2 years ago
0
Merge deepmodeling develop up to v2.2.4
#152
dyzheng
closed
2 years ago
0
Add: add C6_default and R0_default in class Vdwd2_Parameters
#151
PeizeLin
closed
2 years ago
0
fix a bug in OpenMP optimization for nonlocal pseudo-potential under gamma-only line
#150
LiuXiaohui123321
closed
2 years ago
0
I optimized ABACUS interfaces for ASE and Phonopy, but more tests are needed
#149
1041176461
closed
1 year ago
2
Merge: replace cal_bands() and sum_bands() with HSolver::solve and replace evc&wfc_gamma&wfc_k with Psi
#148
dyzheng
closed
2 years ago
0
Compilation error w/ latest elpa code
#147
YaoYinYing
closed
2 years ago
4
DFT+U
#146
Qx80610702
closed
2 years ago
0
V2.2.3
#145
dyzheng
closed
2 years ago
0
Running MD simulations for argyrodites Li6PS5Cl bulk, MSD shows that all ions travel over large distances
#144
lzcun
closed
2 years ago
0
Refactor: 1. add nscf in ESolver_KS_PW, 2. move psi from GlobalC::wf to ESolver
#143
dyzheng
closed
2 years ago
0
add some example for plotting PDOS and PBAND
#142
1041176461
closed
2 years ago
0
how to choose a good parameter to calculate the MD interface structure faster with more than 500 atoms ?
#141
lzcun
closed
1 year ago
3
Fix : ntype bug in hse example
#140
dyzheng
closed
2 years ago
0
Merge develop branch updates from deepmodeling
#139
dyzheng
closed
2 years ago
0
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