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OrderN
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CONQUEST-release
Full public release of large scale and linear scaling DFT code CONQUEST
http://www.order-n.org/
MIT License
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Idea: Test do concurrent
#250
tkoskela
opened
8 months ago
0
Tidy up calls for restarting from existing density matrix
#249
davidbowler
closed
8 months ago
4
Investigate performance of threaded matrix multiply kernel
#248
tkoskela
closed
7 months ago
4
Version control system.make for different machines
#247
tkoskela
closed
7 months ago
1
Using the OpenMP library
#246
tkoskela
closed
8 months ago
1
Improve threading in PAO_grid_transform_module
#245
tkoskela
closed
8 months ago
0
Reduce code duplication in PAO_grid_transform_module
#244
tkoskela
opened
9 months ago
5
Variable temperature during molecular dynamics simulation
#243
AugustinLu
closed
3 months ago
16
Merge pull request #240 from OrderN/release-v1.2
#242
davidbowler
closed
8 months ago
0
Implement WF output with phases
#241
ayakon
closed
9 months ago
0
Release v1.2
#240
davidbowler
closed
9 months ago
0
Update system.make
#239
davidbowler
closed
9 months ago
0
Subroutine check_block_parameters was introduced.
#238
tsuyoshi38
closed
9 months ago
0
Bug(?) in the if-statement before calling dump_pos_and_matrices
#237
tsuyoshi38
closed
9 months ago
2
Bug (?) in if-statements before calling dump_pos_and_matrices
#236
tsuyoshi38
closed
9 months ago
1
Add documentation on energy, forces and stresses
#235
davidbowler
closed
9 months ago
0
Include KE forces in Pulay forces
#234
davidbowler
opened
9 months ago
0
Changed the size of 'w', and renamed 'w' and 'local_w'.
#233
tsuyoshi38
closed
9 months ago
0
F ase doc
#232
lionelalexandre
closed
9 months ago
1
A bug related to gsum is removed.
#231
tsuyoshi38
closed
9 months ago
0
Cell optimisation without neutral atom potential can fail
#230
davidbowler
opened
9 months ago
0
Fix non-NA and non-SCF stress issues
#229
davidbowler
closed
9 months ago
0
A bug in the case where Diag.KProcGroups > 1 has been removed.
#228
tsuyoshi38
closed
9 months ago
1
Pull request to proj_PadHamiltonianMatrix (should work with a given block size)
#227
tsuyoshi38
closed
9 months ago
2
Changes in DiagModule.f90
#226
tsuyoshi38
closed
9 months ago
3
Pull request for f-proj_PadHamiltonianMatrix
#225
tsuyoshi38
closed
10 months ago
0
Changes in ScalapackFormat.f90
#224
tsuyoshi38
closed
10 months ago
2
How to determine the matrix size of padded Hamiltonian (Padding Hamiltonian Matrix)
#223
tsuyoshi38
opened
10 months ago
5
Implementation of Hamiltonian padding
#222
tsuyoshi38
closed
6 months ago
3
Possible memory access error in XC routines
#221
davidbowler
opened
10 months ago
0
Changes needed in readDiagInfo in initial_read_module.f90
#220
tsuyoshi38
opened
10 months ago
1
Fixed problems with non-SCF forces and structural optimisation
#218
davidbowler
closed
10 months ago
1
PP: Added output of Efermi in eV unit
#217
ayakon
closed
9 months ago
0
PP: Add Fermi_offset
#216
ayakon
closed
9 months ago
0
Implement WF output with phases
#215
ayakon
closed
8 months ago
1
Hartree stress wrong for non-SCF calculations
#214
davidbowler
closed
9 months ago
6
Implement GTH/HGH pseudopotentials
#213
davidbowler
opened
10 months ago
0
Tidied defaults for band densities
#212
davidbowler
closed
10 months ago
0
Problems with default behaviour for band densities
#211
davidbowler
closed
10 months ago
1
Change OMP parallel loop to remove errors
#210
davidbowler
closed
8 months ago
1
Unit of Efermi in Conquest_out of PostProcessing
#209
ayakon
closed
9 months ago
1
fermi_offset for STM is not used in PostProcessing
#208
ayakon
closed
9 months ago
1
Add selecting custom precision by key
#207
tkoskela
closed
10 months ago
1
Implemented user choice for number of atoms in pDOS
#206
davidbowler
closed
10 months ago
1
Allow choice of atoms when generating pDOS
#205
davidbowler
closed
10 months ago
1
Improve LFD range input
#204
davidbowler
closed
10 months ago
0
LFD range should default to MS range
#203
davidbowler
closed
10 months ago
1
Rationalise pseudopotential types
#202
davidbowler
opened
10 months ago
3
Refactor the testsuite
#201
tkoskela
closed
10 months ago
7
Refactor output checks in testsuite
#200
tkoskela
closed
10 months ago
1
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