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filippi-claudia
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champ
The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations of atomic and molecular systems.
GNU General Public License v3.0
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Clean orbitals and fix QMCKL wavefunction optimization
#299
EmielSlootman
opened
1 week ago
0
documentation batch 3
#298
neelravi
closed
3 weeks ago
0
second batch of documentation
#297
neelravi
closed
3 weeks ago
0
developers documentation part 1
#296
neelravi
closed
1 month ago
0
added improved T-move and APU24 branching
#295
EmielSlootman
closed
1 month ago
0
3-body Jastrow test added
#294
neelravi
closed
1 month ago
0
Force 3body
#293
filippi-claudia
closed
2 months ago
0
Fixlm
#292
filippi-claudia
closed
5 months ago
0
WIP: CI error
#291
EmielSlootman
closed
4 months ago
0
3-body jastrow in DMC broken
#290
EmielSlootman
closed
5 months ago
1
WIP: Branching term + ASE
#289
EmielSlootman
closed
1 month ago
0
-fPIC and -mcmodel=large on aarch64
#288
scemama
opened
6 months ago
0
Force output file name should be specifiable
#287
EmielSlootman
opened
6 months ago
0
Walker files are limited to 4 digits
#286
EmielSlootman
opened
6 months ago
0
introducing long range Jastrow + cleaning
#285
filippi-claudia
closed
8 months ago
0
Changes to include metropolis move dritf vmc and kofk
#284
josuelandinez
closed
9 months ago
0
setting nucleus cusp via qmckl
#283
neelravi
closed
10 months ago
0
Add support for "classic" flang and aocc flang compiler in CMakeLists and FindSIMD
#282
krahmouasy
closed
11 months ago
0
Fujitsu compiler support added
#281
neelravi
closed
11 months ago
0
Intel LLVM compiler support added
#280
neelravi
closed
11 months ago
0
Bugfix in transition to freeform f90 version
#279
neelravi
closed
11 months ago
0
Bugfix orbital optimization when QMCKL is used
#278
neelravi
closed
11 months ago
0
Modifications to compile with llvm compilers (aocc-flang)
#277
krahmouasy
closed
11 months ago
1
CHAMP compilation using NVHPC compiler
#276
neelravi
closed
11 months ago
0
Optimizing orbitals with QMCkl
#275
neelravi
closed
11 months ago
1
FindSIMD being modified for more compilers and architectures
#274
neelravi
closed
11 months ago
1
trexio case with all electron calc
#273
neelravi
closed
11 months ago
1
Cleanup forces
#272
EmielSlootman
closed
11 months ago
0
DMC forces
#271
EmielSlootman
closed
1 year ago
0
Default Intel Compiler Flags for AMD Zen4 are wrong
#270
NicoMittenzwey
closed
11 months ago
2
fix finite difference force error
#269
EmielSlootman
closed
1 year ago
0
fix write statements
#268
EmielSlootman
closed
1 year ago
0
fix missing CMake entries
#267
EmielSlootman
closed
1 year ago
2
bugfix for recent commits to get max CI coeffs
#266
neelravi
closed
11 months ago
1
Integration qmckl for periodic systems
#265
josuelandinez
closed
1 year ago
0
Changes to simplify distances and improve performance
#264
josuelandinez
closed
1 year ago
0
Merge periodic branch Champ periodic dev
#263
josuelandinez
closed
1 year ago
0
Merging changes periodic
#262
josuelandinez
closed
1 year ago
0
Checking changes by stu and readme and workflow additions
#261
josuelandinez
closed
1 year ago
0
Enabling multiple orbitals, multiple states trexio route with @sshepar2
#260
neelravi
closed
1 year ago
0
Testing changes periodic step 1
#259
josuelandinez
closed
1 year ago
0
testing changes step 1 for periodic fixed missing changes cmakelists
#258
josuelandinez
closed
1 year ago
0
step 1 for periodic
#257
josuelandinez
closed
1 year ago
1
remove rshift
#256
josuelandinez
closed
1 year ago
0
fixing orbitals vectorization
#255
josuelandinez
closed
1 year ago
0
Fix conflicts jastrow subroutines and modules names
#254
josuelandinez
closed
1 year ago
1
changing fixed form to free form
#253
v1kko
closed
11 months ago
1
[WIP] hdf5 restart feature
#252
neelravi
opened
1 year ago
0
Enforce keywords to be placed within modules
#251
neelravi
opened
1 year ago
0
Switch to xoroshiro256starstar
#250
v1kko
closed
1 year ago
2
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