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LCPQ
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quantum_package
Set of quantum chemistry programs and libraries
https://quantumpackage.github.io/qp2/
GNU General Public License v2.0
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Garniron merge
#250
scemama
opened
3 years ago
0
Garniron merge
#249
scemama
closed
3 years ago
0
forrtl: severe (174): SIGSEGV, segmentation fault occurred
#248
ramsamojkewat313
closed
4 years ago
1
Drop support for python2.6
#247
TApplencourt
closed
5 years ago
1
Fix: Pass user lib (the one in conf.cfg) to IRP.f90
#246
TApplencourt
closed
5 years ago
0
New config file
#245
scemama
closed
5 years ago
0
Fixed parallelism
#244
scemama
closed
5 years ago
10
Documentation should provide overview of capabilities
#243
mbanck
closed
6 years ago
1
square determinant coefficients
#242
kgasperich
closed
6 years ago
1
alpha/beta correction
#241
kgasperich
closed
6 years ago
1
Correcting spin-multiplicity
#240
mcbennet
closed
6 years ago
1
change dimension of diagonal_Fock_matrix_mo
#239
kgasperich
closed
6 years ago
0
change 1->2 for beta electron part of cas bitmask
#238
kgasperich
closed
6 years ago
0
Should we move to GitLab?
#237
scemama
closed
5 years ago
10
possible problem with no_vvvv_integrals
#236
kgasperich
closed
6 years ago
3
Error in PT2
#235
mcbennet
closed
5 years ago
1
corrected conditional related to data types
#234
kgasperich
closed
6 years ago
2
fixed incorrect indices in checking of reverse bielec indexing function
#233
kgasperich
closed
6 years ago
1
Error: Cannot locate deriver sexp
#232
kgasperich
closed
6 years ago
6
Add a symlink lib64->lib
#231
TApplencourt
closed
6 years ago
0
Some library got installed in "lib64/" folder but ninja was looking for them in "lib/".
#230
TApplencourt
closed
6 years ago
0
Compiling the Fortran
#229
mohammadreza-hosseini
closed
6 years ago
5
Fix for #227
#228
scemama
closed
6 years ago
0
Glibc2.26 breaks ocaml < 4.06
#227
anbenali
closed
6 years ago
4
Fixes #223
#226
scemama
closed
6 years ago
0
Still a bug related to #223
#225
anbenali
closed
6 years ago
6
Fixes #223
#224
scemama
closed
6 years ago
0
Plugin Read integral BUGGED
#223
anbenali
closed
6 years ago
1
Bug fixes
#222
scemama
closed
6 years ago
0
Not sure if MPI is being used
#221
anbenali
closed
6 years ago
1
Avoid using Core v0.10.0 and stick to v0.9.1
#220
scemama
closed
6 years ago
0
Fix broken QMCPack pseudo
#219
scemama
closed
6 years ago
0
Multi-state in qmcpack
#218
scemama
closed
6 years ago
0
Fixed last merge
#217
scemama
closed
6 years ago
0
MPI + Bug in density matrix + extrapolation
#216
scemama
closed
6 years ago
2
Better treatment of environment variables in quantum_package.rc
#215
prckent
closed
7 years ago
1
Bug in MO integrals cache fixed
#214
scemama
closed
7 years ago
1
Bug fixes and OCaml 4.04
#213
scemama
closed
7 years ago
0
Excited states (From Ken Jordan's group)
#212
anbenali
closed
6 years ago
1
Handling of Element
#211
TApplencourt
closed
6 years ago
1
QMCPACK
#210
scemama
closed
7 years ago
0
Fix lot of Anouar bug
#209
TApplencourt
closed
7 years ago
0
Merged QMC modules
#208
scemama
closed
7 years ago
0
Bug fix in mmap
#207
scemama
closed
7 years ago
0
[ANL-Cooley] Read Integral cause Wrong Energy during selection
#206
TApplencourt
closed
7 years ago
3
diagonal_fock_matrix_mo DSYEV failed
#205
TApplencourt
closed
7 years ago
2
Fixes ddcc1a5
#204
scemama
closed
7 years ago
1
Added save iterations to Full_CI_ZMQ
#203
madgal
closed
7 years ago
11
Added ability to save iterations for fci_zmq plugin
#202
madgal
closed
7 years ago
2
DIIS in HF + Fixed FCI bugs (correlation_ratio)
#201
scemama
closed
7 years ago
5
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