|
|
64003ba07d
|
Fixed bug introduced by 0bf0513fb1
|
2021-06-19 00:35:07 +02:00 |
|
Emmanuel Giner
|
a5bb1b4166
|
Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
|
2021-06-18 15:17:10 +02:00 |
|
Emmanuel Giner
|
181636e8a5
|
added some gradients of mos transposed
|
2021-06-18 15:16:59 +02:00 |
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|
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abdd4c7dbd
|
Protection of writes in openmp
|
2021-06-18 12:48:07 +02:00 |
|
|
|
b1806d517d
|
Deactivated banned excitations
|
2021-06-18 12:47:27 +02:00 |
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|
66baf49ca6
|
Davidson without diagonal option
|
2021-06-18 12:45:41 +02:00 |
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2ef1e128e1
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-06-16 12:31:34 +02:00 |
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4ee8ec68b0
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-06-16 12:21:30 +02:00 |
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|
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5577334c17
|
Fix C99
|
2021-06-16 12:21:27 +02:00 |
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|
|
3a71cf0dc6
|
CSF-based davidson as an option0
|
2021-06-16 09:49:53 +02:00 |
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b636fbfee9
|
Merge pull request #164 from QuantumPackage/cleaning_dft
fixed 2 rdms
|
2021-06-11 16:31:05 +02:00 |
|
Emmanuel Giner
|
b75ee98597
|
added other transposed gradients of AOs
|
2021-06-11 16:19:32 +02:00 |
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0bf0513fb1
|
Added VERSION file
|
2021-06-11 14:18:23 +02:00 |
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c2bb6e92f0
|
Protected internal writes
|
2021-06-07 16:15:35 +02:00 |
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220b2fad30
|
Merge branch 'master' into dev
|
2021-06-07 16:03:21 +02:00 |
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54b01efc23
|
Removed do_csf : Bug
|
2021-06-07 16:02:42 +02:00 |
|
Emmanuel Giner
|
ca2b58b495
|
fixed two rdms
|
2021-06-03 14:57:45 +02:00 |
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63d407e4d2
|
Normalization in basis
|
2021-06-01 19:46:15 +02:00 |
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e7ed682058
|
Added normalization factors for basis
|
2021-06-01 17:09:59 +02:00 |
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65e124380a
|
Fix bug with non-continuous active MOs and deleted
|
2021-06-01 11:33:39 +02:00 |
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e751901fa8
|
Renamed lgamma into logabsgamma (lgamma is a Fortran intrinsic)
|
2021-06-01 10:35:33 +02:00 |
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0ad8058aea
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-06-01 10:27:38 +02:00 |
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17177519a2
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Merge pull request #161 from v1j4y/fix_ncsf
Remove debug print.
|
2021-06-01 09:54:00 +02:00 |
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vijay gopal chilkuri
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d584862f09
|
Remove debug print.
|
2021-06-01 10:05:18 +05:30 |
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0bdfef3947
|
Merge pull request #160 from v1j4y/fix_ncsf
Fixed and verfied bug in n_CSF for Benzene singlet. #158
|
2021-06-01 02:25:02 +02:00 |
|
vijay gopal chilkuri
|
d174a1f7cc
|
Fixed and verfied bug in n_CSF for Benzene singlet. #158
|
2021-05-31 23:45:05 +05:30 |
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bb4ff7fbce
|
Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
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2021-05-31 19:03:15 +02:00 |
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00dfa11f4f
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Removed OMP in sorting
|
2021-05-31 19:02:25 +02:00 |
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3d03161a78
|
Merge branch 'dev' into fix_ncsf
|
2021-05-31 13:22:28 +02:00 |
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d45f6091da
|
Sorting compatible with old IPP
|
2021-05-31 12:16:00 +02:00 |
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3837dea58c
|
Improving sort
|
2021-05-31 11:47:34 +02:00 |
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2c3a25e20a
|
Cleaned sorting
|
2021-05-31 10:45:37 +02:00 |
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c4a91c78c9
|
Fix gfortrab compilation
|
2021-05-31 08:28:00 +02:00 |
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32e2afca90
|
Using Intel IPP for sorting
|
2021-05-31 01:49:34 +02:00 |
|
vijay gopal chilkuri
|
94a069c2d5
|
Simplified calculation of n_CSF. #158
|
2021-05-26 20:11:39 +05:30 |
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e7dd374ab9
|
Removed omp_set_nested
|
2021-05-24 21:55:14 +02:00 |
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1685e41258
|
Added basis module for easy export
|
2021-05-21 18:26:50 +02:00 |
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68b33e4b35
|
Changed Symmetry into Angmom in OCaml
|
2021-05-21 16:42:48 +02:00 |
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3ceea5e8b2
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Comment in 2rdm
|
2021-05-20 18:19:44 +02:00 |
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Emmanuel Giner
|
95d470ea52
|
added extra becke grid
|
2021-05-19 16:12:41 +02:00 |
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Emmanuel Giner
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06e97356d3
|
added additional grid
|
2021-05-19 15:23:06 +02:00 |
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b77b4e9610
|
Merge branch 'master' into dev
|
2021-05-17 15:08:58 +02:00 |
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f543d386a9
|
Fix minor bug in multi-state PT2
|
2021-05-17 15:08:44 +02:00 |
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c226ffd9df
|
forgot file
|
2021-05-16 11:24:05 +02:00 |
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7fa1527a3d
|
Move restore_symm keyword
|
2021-05-16 01:32:55 +02:00 |
|
Emmanuel Giner
|
96b9884017
|
added some orbitals freezing in scf utils
|
2021-05-10 01:31:34 +02:00 |
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a9d23e88f8
|
Add providers for trexio
|
2021-05-06 13:34:16 +02:00 |
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cfd41fc13d
|
Modify exc degree in cipsi
|
2021-04-29 14:43:02 +02:00 |
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8da63eeb7d
|
Removed dependency to cblas
|
2021-04-28 00:25:50 +02:00 |
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83f2f996d1
|
Merge branch 'master' into dev
|
2021-04-27 19:13:35 +02:00 |
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ae5c8e381b
|
Deactivated CSF in Davidson: bug in n_CSF
|
2021-04-27 19:13:22 +02:00 |
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4eb2ce9f7f
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-04-27 16:43:39 +02:00 |
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dd8ff9854a
|
Removed debug print
|
2021-04-27 00:37:09 +02:00 |
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e0ce8d026b
|
Fixed distributed PT2
|
2021-04-27 00:35:18 +02:00 |
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0459eb475a
|
scanf
|
2021-04-26 22:24:07 +02:00 |
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3ccdcff197
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-04-23 23:55:55 +02:00 |
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28a501ba17
|
Removed dependency to cblas.h
|
2021-04-23 23:55:32 +02:00 |
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be4e91517b
|
Comments
|
2021-04-20 14:56:34 +02:00 |
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9b32fc67ac
|
Fix gfortran10 problem #153
|
2021-04-19 23:57:28 +02:00 |
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848ba6bfce
|
Fixed out of bound
|
2021-04-17 10:38:13 +02:00 |
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484ee028da
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-04-17 02:35:23 +02:00 |
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7dd70991fe
|
fixed gfortran
|
2021-04-17 02:18:57 +02:00 |
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b53bfe5e4c
|
Only singlets work with S2
|
2021-04-17 02:15:34 +02:00 |
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7d39c58ea9
|
Fixed get_phase_qp_to_cfg
|
2021-04-17 02:03:31 +02:00 |
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df215c3972
|
Only singlets use CSF
|
2021-04-17 01:38:50 +02:00 |
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84eb08f838
|
Merge pull request #152 from QuantumPackage/bugfix
Bugfix
|
2021-04-17 00:11:31 +02:00 |
|
Emmanuel Giner
|
4a6f7a3a92
|
added some stuffs for foboscf
|
2021-04-08 20:37:17 +02:00 |
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83ae7ff581
|
Fixed 2RDM broken in 533413277d
|
2021-04-01 21:47:17 +02:00 |
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8102d43aff
|
Removed internal reads in zmq
|
2021-03-31 13:36:42 +02:00 |
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d7d3afacb1
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-03-31 08:50:23 +02:00 |
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697fbddde6
|
Optimized get_all_spin_doubles_1
|
2021-03-31 01:50:53 +02:00 |
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|
|
882d8ee350
|
Improved print_energy
|
2021-03-31 01:47:38 +02:00 |
|
bpradines
|
1935cc845e
|
removed nan in density_for_dft when no beta electrons
|
2021-03-30 14:58:21 +02:00 |
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d217a6b9f1
|
Optimized get_all_spin_singles
|
2021-03-26 00:26:31 +01:00 |
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|
610304c37a
|
Accelerate HF
|
2021-03-22 09:25:36 +01:00 |
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1d148f84bb
|
erf -> derf
|
2021-03-21 21:06:41 +01:00 |
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2465b1b91d
|
Comment to optimize DIIS
|
2021-03-21 10:26:03 +01:00 |
|
Emmanuel Giner
|
c1669181b2
|
minor changes
|
2021-03-15 17:40:37 +01:00 |
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|
533413277d
|
Simplified 2_RDM
|
2021-03-14 01:14:34 +01:00 |
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|
8144e529f5
|
Other fixes for Ubuntu 20.10
|
2021-03-12 15:34:58 +01:00 |
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|
|
4c55e1ddbe
|
Fixes #148
|
2021-03-12 11:42:54 +01:00 |
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|
2a26476613
|
Change in weights
|
2021-03-12 11:42:15 +01:00 |
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|
9f26e53351
|
Fixes #148
|
2021-03-12 11:41:58 +01:00 |
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ee9f4516b3
|
Fixing zmq bug
|
2021-03-02 14:27:22 +01:00 |
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|
8c4e5a3b15
|
HF
|
2021-03-01 13:15:21 +01:00 |
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c604b34a0b
|
Renormalized selection for CSF
|
2021-02-26 18:43:38 +01:00 |
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|
|
1691c74539
|
Fixed distributed davidson
|
2021-02-26 16:28:39 +01:00 |
|
|
|
3c9944225c
|
Removed useless function
|
2021-02-26 14:51:10 +01:00 |
|
bpradines
|
3e551e1537
|
added dipole moments in determinants
|
2021-02-26 10:48:26 +01:00 |
|
bpradines
|
d6d8b0586c
|
added basis_correction/print_su_pbe_ot.irp.f
|
2021-02-26 10:18:42 +01:00 |
|
|
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4272bb73ae
|
Fixed segfaults
|
2021-02-23 01:29:56 +01:00 |
|
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|
4a044b02de
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-02-22 16:31:26 +01:00 |
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871edfeae7
|
update_wf_of_psi_bilinear_matrix
|
2021-02-22 16:31:19 +01:00 |
|
|
|
801af11f1a
|
Factor 2 in RDM
|
2021-02-22 13:14:31 +01:00 |
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|
2036cb8ed4
|
Add 2-RDM defined on all MOs
|
2021-02-22 12:12:30 +01:00 |
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|
dc670378f8
|
Merge branch 'dev' into csf
|
2021-02-17 23:40:21 +01:00 |
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0704eb3091
|
Merge branch 'dev' into csf
|
2021-02-17 23:39:22 +01:00 |
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2e463d634e
|
Fix segfaults in zmq
|
2021-02-17 23:38:21 +01:00 |
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832424aafa
|
Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
|
2021-02-17 18:06:21 +01:00 |
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|
f051750fd3
|
Minor changes
|
2021-02-17 18:05:49 +01:00 |
|
|
|
f381225425
|
Fixes for intel compiler
|
2021-02-17 15:58:16 +01:00 |
|
|
|
6c7b162ec5
|
Fix calculation of mem requirements
|
2021-02-17 15:49:58 +01:00 |
|
|
|
875494d534
|
print N_CSF
|
2021-02-17 15:39:57 +01:00 |
|
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|
07bfa1cf70
|
Removed orthonormalization in Davidson
|
2021-02-17 15:35:10 +01:00 |
|
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|
b87e87b740
|
First CSF davidson working
|
2021-02-17 14:59:25 +01:00 |
|
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|
554579492b
|
Added davidson without S2
|
2021-02-17 00:46:58 +01:00 |
|
|
|
7560e2762d
|
Fix bug with dominant_cfg
|
2021-02-13 16:20:03 +01:00 |
|
|
|
7fba897278
|
Modernize openmp
|
2021-02-13 16:19:48 +01:00 |
|
|
|
13fa8d19b6
|
Improved weights in selection
|
2021-02-13 16:19:36 +01:00 |
|
v1j4y
|
7aa191523d
|
Working on changing phase convention. #143
|
2021-02-12 16:56:08 +01:00 |
|
|
|
112473e242
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-02-11 18:48:05 +01:00 |
|
|
|
fb07e986c9
|
Improving weights
|
2021-02-11 01:03:24 +01:00 |
|
v1j4y
|
13154e765b
|
Working on fixing bugs. #143.
|
2021-02-10 23:12:04 +01:00 |
|
v1j4y
|
6940f77618
|
Working on getting singly excited CFGs. #143.
|
2021-02-09 12:34:34 +01:00 |
|
|
|
5f8ed8bb9d
|
Merge branch 'dev' into csf
|
2021-02-09 12:16:28 +01:00 |
|
|
|
4654843146
|
Added h_core_ri
|
2021-02-09 12:16:20 +01:00 |
|
|
|
b7aa6f9847
|
Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
|
2021-02-09 12:14:59 +01:00 |
|
|
|
c97666e7d5
|
Merge branch 'dev' into csf
|
2021-02-09 12:11:28 +01:00 |
|
|
|
1e3e94a33c
|
Removed dependency of AO1 on AO2
|
2021-02-09 12:02:14 +01:00 |
|
v1j4y
|
93a4412f0c
|
Fixed bug in calculating indices for mono-CFGs. #143.
|
2021-02-09 02:31:59 +01:00 |
|
v1j4y
|
30f099b1d7
|
Added psi_config_data for recording csf idxs. #143.
|
2021-02-09 00:35:14 +01:00 |
|
v1j4y
|
30eae477cc
|
Fixed bug in prototype construction. #143.
|
2021-02-08 23:52:49 +01:00 |
|
v1j4y
|
6c64607b56
|
Changed determinant generation function for matching ordering. #143.
|
2021-02-06 18:19:38 +01:00 |
|
|
|
72507ae723
|
Re-ordered dets in cfg
|
2021-02-06 12:23:28 +01:00 |
|
v1j4y
|
7369ca9473
|
Removed some debug printing. #143.
|
2021-02-06 10:04:32 +01:00 |
|
v1j4y
|
1a17f44020
|
Fixed bugs in model space id conversion. #143.
|
2021-02-05 09:06:54 +01:00 |
|
v1j4y
|
d1dbe58010
|
Fixed bug in generate connected Is. #143.
|
2021-02-02 20:20:16 +01:00 |
|
v1j4y
|
1117aa454f
|
Almost donw with blas. #143.
|
2021-02-01 21:19:06 +01:00 |
|
|
|
347889d2fb
|
IBSET integer 8 in org file
|
2021-02-01 20:50:46 +01:00 |
|
v1j4y
|
0e50ff9149
|
Added function to get # of SOMOs. #143
|
2021-02-01 18:08:30 +01:00 |
|
|
|
081f8a67ab
|
types
|
2021-02-01 17:30:56 +01:00 |
|
|
|
9a5458cc3f
|
XOR->IEOR
|
2021-02-01 17:04:09 +01:00 |
|
v1j4y
|
b6c4e14ad4
|
Added function for connected Is #143.
|
2021-02-01 16:52:40 +01:00 |
|
v1j4y
|
e8f5ad4107
|
Generator for mono |\alpha> CFGs #143.
|
2021-02-01 14:54:11 +01:00 |
|
v1j4y
|
e9b3f0527e
|
Added a function to get all single excitation on cfg and identify the type #143.
|
2021-02-01 08:53:24 +01:00 |
|
v1j4y
|
210dfd3034
|
Added a function to perform a single excitation on cfg and identify the type #143.
|
2021-01-31 21:59:49 +01:00 |
|
v1j4y
|
1a8dc02b5a
|
Added a function to perform a single excitation on cfg and identify the type.
|
2021-01-31 21:58:33 +01:00 |
|
|
|
d750915fcf
|
Merge branch 'dev' into csf
|
2021-01-30 00:31:01 +01:00 |
|
|
|
3fec30e4d8
|
Fixed zmq
|
2021-01-30 00:30:44 +01:00 |
|
|
|
3274c9a4af
|
Fixed configurations.irp.f
|
2021-01-30 00:29:07 +01:00 |
|
|
|
92d61f55dd
|
Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
|
2021-01-30 00:19:23 +01:00 |
|
v1j4y
|
d3c300483a
|
Now ApqIJcontainer seems to be set up.
|
2021-01-29 23:49:12 +01:00 |
|
|
|
fd56a890b4
|
Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
|
2021-01-28 21:11:33 +01:00 |
|
v1j4y
|
a8424c6d3b
|
Added provider for getting the #143.
|
2021-01-28 21:10:45 +01:00 |
|
|
|
3c27c6b9c5
|
Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
|
2021-01-28 21:10:41 +01:00 |
|
v1j4y
|
1a896cf005
|
Added provider for getting the dimensions of AIJpq tensor #143.
|
2021-01-28 20:20:25 +01:00 |
|
v1j4y
|
0f9c1e6cb3
|
Working on building the prototype matrix AIJpq #143.
|
2021-01-28 02:14:59 +01:00 |
|
|
|
3d6a75ca42
|
Fixed comment
|
2021-01-25 22:55:27 +01:00 |
|
|
|
46ce8a3c17
|
Fixed doc
|
2021-01-25 22:54:59 +01:00 |
|
|
|
f58e9c0127
|
Merge dev
|
2021-01-25 22:51:22 +01:00 |
|
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|
2785a7f4cd
|
cfg->det
|
2021-01-25 22:47:43 +01:00 |
|
|
|
091bc0e13c
|
Merge branch 'dev' into csf
|
2021-01-25 18:41:48 +01:00 |
|
|
|
df6d2a73a4
|
Merge
|
2021-01-25 18:41:41 +01:00 |
|
|
|
0ffc173b0b
|
Fixed 2rdm compilation
|
2021-01-25 10:21:25 +01:00 |
|
|
|
7fa1637b91
|
Changed banned
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2021-01-24 23:09:37 +01:00 |
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6553b53d1d
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Restore Davidson task size
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2021-01-24 11:30:49 +01:00 |
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a441497098
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d-16 threshold
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2021-01-21 23:28:52 +01:00 |
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9ea755c757
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Binary search in det to configuration
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2021-01-21 22:28:13 +01:00 |
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7e4d08f51f
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Update Davidson parameters
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2021-01-21 11:03:19 +01:00 |
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0c3c5fd926
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Davidson optimization
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2021-01-21 10:52:33 +01:00 |
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340f7076c1
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Removed += in selection
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2021-01-21 10:00:53 +01:00 |
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362dd42ddc
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Increased task size in Davidson
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2021-01-20 13:17:35 +01:00 |
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de43df3173
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Save wf after selection
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2021-01-20 12:35:15 +01:00 |
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Emmanuel Giner
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f630a0aa4f
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erge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
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2021-01-19 19:04:09 +01:00 |
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bpradines
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acd9192aa4
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fixed bug in weird dependence of mu(r)
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2021-01-19 19:01:52 +01:00 |
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8059bf2745
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Added save_wf_after_selection keyword
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2021-01-19 18:28:00 +01:00 |
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6a10d02c19
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Singly excited cfg
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2021-01-15 00:07:59 +01:00 |
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23f3850904
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Added do_single_excitation_cfg, single-exc wrt cfg
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2021-01-14 23:30:13 +01:00 |
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bac477cf39
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Added debug_cfg
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2021-01-14 23:28:37 +01:00 |
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07ceaa4eae
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Merge branch 'dev' into csf
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2021-01-14 22:50:58 +01:00 |
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bpradines
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e5da77577f
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removed stupid dependency on the AO integrals in basis_correction
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2021-01-14 11:05:03 +01:00 |
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76b10b9bf2
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WIP
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2021-01-12 14:23:33 +01:00 |
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Emmanuel Giner
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7874e4f037
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removed useless arrays for two_rdm
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2021-01-07 14:24:44 +01:00 |
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Emmanuel Giner
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970f846a4d
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changed the read/write two_rdm
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2021-01-07 14:20:11 +01:00 |
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8953f052b4
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Accelerate H Psi when c_i=0
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2021-01-04 22:15:46 +01:00 |
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Emmanuel Giner
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5b8580fe2d
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some cleaning
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2021-01-02 15:40:03 +01:00 |
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db8c0a33c5
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Merge branch 'dev' into csf
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2020-12-23 02:48:52 +01:00 |
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6d33e6ce81
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Moved selection_weight
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2020-12-23 02:46:27 +01:00 |
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ebafb1b968
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Fixing shiftedbk
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2020-12-23 02:46:16 +01:00 |
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aeed0f7f3b
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Fixed svd
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2020-12-23 02:46:01 +01:00 |
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a97ca302c7
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Fixed svd
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2020-12-23 02:45:20 +01:00 |
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ffc909eb09
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Fixing shiftedbk
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2020-12-23 02:45:08 +01:00 |
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fa2102c8d7
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Moved selection_weight
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2020-12-23 02:44:28 +01:00 |
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239ba03231
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Fixed multi-state exc_max
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2020-12-22 01:36:04 +01:00 |
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a982b0d196
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Global Replacement of 'occupation pattern' with 'configuration'
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2020-12-22 00:55:14 +01:00 |
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23a96f54ac
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Multi-state Exc_max
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2020-12-22 00:27:09 +01:00 |
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e614511261
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Sort CFG by seniority
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2020-12-16 01:50:02 +01:00 |
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c413f07691
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Minor changes
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2020-12-15 23:46:19 +01:00 |
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957ae92776
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Comments
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2020-12-12 01:33:40 +01:00 |
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434a8f11ec
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Merge branch 'dev' into csf
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2020-12-11 00:14:00 +01:00 |
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936c3cdf22
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Added excitation_max
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2020-12-10 18:22:16 +01:00 |
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a854d5a4c5
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Moved seniority in CIPSI
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2020-12-10 17:54:50 +01:00 |
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e25c8abb0f
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2020-12-10 10:43:41 +01:00 |
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ec874e2615
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Added seniority keyword in cipsi
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2020-12-10 10:43:17 +01:00 |
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71126eed8a
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Merge branch 'dev' into csf
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2020-12-08 23:19:08 +01:00 |
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92ac2d2eea
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Reset Huckel guess
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2020-12-08 23:18:47 +01:00 |
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2bcd83fb07
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Merge branch 'dev' into csf
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2020-12-08 22:34:01 +01:00 |
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e767d52725
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Avoid possible divisions by zero
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2020-12-08 22:33:52 +01:00 |
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b89f53f40b
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Remove possible division by zero
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2020-12-08 22:05:23 +01:00 |
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b4b626042b
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Merge branch 'dev' into csf
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2020-12-08 20:37:35 +01:00 |
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