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25c50aab59
|
Improving PT2
|
2022-03-09 10:23:27 +01:00 |
|
|
|
0c8f5e5f0b
|
Accelerating PT2 again
|
2022-03-08 23:43:29 +01:00 |
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|
6b118362df
|
Accelerating PT2 again
|
2022-03-08 23:30:13 +01:00 |
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cef2ab8a91
|
Accelerated PT2
|
2022-03-08 11:24:17 +01:00 |
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3d63d39df8
|
Merge pull request #189 from QuantumPackage/cleaning_dft
frozen core unset
|
2022-03-07 16:41:35 +01:00 |
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12cbde2289
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-02-23 17:56:29 +01:00 |
|
Emmanuel Giner
|
173ea9eab1
|
minor modifs in print_wf.irp.f
|
2022-02-15 11:02:39 +01:00 |
|
v1j4y
|
c6acad0b0a
|
Trying to fix csf.
|
2022-02-08 00:01:08 +01:00 |
|
|
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7770e4df58
|
Fixing CSF
|
2022-02-07 23:34:09 +01:00 |
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|
64d80fd273
|
Fix CSF
|
2022-02-07 11:02:54 +01:00 |
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753399f40c
|
Fix CSF
|
2022-02-07 10:58:57 +01:00 |
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27ef2ff39f
|
Fix Davidson
|
2022-02-04 15:01:08 +01:00 |
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d428b721b2
|
FIxed bug in CSF
|
2022-02-04 11:09:33 +01:00 |
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dc42b639af
|
Minor changes
|
2022-01-28 20:50:10 +01:00 |
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d84e3fa236
|
Dressed davidson with CSF
|
2022-01-28 20:16:01 +01:00 |
|
Emmanuel Giner
|
a65902aa33
|
fixed bug in Laplacians
|
2022-01-25 18:20:03 +01:00 |
|
Emmanuel Giner
|
188ccf0d06
|
removed bug in subroutine of dav_general_mat
|
2022-01-20 20:10:50 +01:00 |
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5e7978304d
|
Documentation
|
2022-01-11 11:25:48 +01:00 |
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bc71a23ffb
|
Bug in molden + bug in print
|
2022-01-04 12:53:34 +01:00 |
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2a98378fca
|
Fix basis bugs when working on trexio
|
2021-12-30 14:43:14 +01:00 |
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c6261aa99f
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
Conflicts:
external/qp2-dependencies
|
2021-12-20 19:12:14 +01:00 |
|
Emmanuel Giner
|
043543bc15
|
merged the threshold_sav
|
2021-12-17 18:32:35 +01:00 |
|
Emmanuel Giner
|
9d0e7c7034
|
moved a subroutine from determinant to bitmask
|
2021-12-17 18:15:47 +01:00 |
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b2cb796d90
|
Removed debug prints
|
2021-12-10 18:43:05 +01:00 |
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f2e3a12c05
|
Updated constant PT2 selection
|
2021-12-10 14:35:28 +01:00 |
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41f9c8ea6b
|
Fixed OpenMP bug in selection (slave_large)
|
2021-12-08 01:47:18 +01:00 |
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|
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dc43924aa6
|
Cleaning
|
2021-12-07 22:53:28 +01:00 |
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13eee57e67
|
Update for TREXIOv2
|
2021-12-07 19:30:32 +01:00 |
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3b3f7a7de9
|
Added truncate_wf
|
2021-12-05 22:45:50 +01:00 |
|
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fc7c8313e3
|
Fixed bug in det-csf provider
|
2021-12-03 15:30:31 +01:00 |
|
|
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bd6ccc6b92
|
Added psi_csf_coef
|
2021-12-03 14:49:17 +01:00 |
|
FiletoRodriguez
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8c52190648
|
added src/tools/save_natorb_no_ref.irp.f
|
2021-11-30 15:35:19 +01:00 |
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|
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4318b0a04b
|
OpenMP nested merged
|
2021-11-29 10:39:34 +01:00 |
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3d3751fc78
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-11-29 10:06:43 +01:00 |
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ba51208ac2
|
Merge pull request #179 from Ydrnan/master
OpenMP nested
|
2021-11-29 10:06:07 +01:00 |
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691d8957dc
|
Changed ci_threshold into save_threshold
|
2021-11-26 12:50:26 +01:00 |
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fbfcc98f41
|
Added save_wavefunction_truncated(ci_threshold)
|
2021-11-25 14:46:20 +01:00 |
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082b32b24f
|
remove comments
|
2021-11-23 10:33:37 +01:00 |
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991c198220
|
davidson with IRPF90 flags for multiple levels omp
|
2021-11-19 22:53:05 +01:00 |
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0a4aec9f5e
|
script test, omp flag
|
2021-11-19 22:39:59 +01:00 |
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62cb153126
|
cleaner test version
|
2021-11-19 12:01:37 +01:00 |
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d997b807e4
|
update errror message
|
2021-11-19 11:06:26 +01:00 |
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612f5a5e9c
|
add a test to check if omp works on multiple levels
|
2021-11-19 09:57:04 +01:00 |
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243315ae7c
|
TEST, file has to be removed after
|
2021-11-18 14:55:17 +01:00 |
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d521bfaa6f
|
test comp flags
|
2021-11-18 14:54:34 +01:00 |
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3d478029e8
|
test intel bug
|
2021-11-18 09:20:03 +01:00 |
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14d69c1cdd
|
Merge branch 'master' into dev
|
2021-11-18 09:06:00 +01:00 |
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d6542e62a3
|
Fix floating-point exception
|
2021-11-17 09:02:26 +01:00 |
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a5fdccfb97
|
Portability
|
2021-11-17 00:47:36 +01:00 |
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FiletoRodriguez
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5b67fbd810
|
Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
|
2021-11-09 15:48:58 +01:00 |
|
FiletoRodriguez
|
af169a4e3c
|
Added grad_rho
|
2021-11-09 15:48:49 +01:00 |
|
Emmanuel Giner
|
bb5becf120
|
removed stupid assert
|
2021-11-05 15:17:39 +01:00 |
|
Emmanuel Giner
|
18bb5ee917
|
added davidson for diagonal dress
|
2021-10-29 11:44:37 +02:00 |
|
Emmanuel Giner
|
b195699050
|
added H_matrix_diag_all_dets
|
2021-10-28 15:19:45 +02:00 |
|
Emmanuel Giner
|
fccd7e2d1a
|
reput the sort.irp.f
|
2021-10-26 20:49:48 +02:00 |
|
Emmanuel Giner
|
1f0c48023d
|
dav_double_dress_ext_rout.irp.f
|
2021-10-26 19:11:04 +02:00 |
|
Emmanuel Giner
|
699f655b89
|
added int grad
|
2021-10-25 10:35:22 +02:00 |
|
Fileto Rodriguez
|
416cd45d7a
|
added mu of r grad_rho
|
2021-10-22 12:18:01 +02:00 |
|
Emmanuel Giner
|
8a7d6444ab
|
removed some stuffs to clean the CIPSI module
|
2021-10-18 08:56:25 +02:00 |
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|
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fa4cb043ee
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-10-12 16:01:27 +02:00 |
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|
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b5da98c415
|
Add ao_first_of_shell for trexio
|
2021-10-12 16:01:16 +02:00 |
|
Emmanuel Giner
|
2125cd69ab
|
added mu(rsc)
|
2021-10-07 23:05:43 +02:00 |
|
Emmanuel Giner
|
0c7c8513b1
|
added the possibility to have a mu(r) in the functionals
|
2021-10-07 17:37:24 +02:00 |
|
Emmanuel Giner
|
1d53e6fda2
|
added the possibility to introduce a threshold for saving the wave function in cis.irp.f
|
2021-09-28 11:53:34 +02:00 |
|
Emmanuel Giner
|
9fd26ca1c8
|
added dav_dressed_ext_rout.irp.f
|
2021-09-28 00:30:10 +02:00 |
|
Emmanuel Giner
|
91937d5346
|
removed zero in b/src/dft_utils_func/on_top_from_ueg.irp.f
|
2021-09-22 17:39:06 +02:00 |
|
Emmanuel Giner
|
ad420470ac
|
Merge pull request #173 from QuantumPackage/dev
Dev
|
2021-09-22 16:37:50 +02:00 |
|
Emmanuel Giner
|
eaa0764f55
|
added one_e_dm_ao
|
2021-09-20 14:04:09 +02:00 |
|
Emmanuel Giner
|
cbb8d4aa6d
|
added the possibility to have a pure active space interaction
|
2021-09-13 14:38:00 +02:00 |
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e578d642c8
|
Comments
|
2021-07-31 16:22:33 +02:00 |
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d90eb54b24
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-07-28 17:51:40 +02:00 |
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f7181971aa
|
Fixed wrong plugin location
|
2021-07-28 17:51:28 +02:00 |
|
vijay gopal chilkuri
|
9875c8ce11
|
Fix for Floating-point exceptio during the calculation of Ncsf
|
2021-07-28 07:44:08 +02:00 |
|
Emmanuel Giner
|
2541f1c38f
|
Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
|
2021-07-22 23:29:53 +02:00 |
|
Emmanuel Giner
|
4342169da8
|
added no_ov_natorb
|
2021-07-22 23:29:13 +02:00 |
|
|
|
36f628c45c
|
Fix FPE in pseudo
|
2021-07-07 18:47:28 +02:00 |
|
|
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ea92daeb45
|
Fix pseudos NaN
|
2021-07-06 15:02:47 +02:00 |
|
Emmanuel Giner
|
40bf8bd6dd
|
added some documentation in the README.rst for dav_general_mat
|
2021-07-02 18:12:37 +02:00 |
|
Emmanuel Giner
|
ff87f67cb7
|
changed the test routines in dav_general_mat
|
2021-07-02 16:48:20 +02:00 |
|
Emmanuel Giner
|
9cdb127e33
|
added dav_general_mat to src
|
2021-07-02 16:18:13 +02:00 |
|
Emmanuel Giner
|
233fa3e9bc
|
added fcidump_pyscf.irp.f
|
2021-07-01 16:14:58 +02:00 |
|
Emmanuel Giner
|
e7042e65c7
|
added old version of no_vvvv which works
|
2021-07-01 11:25:51 +02:00 |
|
Emmanuel Giner
|
26177b12ca
|
fixed bug in give_explicit_poly_and_gaussian
|
2021-06-28 11:52:06 +02:00 |
|
Emmanuel Giner
|
3c4f14c5b7
|
Merge pull request #167 from QuantumPackage/dev
Dev
|
2021-06-28 11:24:21 +02:00 |
|
Emmanuel Giner
|
8131c1b990
|
Merge pull request #166 from QuantumPackage/master
merge alors
|
2021-06-25 14:20:09 +02:00 |
|
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6d4e7dd714
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-06-25 00:12:13 +02:00 |
|
|
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b3c2f3c204
|
Basis in qp_convert_output_to_ezfio
|
2021-06-25 00:11:57 +02:00 |
|
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369090995b
|
Reactivated banned excitations
|
2021-06-20 00:00:09 +02:00 |
|
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50111861f2
|
Merge branch 'master' into dev
|
2021-06-19 00:36:08 +02:00 |
|
|
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a234e194ed
|
Fixed bug introduced by 0bf0513fb1
|
2021-06-19 00:35:52 +02:00 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-06-16 12:21:30 +02:00 |
|
|
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5577334c17
|
Fix C99
|
2021-06-16 12:21:27 +02:00 |
|
|
|
3a71cf0dc6
|
CSF-based davidson as an option0
|
2021-06-16 09:49:53 +02:00 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-06-01 10:27:38 +02:00 |
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17177519a2
|
Merge pull request #161 from v1j4y/fix_ncsf
Remove debug print.
|
2021-06-01 09:54:00 +02:00 |
|
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
|
2021-05-31 19:03:15 +02:00 |
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00dfa11f4f
|
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
|
Comment in 2rdm
|
2021-05-20 18:19:44 +02:00 |
|
Emmanuel Giner
|
95d470ea52
|
added extra becke grid
|
2021-05-19 16:12:41 +02:00 |
|
Emmanuel Giner
|
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
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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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
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-04-17 02:35:23 +02:00 |
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7dd70991fe
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fixed gfortran
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2021-04-17 02:18:57 +02:00 |
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b53bfe5e4c
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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
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Merge pull request #152 from QuantumPackage/bugfix
Bugfix
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2021-04-17 00:11:31 +02:00 |
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Emmanuel Giner
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4a6f7a3a92
|
added some stuffs for foboscf
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2021-04-08 20:37:17 +02:00 |
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83ae7ff581
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Fixed 2RDM broken in 533413277d
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2021-04-01 21:47:17 +02:00 |
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8102d43aff
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Removed internal reads in zmq
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2021-03-31 13:36:42 +02:00 |
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d7d3afacb1
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-03-31 08:50:23 +02:00 |
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697fbddde6
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Optimized get_all_spin_doubles_1
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2021-03-31 01:50:53 +02:00 |
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882d8ee350
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Improved print_energy
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2021-03-31 01:47:38 +02:00 |
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bpradines
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1935cc845e
|
removed nan in density_for_dft when no beta electrons
|
2021-03-30 14:58:21 +02:00 |
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d217a6b9f1
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Optimized get_all_spin_singles
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2021-03-26 00:26:31 +01:00 |
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610304c37a
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Accelerate HF
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2021-03-22 09:25:36 +01:00 |
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1d148f84bb
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erf -> derf
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2021-03-21 21:06:41 +01:00 |
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2465b1b91d
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Comment to optimize DIIS
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2021-03-21 10:26:03 +01:00 |
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Emmanuel Giner
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c1669181b2
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minor changes
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2021-03-15 17:40:37 +01:00 |
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533413277d
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Simplified 2_RDM
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2021-03-14 01:14:34 +01:00 |
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8144e529f5
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Other fixes for Ubuntu 20.10
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2021-03-12 15:34:58 +01:00 |
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4c55e1ddbe
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Fixes #148
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2021-03-12 11:42:54 +01:00 |
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2a26476613
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Change in weights
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2021-03-12 11:42:15 +01:00 |
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9f26e53351
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Fixes #148
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2021-03-12 11:41:58 +01:00 |
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ee9f4516b3
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Fixing zmq bug
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2021-03-02 14:27:22 +01:00 |
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8c4e5a3b15
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HF
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2021-03-01 13:15:21 +01:00 |
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c604b34a0b
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Renormalized selection for CSF
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2021-02-26 18:43:38 +01:00 |
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1691c74539
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Fixed distributed davidson
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2021-02-26 16:28:39 +01:00 |
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3c9944225c
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Removed useless function
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2021-02-26 14:51:10 +01:00 |
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bpradines
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3e551e1537
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added dipole moments in determinants
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2021-02-26 10:48:26 +01:00 |
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bpradines
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d6d8b0586c
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added basis_correction/print_su_pbe_ot.irp.f
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2021-02-26 10:18:42 +01:00 |
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4272bb73ae
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Fixed segfaults
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2021-02-23 01:29:56 +01:00 |
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4a044b02de
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-02-22 16:31:26 +01:00 |
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871edfeae7
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update_wf_of_psi_bilinear_matrix
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2021-02-22 16:31:19 +01:00 |
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801af11f1a
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Factor 2 in RDM
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2021-02-22 13:14:31 +01:00 |
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2036cb8ed4
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Add 2-RDM defined on all MOs
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2021-02-22 12:12:30 +01:00 |
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dc670378f8
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Merge branch 'dev' into csf
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2021-02-17 23:40:21 +01:00 |
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0704eb3091
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Merge branch 'dev' into csf
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2021-02-17 23:39:22 +01:00 |
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2e463d634e
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Fix segfaults in zmq
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2021-02-17 23:38:21 +01:00 |
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832424aafa
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Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
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2021-02-17 18:06:21 +01:00 |
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f051750fd3
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Minor changes
|
2021-02-17 18:05:49 +01:00 |
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f381225425
|
Fixes for intel compiler
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2021-02-17 15:58:16 +01:00 |
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6c7b162ec5
|
Fix calculation of mem requirements
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2021-02-17 15:49:58 +01:00 |
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875494d534
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print N_CSF
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2021-02-17 15:39:57 +01:00 |
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07bfa1cf70
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Removed orthonormalization in Davidson
|
2021-02-17 15:35:10 +01:00 |
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b87e87b740
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First CSF davidson working
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2021-02-17 14:59:25 +01:00 |
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554579492b
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Added davidson without S2
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2021-02-17 00:46:58 +01:00 |
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7560e2762d
|
Fix bug with dominant_cfg
|
2021-02-13 16:20:03 +01:00 |
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7fba897278
|
Modernize openmp
|
2021-02-13 16:19:48 +01:00 |
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13fa8d19b6
|
Improved weights in selection
|
2021-02-13 16:19:36 +01:00 |
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v1j4y
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7aa191523d
|
Working on changing phase convention. #143
|
2021-02-12 16:56:08 +01:00 |
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112473e242
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-02-11 18:48:05 +01:00 |
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fb07e986c9
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Improving weights
|
2021-02-11 01:03:24 +01:00 |
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v1j4y
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13154e765b
|
Working on fixing bugs. #143.
|
2021-02-10 23:12:04 +01:00 |
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v1j4y
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6940f77618
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Working on getting singly excited CFGs. #143.
|
2021-02-09 12:34:34 +01:00 |
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5f8ed8bb9d
|
Merge branch 'dev' into csf
|
2021-02-09 12:16:28 +01:00 |
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4654843146
|
Added h_core_ri
|
2021-02-09 12:16:20 +01:00 |
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b7aa6f9847
|
Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
|
2021-02-09 12:14:59 +01:00 |
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c97666e7d5
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Merge branch 'dev' into csf
|
2021-02-09 12:11:28 +01:00 |
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1e3e94a33c
|
Removed dependency of AO1 on AO2
|
2021-02-09 12:02:14 +01:00 |
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v1j4y
|
93a4412f0c
|
Fixed bug in calculating indices for mono-CFGs. #143.
|
2021-02-09 02:31:59 +01:00 |
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v1j4y
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30f099b1d7
|
Added psi_config_data for recording csf idxs. #143.
|
2021-02-09 00:35:14 +01:00 |
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v1j4y
|
30eae477cc
|
Fixed bug in prototype construction. #143.
|
2021-02-08 23:52:49 +01:00 |
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v1j4y
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6c64607b56
|
Changed determinant generation function for matching ordering. #143.
|
2021-02-06 18:19:38 +01:00 |
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72507ae723
|
Re-ordered dets in cfg
|
2021-02-06 12:23:28 +01:00 |
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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 |
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347889d2fb
|
IBSET integer 8 in org file
|
2021-02-01 20:50:46 +01:00 |
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v1j4y
|
0e50ff9149
|
Added function to get # of SOMOs. #143
|
2021-02-01 18:08:30 +01:00 |
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081f8a67ab
|
types
|
2021-02-01 17:30:56 +01:00 |
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9a5458cc3f
|
XOR->IEOR
|
2021-02-01 17:04:09 +01:00 |
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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 |
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d750915fcf
|
Merge branch 'dev' into csf
|
2021-01-30 00:31:01 +01:00 |
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3fec30e4d8
|
Fixed zmq
|
2021-01-30 00:30:44 +01:00 |
|
|
|
3274c9a4af
|
Fixed configurations.irp.f
|
2021-01-30 00:29:07 +01:00 |
|
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|
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 |
|
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|
091bc0e13c
|
Merge branch 'dev' into csf
|
2021-01-25 18:41:48 +01:00 |
|
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|
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
|
2021-01-24 23:09:37 +01:00 |
|
|
|
6553b53d1d
|
Restore Davidson task size
|
2021-01-24 11:30:49 +01:00 |
|
|
|
a441497098
|
d-16 threshold
|
2021-01-21 23:28:52 +01:00 |
|
|
|
9ea755c757
|
Binary search in det to configuration
|
2021-01-21 22:28:13 +01:00 |
|
|
|
7e4d08f51f
|
Update Davidson parameters
|
2021-01-21 11:03:19 +01:00 |
|
|
|
0c3c5fd926
|
Davidson optimization
|
2021-01-21 10:52:33 +01:00 |
|
|
|
340f7076c1
|
Removed += in selection
|
2021-01-21 10:00:53 +01:00 |
|
|
|
362dd42ddc
|
Increased task size in Davidson
|
2021-01-20 13:17:35 +01:00 |
|
|
|
de43df3173
|
Save wf after selection
|
2021-01-20 12:35:15 +01:00 |
|
Emmanuel Giner
|
f630a0aa4f
|
erge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
|
2021-01-19 19:04:09 +01:00 |
|
bpradines
|
acd9192aa4
|
fixed bug in weird dependence of mu(r)
|
2021-01-19 19:01:52 +01:00 |
|
|
|
8059bf2745
|
Added save_wf_after_selection keyword
|
2021-01-19 18:28:00 +01:00 |
|
|
|
6a10d02c19
|
Singly excited cfg
|
2021-01-15 00:07:59 +01:00 |
|
|
|
23f3850904
|
Added do_single_excitation_cfg, single-exc wrt cfg
|
2021-01-14 23:30:13 +01:00 |
|
|
|
bac477cf39
|
Added debug_cfg
|
2021-01-14 23:28:37 +01:00 |
|
|
|
07ceaa4eae
|
Merge branch 'dev' into csf
|
2021-01-14 22:50:58 +01:00 |
|
bpradines
|
e5da77577f
|
removed stupid dependency on the AO integrals in basis_correction
|
2021-01-14 11:05:03 +01:00 |
|
|
|
76b10b9bf2
|
WIP
|
2021-01-12 14:23:33 +01:00 |
|
Emmanuel Giner
|
7874e4f037
|
removed useless arrays for two_rdm
|
2021-01-07 14:24:44 +01:00 |
|
Emmanuel Giner
|
970f846a4d
|
changed the read/write two_rdm
|
2021-01-07 14:20:11 +01:00 |
|
|
|
8953f052b4
|
Accelerate H Psi when c_i=0
|
2021-01-04 22:15:46 +01:00 |
|
Emmanuel Giner
|
5b8580fe2d
|
some cleaning
|
2021-01-02 15:40:03 +01:00 |
|
|
|
db8c0a33c5
|
Merge branch 'dev' into csf
|
2020-12-23 02:48:52 +01:00 |
|
|
|
6d33e6ce81
|
Moved selection_weight
|
2020-12-23 02:46:27 +01:00 |
|
|
|
ebafb1b968
|
Fixing shiftedbk
|
2020-12-23 02:46:16 +01:00 |
|
|
|
aeed0f7f3b
|
Fixed svd
|
2020-12-23 02:46:01 +01:00 |
|
|
|
a97ca302c7
|
Fixed svd
|
2020-12-23 02:45:20 +01:00 |
|
|
|
ffc909eb09
|
Fixing shiftedbk
|
2020-12-23 02:45:08 +01:00 |
|
|
|
fa2102c8d7
|
Moved selection_weight
|
2020-12-23 02:44:28 +01:00 |
|
|
|
239ba03231
|
Fixed multi-state exc_max
|
2020-12-22 01:36:04 +01:00 |
|
|
|
a982b0d196
|
Global Replacement of 'occupation pattern' with 'configuration'
|
2020-12-22 00:55:14 +01:00 |
|
|
|
23a96f54ac
|
Multi-state Exc_max
|
2020-12-22 00:27:09 +01:00 |
|
|
|
e614511261
|
Sort CFG by seniority
|
2020-12-16 01:50:02 +01:00 |
|
|
|
c413f07691
|
Minor changes
|
2020-12-15 23:46:19 +01:00 |
|
|
|
957ae92776
|
Comments
|
2020-12-12 01:33:40 +01:00 |
|
|
|
434a8f11ec
|
Merge branch 'dev' into csf
|
2020-12-11 00:14:00 +01:00 |
|
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|
936c3cdf22
|
Added excitation_max
|
2020-12-10 18:22:16 +01:00 |
|
|
|
a854d5a4c5
|
Moved seniority in CIPSI
|
2020-12-10 17:54:50 +01:00 |
|
|
|
e25c8abb0f
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2020-12-10 10:43:41 +01:00 |
|
|
|
ec874e2615
|
Added seniority keyword in cipsi
|
2020-12-10 10:43:17 +01:00 |
|
|
|
71126eed8a
|
Merge branch 'dev' into csf
|
2020-12-08 23:19:08 +01:00 |
|
|
|
92ac2d2eea
|
Reset Huckel guess
|
2020-12-08 23:18:47 +01:00 |
|
|
|
2bcd83fb07
|
Merge branch 'dev' into csf
|
2020-12-08 22:34:01 +01:00 |
|
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|
e767d52725
|
Avoid possible divisions by zero
|
2020-12-08 22:33:52 +01:00 |
|
|
|
b89f53f40b
|
Remove possible division by zero
|
2020-12-08 22:05:23 +01:00 |
|
|
|
b4b626042b
|
Merge branch 'dev' into csf
|
2020-12-08 20:37:35 +01:00 |
|
|
|
008d1b9e8f
|
Improved huckel guess
|
2020-12-08 20:37:20 +01:00 |
|
|
|
3713ca46ad
|
Global Replacement of 'occupation pattern' with 'configuration'
|
2020-12-08 18:44:53 +01:00 |
|
|
|
0c7edfe330
|
Revert guess in davidson
|
2020-11-22 16:46:16 +01:00 |
|
|
|
da5768f5fe
|
Fixed tests
|
2020-11-11 19:13:04 +01:00 |
|
|
|
18e0818e9d
|
Fixed tests
|
2020-11-11 16:54:41 +01:00 |
|
|
|
7c100a1a2d
|
Symmetry
|
2020-11-11 15:51:19 +01:00 |
|
|
|
1b6abd2601
|
clean eigenvectors in CI lapack diag
|
2020-11-11 12:24:32 +01:00 |
|
|
|
95be88c7e7
|
Nice zeros in multi-state CI coefs
|
2020-11-11 12:18:27 +01:00 |
|
|
|
6b2020d40d
|
Orthogonalize MOs
|
2020-11-11 10:26:36 +01:00 |
|
|
|
69dfa85277
|
Moved parameter of EZFIO
|
2020-11-11 01:55:57 +01:00 |
|
|
|
50bc1b0d3c
|
Set zeros in CIS wave functions
|
2020-11-11 01:27:33 +01:00 |
|
|
|
6c930b70f5
|
Added restoration of symmetry
|
2020-11-11 01:12:52 +01:00 |
|
Emmanuel Giner
|
aa0c44959c
|
removed stupid dependency in basis_set_correction
|
2020-11-09 18:30:10 +01:00 |
|
Emmanuel Giner
|
25b99f1799
|
Merge pull request #140 from QuantumPackage/dev
Dev
|
2020-11-08 18:29:38 +01:00 |
|
Emmanuel Giner
|
2a6581b5fa
|
merged alors
|
2020-11-08 18:27:57 +01:00 |
|
Emmanuel Giner
|
6652da23f5
|
removed symmetry bug in a-b-2-RDM : warning it has no impacts on any quantity as long as all the elements of the two-rdm were used
|
2020-11-08 18:26:54 +01:00 |
|
Emmanuel Giner
|
bdbb082079
|
fixed a little bun in src/utils/one_e_integration.irp.f
|
2020-11-08 17:53:37 +01:00 |
|
|
|
96f26a3516
|
Fixed threshold_from_pt2
|
2020-11-08 17:11:27 +01:00 |
|
|
|
750c227e23
|
Introduced pt2_min_parallel_tasks
|
2020-11-08 16:52:39 +01:00 |
|
|
|
9f49da3936
|
Fixed rPT2 broken in prev commit
|
2020-11-08 16:15:32 +01:00 |
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b0f85476fe
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Merge branch 'dev' into features_pt2
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2020-11-07 14:35:10 +01:00 |
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Emmanuel Giner
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bd8fcdb030
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removed stupid bug in utils/one_e_integration.irp.f
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2020-11-02 17:24:35 +01:00 |
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Emmanuel Giner
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2c33bca408
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minor changes
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2020-10-28 11:24:32 +01:00 |
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827a3976fc
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Fix travis
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2020-10-26 16:43:17 +01:00 |
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e33bd5060d
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Moved CASSCF into qp_plugins_scemama
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2020-10-26 13:42:36 +01:00 |
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cbc33201a2
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Test files
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2020-10-25 13:45:34 +01:00 |
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862a1804a4
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Fixed Maxloc
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2020-10-24 14:11:04 +02:00 |
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b148408938
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Fixed maxloc
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2020-10-23 16:58:07 +02:00 |
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28cb4a5167
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Change default in davidson
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2020-10-23 11:35:45 +02:00 |
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Emmanuel Giner
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c545098af0
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added tools/huckel_guess.irp.f
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2020-10-19 12:20:14 +02:00 |
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Emmanuel Giner
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01b1ee3273
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fixed bug in laplacians
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2020-10-07 11:03:23 +02:00 |
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88b798fe22
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Added randomized SVD routines
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2020-09-30 20:48:27 +02:00 |
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e838868181
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Fixed Schwartz and added banned-excitations
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2020-09-25 15:14:56 +02:00 |
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161517e0ea
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Using max instead of sum in pt2
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2020-09-23 19:21:19 +02:00 |
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82e4299ad6
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Introduced nxn diagonalization for PT2
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2020-09-23 18:58:07 +02:00 |
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Emmanuel Giner
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ee267e27e9
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minor modifs
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2020-09-21 15:38:26 +02:00 |
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Emmanuel Giner
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03445e1a6e
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added hcore_guess in tools
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2020-09-11 12:53:06 +02:00 |
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Emmanuel Giner
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9453f8e416
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Merge pull request #131 from QuantumPackage/dev
Dev
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2020-09-11 12:49:24 +02:00 |
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f0454b5b34
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Print format of PT2
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2020-09-03 23:14:08 +02:00 |
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f9a80810c3
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Merge olympe:qp2 into dev
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2020-09-03 18:29:30 +02:00 |
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0a5f3ac330
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PT2 overlap
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2020-09-03 18:12:58 +02:00 |
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5fcdbe12df
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Print overlap in deterministic PT2
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2020-09-03 17:21:13 +02:00 |
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07785a6db1
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Print overlap in deterministic PT2
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2020-09-03 17:13:26 +02:00 |
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8c75ad6cfa
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Prints
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2020-09-03 17:08:45 +02:00 |
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fd7825ea74
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Changed default weight_selection to 1
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2020-09-03 16:16:16 +02:00 |
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c07232aae3
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Introduce <PT2_i|PT2_j> in PT2
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2020-09-03 11:09:25 +02:00 |
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42b74b743f
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Stupid typo
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2020-09-03 09:27:24 +02:00 |
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6f61e50ba5
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Merge branch 'master' into dev
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2020-09-02 18:53:35 +02:00 |
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1cbb3d2fe6
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Replaced overlap bby pt2 matrix
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2020-09-02 18:50:30 +02:00 |
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202d00ca3a
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minor change
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2020-09-02 17:09:19 +02:00 |
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d65c2cba57
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Fixed NaN bug in DIIS
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2020-09-02 15:53:56 +02:00 |
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81628a6ae0
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Printing overlap
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2020-09-02 10:47:29 +02:00 |
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7b6c0e13eb
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Changed normalization in PT2
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2020-09-01 01:08:03 +02:00 |
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13abddef2d
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Orthogonalized PT2
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2020-08-31 23:31:10 +02:00 |
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02a2695827
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Removed norm2
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2020-08-31 22:39:40 +02:00 |
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47e7e8869a
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Initialize message in zmq_en_parallel
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2020-08-31 15:28:30 +02:00 |
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5cb15587a2
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Fix bug in zmq_pull
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2020-08-31 15:14:58 +02:00 |
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6141ebd5b8
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Merge branch 'dev' into features_pt2
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2020-08-31 11:37:21 +02:00 |
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614cf3b318
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Fixed NaN bug in DIIS
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2020-08-31 11:37:00 +02:00 |
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e9f1d7576a
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Removed error from type
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2020-08-31 02:12:18 +02:00 |
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93fc49000c
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Fixed PT2
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2020-08-31 00:28:33 +02:00 |
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061e7100ca
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Removed eI
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2020-08-29 12:25:32 +02:00 |
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622aee8bf5
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Introduced overlap
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2020-08-29 10:19:35 +02:00 |
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32dd686f96
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Introduced error bars in variance and norm
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2020-08-29 00:22:48 +02:00 |
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3ec31857f9
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Try to fix travis NaN
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2020-08-28 23:57:11 +02:00 |
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cf2d78fced
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Cleaned rPT2
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2020-08-28 16:21:32 +02:00 |
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7bde6f7451
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Factorized pt2 data
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2020-08-28 15:44:00 +02:00 |
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e0f17d516b
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Introduced pt2_type
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2020-08-28 14:45:20 +02:00 |
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80b5784941
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Merge pull request #129 from QuantumPackage/dev
Dev
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2020-08-25 10:00:32 +02:00 |
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7cb492ef3c
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Norm -> Norm^2
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2020-08-23 02:07:20 +02:00 |
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Kevin Gasperich
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233f9d8f28
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remove shift by S_z2_Sz (now included in diag_S_mat_elem)
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2020-08-21 12:42:08 -05:00 |
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Kevin Gasperich
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770b4f6628
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compute s_z2_sz in diag_S_mat_elem
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2020-08-21 12:30:14 -05:00 |
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b97a6004d3
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Update cache for travis
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2020-08-07 19:32:36 +02:00 |
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68c9340690
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Merge pull request #114 from QuantumPackage/cleaning_dft
Cleaning dft with minor bugs corrections for md_sr_pbe
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2020-08-07 16:56:49 +02:00 |
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Emmanuel Giner
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3b75503bc1
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minor changes
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2020-08-07 11:47:51 +02:00 |
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25663a89cd
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Fixed print_energy
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2020-07-14 15:23:53 +02:00 |
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Emmanuel Giner
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2a4497d067
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added all the angular integration grid
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2020-06-27 13:31:29 +02:00 |
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Emmanuel Giner
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28605c76b9
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added all possible angular grid points as possible choices
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2020-06-17 13:00:09 +02:00 |
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amandadumi
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dc0d668f38
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changing molden 'Atoms' label to match coordinate units
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2020-06-16 10:57:24 -04:00 |
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ebf49ce789
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Fixed bug in deterministic PT2 for buffer size
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2020-06-13 00:05:11 +02:00 |
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b4bbd01574
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Fixed determinstic PT2
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2020-06-12 23:45:23 +02:00 |
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Emmanuel Giner
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0850fa6f72
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fixed bug in g0_UEG_mu_inf, src/dft_utils_func/on_top_from_ueg.irp.f
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2020-06-08 15:17:53 +02:00 |
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Emmanuel Giner
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4244e0b27e
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removed FPE in g0_UEG_mu_inf, src/dft_utils_func/on_top_from_ueg.irp.f
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2020-06-08 14:52:23 +02:00 |
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Emmanuel Giner
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f35faaba9c
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fixed the ao effective potential in DFT
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2020-06-08 14:47:19 +02:00 |
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Emmanuel Giner
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3987b9794d
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removed a lot of floating point exceptions in DFT
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2020-06-08 12:52:08 +02:00 |
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Emmanuel Giner
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ff15a50895
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removed a floating point exception in routines_exc_sr_lda.irp.f
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2020-06-08 12:24:35 +02:00 |
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Emmanuel Giner
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408257dbfd
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removed a floating point exception in routines_exc_sr_lda.irp.f
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2020-06-08 12:00:25 +02:00 |
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Emmanuel Giner
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7648010331
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fixed another floating point exception in aos_in_r.irp.f
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2020-06-08 11:55:44 +02:00 |
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Emmanuel Giner
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47528188b5
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fixed floating point exception in AOs
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2020-06-08 11:50:41 +02:00 |
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Emmanuel Giner
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48b0952b55
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removed floating points exceptions in DFT
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2020-06-06 18:07:26 +02:00 |
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Emmanuel Giner
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125294a05a
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Merge pull request #112 from QuantumPackage/dev
Dev
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2020-06-06 17:30:40 +02:00 |
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ae01d339df
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Moved lin_dep_cutoff
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2020-06-04 18:42:44 +02:00 |
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169e19e46a
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Add state-averaged density
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2020-05-28 18:05:17 +02:00 |
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4ccb17a5dd
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Cleaned mo_get for multiple integrals
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2020-05-28 11:57:12 +02:00 |
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Emmanuel Giner
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8f70c96fac
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Merge pull request #108 from QuantumPackage/dev
Dev
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2020-05-26 16:38:49 +02:00 |
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811cdf86a6
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updated tests
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2020-05-26 11:00:35 +02:00 |
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f536aea568
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updated tests
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2020-05-26 09:52:06 +02:00 |
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bdc065a68f
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Fixing tests
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2020-05-26 02:52:10 +02:00 |
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465737c85a
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DIIS stability
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2020-05-25 23:34:51 +02:00 |
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a460863632
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DIIS stability
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2020-05-25 23:32:23 +02:00 |
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5803482a60
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Fixed NaN in SCF
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2020-05-25 23:27:38 +02:00 |
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a90b446beb
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Fixed floating-point exceptions
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2020-05-25 19:22:10 +02:00 |
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75891f14b7
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Linear dependencies cutoff
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2020-05-25 11:31:28 +02:00 |
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9c52a612dd
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Interatomic distance
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2020-05-25 09:29:57 +02:00 |
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512525508b
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Fixed division by zero in RSDFT
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2020-05-20 11:45:41 +02:00 |
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Emmanuel Giner LCT
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346ea702c4
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minor modifs on basis correction
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2020-05-19 11:46:29 +02:00 |
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d4bebb07bc
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Tuned selection
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2020-05-15 15:57:34 +02:00 |
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0776f88604
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Put back psi_average_norm_contrib_sorted in selection, but with 1.d-20
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2020-05-15 15:26:15 +02:00 |
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18d8d45cfc
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Match PT2 instead of rPT2
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2020-05-15 15:20:54 +02:00 |
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c614cb3922
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Fixed conversion
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2020-05-15 15:12:39 +02:00 |
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