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2208d58c58
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Read only the n first atoms in xyz
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2020-05-29 00:11:10 +02:00 |
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Kevin Gasperich
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ca7321fdc7
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kpt_num interface and deinit map 2
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2020-05-28 14:55:36 -05:00 |
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Kevin Gasperich
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1ecf741b17
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always deinit mo map 2
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2020-05-28 14:44:27 -05:00 |
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Kevin Gasperich
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9043ec7eae
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add ocaml interface to nuclei/kpt_num
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2020-05-28 11:37:13 -05:00 |
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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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Kevin Gasperich
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a4889b6821
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Merge pull request #109 from kgasperich/features_kpts
davidson fix
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2020-05-26 16:25:37 -05:00 |
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Kevin Gasperich
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134de074f3
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fixed types
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2020-05-26 15:33:42 -05:00 |
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b6ebd8fd6d
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Revert travis compiling options
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2020-05-26 21:30:38 +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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0054a66253
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Travis compiling options without underflow
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2020-05-26 00:27:09 +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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764aed423e
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2020-05-15 15:58:10 +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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b2cbebc71d
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2020-05-15 15:18:33 +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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ceeef553b1
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Increased size of strings
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2020-05-15 14:53:55 +02:00 |
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f07c2fad45
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Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
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2020-05-15 14:06:38 +02:00 |
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51fda32648
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Merge pull request #107 from QuantumPackage/cleaning_dft
Cleaning dft
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2020-05-15 11:15:40 +02:00 |
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Kevin Gasperich
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5f8ed5cadb
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fixed incorrect index
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2020-05-14 14:22:34 -05:00 |
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Kevin Gasperich
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eb5cb4a322
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Update EZFIO.cfg
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2020-05-14 13:15:33 -05:00 |
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051875a148
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Add cc-pv5z ECP BFD
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2020-05-14 11:34:58 +02:00 |
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Kevin Gasperich
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eab285c4e1
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Merge pull request #105 from kgasperich/features_kpts
add random imaginary part for complex davidson guess
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2020-05-13 10:58:24 -05:00 |
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Kevin Gasperich
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4618e48d3a
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add random imaginary part for complex davidson guess
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2020-05-13 10:57:09 -05:00 |
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Kevin Gasperich
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83c1e06f59
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Merge pull request #104 from kgasperich/features_kpts
fixed problem in complex davidson
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2020-05-13 10:55:31 -05:00 |
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Kevin Gasperich
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655af00b9c
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fixed problem in davidson
previously got errors when compiling with -O2 and avx
seems to be fixed after removing check for dressing state
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2020-05-13 10:52:57 -05:00 |
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eb91084ee9
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Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
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2020-05-13 11:48:20 +02:00 |
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329bcf805b
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Fixed schwartz screening when integrals are read
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2020-05-12 22:48:37 +02:00 |
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a62456b238
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Avoid to provide ao basis when reading integrals
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2020-05-12 21:57:05 +02:00 |
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91bcfed673
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Fixed compile error in previous commit
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2020-05-12 19:10:12 +02:00 |
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08089a4dad
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Introduced screening.irp.f
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2020-05-12 18:48:51 +02:00 |
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4699ad5822
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Removed redundant files
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2020-05-12 16:35:03 +02:00 |
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Kevin Gasperich
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faaddd438a
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Merge pull request #103 from kgasperich/features_kpts
Features kpts
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2020-05-11 16:01:03 -05:00 |
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Kevin Gasperich
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11ad53d1b0
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put complex mo coef back into converter
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2020-05-11 15:59:27 -05:00 |
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Emmanuel Giner
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e864eb1cf3
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added the possibility to use no_vvvv integrals from EZFIO
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2020-05-11 16:04:16 +02:00 |
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e60d504478
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Added missing atoms to ccECP basis
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2020-05-11 11:26:42 +02:00 |
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602e9e6fe7
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Working on normf
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2020-05-11 11:17:03 +02:00 |
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579a52b504
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Added hydrogen in ccECP
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2020-05-11 10:21:01 +02:00 |
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