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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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Kevin Gasperich
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d58bf16961
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twist units in nexus script
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2020-05-08 16:49:04 -05:00 |
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Kevin Gasperich
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3e8404901c
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Merge pull request #1 from QuantumPackage/features_kpts
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2020-05-07 17:32:21 -05:00 |
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Kevin Gasperich
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6c64747bcb
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fixed attributes
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2020-05-07 17:30:53 -05:00 |
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Kevin Gasperich
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95294eaf14
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minor fixes in davidson
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2020-05-07 17:29:16 -05:00 |
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Kevin Gasperich
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c120ccf523
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more error checking
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2020-05-07 17:27:32 -05:00 |
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Kevin Gasperich
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e2802ea5b9
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separate allocation calls for debugging
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2020-05-07 17:25:08 -05:00 |
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398b7a2d32
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Add ccECP data
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2020-05-07 01:16:13 +02:00 |
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7aa00c1fc3
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Changed ncsu in ccecp
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2020-05-07 00:40:26 +02:00 |
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Emmanuel Giner
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61df4e01df
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added shank
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2020-04-30 19:35:21 +02:00 |
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Emmanuel Giner
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b0823fe003
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added shank
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2020-04-30 19:14:50 +02:00 |
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Emmanuel Giner
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9737de21b7
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removed spurious dependency
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2020-04-29 15:11:48 +02:00 |
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Emmanuel Giner
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2047abcdb0
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modifs
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2020-04-29 14:48:28 +02:00 |
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ef9e61bd24
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Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
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2020-04-28 15:49:18 +02:00 |
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Kevin Gasperich
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4e199be01a
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minor converter cleanup
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2020-04-27 14:44:38 -05:00 |
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Kevin Gasperich
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3baf71974d
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separate d1 kpts
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2020-04-27 14:32:40 -05:00 |
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Emmanuel Giner
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92ad3766eb
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added two_body_dens_rout.irp.f
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2020-04-27 11:31:24 +02:00 |
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Kevin Gasperich
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735e4d591b
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testing get_d1
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2020-04-24 12:18:40 -05:00 |
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59b05ff39d
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Merge remote-tracking branch 'origin/cleaning_dft' into dev
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2020-04-24 17:48:24 +02:00 |
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Kevin Gasperich
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882dd0f2b1
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selection d1 simplification
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2020-04-24 09:52:28 -05:00 |
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Kevin Gasperich
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8479bed7a5
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working on molecule converter
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2020-04-24 09:48:19 -05:00 |
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Emmanuel Giner
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47c1bec1d8
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removed comments for pseudo
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2020-04-24 16:32:29 +02:00 |
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Emmanuel Giner
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32030bc9c6
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added doc for prim_in_r
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2020-04-24 16:14:59 +02:00 |
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Emmanuel Giner
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792c685df3
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added prim_in_r
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2020-04-24 16:12:25 +02:00 |
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Emmanuel Giner
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4df9ebf4e0
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moved pseudo from h_core to v_e_n in order to make it clean for DFT
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2020-04-24 16:11:11 +02:00 |
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f182626685
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Fixed Forcing kill message
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2020-04-23 23:18:12 +02:00 |
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Emmanuel Giner
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88031a9968
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minor modifs for small ot
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2020-04-23 12:42:06 +02:00 |
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Emmanuel Giner
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4c3722f0e6
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Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
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2020-04-23 11:13:16 +02:00 |
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Emmanuel Giner
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20a66a79b5
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added function to compute mu(r) for a cas wave function in a given point in space
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2020-04-23 11:13:05 +02:00 |
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ddb8f64829
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Merge lpqlx139:qp2 into dev
Conflicts:
src/zmq/utils.irp.f
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2020-04-22 01:58:17 +02:00 |
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cbaeecb11f
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Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
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2020-04-22 01:57:11 +02:00 |
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