| Path |
Digest |
Size |
| pyxdh/__init__.py |
sha256=GxLJ0omnAusYSM0AiJvGGbOULYPEbBjrBXk_Ngr86hs
|
109 |
| pyxdh/DerivOnce/__init__.py |
sha256=985lAxlJmW25G1UdeqZ4sO7MxI7AXHsJg45vHrUxXUc
|
1044 |
| pyxdh/DerivOnce/deriv_once_df.py |
sha256=0ZxoMBqoMcMdFlOHc7zquAqYC4viaQtGUtuNpfGwC5U
|
2441 |
| pyxdh/DerivOnce/deriv_once_r.py |
sha256=MdRiG0kv-oY572apsiBZFOYU1KA8LfKvD-ot0BkUb74
|
22377 |
| pyxdh/DerivOnce/deriv_once_u.py |
sha256=e-LiBd8QEQSF3krnCpDaAqFtrTq3U5r-QvI1_Ru2u9o
|
26145 |
| pyxdh/DerivOnce/dipole_r.py |
sha256=OLalyBVlVNJ9Mvj8ZfTc2uwx1Nei7TRwSUUMIJqXY_c
|
5566 |
| pyxdh/DerivOnce/dipole_u.py |
sha256=57FxZ567-hlVwqsxu-RXhEkTKOSOabfK7U_BHlrclQ4
|
1120 |
| pyxdh/DerivOnce/grad_r.py |
sha256=YGlYTcI9lyBKLT9bxu01KMClXTyoiVm5i0S175RhWpM
|
14047 |
| pyxdh/DerivOnce/grad_rdf.py |
sha256=aSCfbZLehoYiQ9sFEMwomlCFGN_M-J0Zu1xluQxl1zg
|
422 |
| pyxdh/DerivOnce/grad_u.py |
sha256=q0FtvgAptOcBcObPwrLU2tQgDznPYZujLoZIRY9pv0g
|
5546 |
| pyxdh/DerivTwice/__init__.py |
sha256=H0PzBwo20xUPNrMzLPyB6CTg0QSV0WpVb03b4E7YN6Q
|
893 |
| pyxdh/DerivTwice/deriv_twice_r.py |
sha256=AKF5G82EQK3ZRphUX4Y0emLDLPRyNdd2Z_kMUTujYPg
|
17584 |
| pyxdh/DerivTwice/deriv_twice_u.py |
sha256=ivuYTJgb1dKdIQF7kB0OX94Zefx0XAQIvWplkUEhqKU
|
10360 |
| pyxdh/DerivTwice/dipderiv_r.py |
sha256=o2tDo7xfdyDBSC2zgmKDRCbQTXZzr5wKBUPkCoLMtyk
|
2691 |
| pyxdh/DerivTwice/hess_r.py |
sha256=cwMZ5NKJ8m9aqf9hLSQ1BScV4f_EDb1djyygK4TmLoQ
|
18226 |
| pyxdh/DerivTwice/hess_u.py |
sha256=ACdOesj_GtatnFcG7zwQ_hMhGJd21vTzDbMMeva51z4
|
988 |
| pyxdh/DerivTwice/polar_r.py |
sha256=bTx2Q-O4Ity-gksN4H_H9ITVSnZnU3VpdBGIXGCFKWc
|
1958 |
| pyxdh/DerivTwice/polar_u.py |
sha256=n1u9nYRmKI_Gn-dOgHADzhxrlSNNNpCoJdfr4IgYlZE
|
713 |
| pyxdh/Test/test_dipderiv_r.py |
sha256=GHroDloXQkcOcIh2pQOIwN9w7HPQGUiTY3rrpDj5vWI
|
3501 |
| pyxdh/Test/test_dipole_r.py |
sha256=4NSQuLPInCLMWR6Fs4_NgPYugO2NbtmOp-k4c_M13Dk
|
3768 |
| pyxdh/Test/test_dipole_u.py |
sha256=s9FM0IpZ0e10xYbDoZsccvlOQOUI7UR_Os51j_kN7pI
|
1154 |
| pyxdh/Test/test_grad_r.py |
sha256=zeUaDglU7lquC2g8UuhUxs-_BU5ne2aZ9IjMOfYTeDU
|
5158 |
| pyxdh/Test/test_grad_rdf.py |
sha256=pX0w0ZidKOAkazcvwKFS300V9JsXc4rHdrIhrpva5HM
|
1304 |
| pyxdh/Test/test_grad_u.py |
sha256=uj8XDK5IMhPbQezericUFlQLqkuB5dY4x4odvkoa25A
|
4926 |
| pyxdh/Test/test_hess_r.py |
sha256=CcEQ-LXtmF971ho0WKbfJt9zAU9m88ww6LY9fkyKYd8
|
4111 |
| pyxdh/Test/test_hess_u.py |
sha256=r4ZO9VWwSbHVsLBTukUPKoJefJDkPvvmjnraFdn7VxA
|
1308 |
| pyxdh/Test/test_polar_r.py |
sha256=p7prDqdjRcTBbIcOWC53JK0DFtwlzwgO2OPPygyXspo
|
3700 |
| pyxdh/Test/test_polar_u.py |
sha256=sPzaX1FSAEzUUEFKX47eiFAw-Cjcoub5or71aUzEWB0
|
1289 |
| pyxdh/Test/test_util_deriv_numerical.py |
sha256=7AWK1Z7JnD791ERV3j48tmQ7TKk4cjnSTBQagdRmZa0
|
1935 |
| pyxdh/Test/test_util_grid.py |
sha256=ZBrF0QeXWH9PiQn2RjyPZW1aTO-Lrzy4yDHVGm8Pexs
|
2645 |
| pyxdh/Utilities/__init__.py |
sha256=NE3kTmJItigi0F3fC5lDyf3E6IuXwcIbo7jX7VGI8jg
|
585 |
| pyxdh/Utilities/cached_property.py |
sha256=mJhAosELl7a9rn7HSbfatRAoaf5vODeHycmPuyttsMk
|
349 |
| pyxdh/Utilities/deriv_numerical.py |
sha256=pbZqzmpfRzmASkfF5v2PTc4iWyZXG0aeILuYyzr5XAY
|
4528 |
| pyxdh/Utilities/formchk_interface.py |
sha256=y3aMTwm37-Joex_Sbh0feql6EH_RimKfIQFsihb4jz4
|
3256 |
| pyxdh/Utilities/grid_helper.py |
sha256=uFNnQ4W_cCW0yuaRtfdnV8ewyDhguJcJfXGBWlOW638
|
17745 |
| pyxdh/Utilities/grid_iterator.py |
sha256=eleyIDOAghs-GebJ8vuL6QerMyyyIx2jRuLwMiGv5vc
|
10434 |
| pyxdh/Utilities/test_molecules.py |
sha256=NxuTIKEMg7XLxbrDDTKK0gvl8NkAxAhfXIYahBmx8KQ
|
4505 |
| pyxdh/Utilities/timing.py |
sha256=jBWst5CnCfmrZzjWtAsaNEVqIBsb0yWQJbh1OtTKLes
|
1255 |
| pyxdh/Validation/gaussian/CH3-B2PLYP-freq.fchk |
sha256=B51ACOb7W-iRg9b2bZSQhY0wIo8LS1b-cPJIRRIjLgY
|
30814 |
| pyxdh/Validation/gaussian/CH3-B3LYP-freq.fchk |
sha256=TSDAG56NO9o0-HsPZgmxi-o5W9gagxG4q_24XJqVaVI
|
26658 |
| pyxdh/Validation/gaussian/CH3-HF-freq.fchk |
sha256=iXh-NgUmi3QosPRdLfH4FI18t0St9iKGI8ADHJBcvuo
|
28111 |
| pyxdh/Validation/gaussian/CH3-MP2-freq.fchk |
sha256=v2EAYQUQDRj4-RWfbo1Q5TGxerSXfQfDShF8BCjfp2k
|
31030 |
| pyxdh/Validation/gaussian/CH3-XYG3-force.fchk |
sha256=YW_x5yZrDX8RGYgApiI2VT5KQKGRheN3O0w7K7_mAIs
|
31206 |
| pyxdh/Validation/gaussian/CH3-XYGJOS-force.fchk |
sha256=SH3ka3GpjfG4FQQTOLNB5096f63lGFS1JAhGKB2Tss4
|
31219 |
| pyxdh/Validation/gaussian/H2O2-B2PLYP-freq.fchk |
sha256=19K09Z5JS_9Nco6nr9d2B4OHWTNZePWCsXYyWlqAV90
|
33776 |
| pyxdh/Validation/gaussian/H2O2-B3LYP-freq.fchk |
sha256=f3-NEqtPrYUCmXTmIgJ98TrKA3nfLu6c4egIw5R94II
|
27034 |
| pyxdh/Validation/gaussian/H2O2-HF-freq.fchk |
sha256=4xDqbR6wxVaju6aXtOoGXo8aGqwMPT8ejj7nl9JbS4s
|
28487 |
| pyxdh/Validation/gaussian/H2O2-MP2-freq.fchk |
sha256=PPu-5VObJ-jR9AIGuCXBLVohdqD2dHEF2Hm8F-5spO4
|
31339 |
| pyxdh/Validation/gaussian/H2O2-XYG3-force.fchk |
sha256=5X6n11uFNcwAD5ofpWKaYVd3Bo8XGK-tdO2_Y2GkYEY
|
31557 |
| pyxdh/Validation/gaussian/H2O2-XYGJOS-force.fchk |
sha256=EVKh9WKEeBAp_EHo-qwQVawSsLq26r9IGwnulumLEuU
|
31569 |
| pyxdh/Validation/gaussian/NH3-B2PLYP-freq.fchk |
sha256=ZWjmE88agM6OB0v4EqMt1QPq56cwAiZrNDe14ioxidQ
|
98283 |
| pyxdh/Validation/gaussian/NH3-B3LYP-freq.fchk |
sha256=7QiUe2DvVBTtt5Xrm_Q9eEKF8lGX-ooXCOXltXRO0Ug
|
96280 |
| pyxdh/Validation/gaussian/NH3-HF-freq.fchk |
sha256=2bti6SUs-POCXrxoMymVL_tEusjA8HNqlANA8p8iA7A
|
97721 |
| pyxdh/Validation/gaussian/NH3-MP2-freq.fchk |
sha256=a0Q7A5vw0gDxEryz70WM4iQBy6OahcsS_pPfOOGaiNw
|
98258 |
| pyxdh/Validation/gaussian/NH3-XYG3-freq.fchk |
sha256=h0EcbDSK7B8RjW9zLMkBFJWcXAJxH4SnMqimZ6f5PFk
|
24869 |
| pyxdh/Validation/gaussian/NH3-XYGJOS-freq.fchk |
sha256=s0YsSK6TX8HXoY3GAgRZd20MNwOeK3iW7g0rWKUh5H8
|
24881 |
| pyxdh/Validation/numerical_deriv/CH3-HFB3LYP-grad.dat |
sha256=P-43Y7LvePT0Y5L_f6s5GdgPXnYFQcDVZq8Kp0MzVjQ
|
222 |
| pyxdh/Validation/numerical_deriv/CH3-HFB3LYP-grad.py |
sha256=rqQPafAmyGf2gLMJoac5c9O4LARDGoozg-laij6fmrg
|
827 |
| pyxdh/Validation/numerical_deriv/NH3-HFB3LYP-dip.dat |
sha256=yNIhnKzzZJefvzoyoy6ZPeogCSEoTVIvlHAVLPUOizQ
|
150 |
| pyxdh/Validation/numerical_deriv/NH3-HFB3LYP-dip.py |
sha256=JiEl-PZ_wp-35Hv9G0Xp-m_Ab_uTPn0synEBxbVAatg
|
1191 |
| pyxdh/Validation/numerical_deriv/NH3-HFB3LYP-grad.dat |
sha256=oUV_agLVznapWG219w9QeNGi8a-0hX1_MudHP-Y82Fk
|
222 |
| pyxdh/Validation/numerical_deriv/NH3-HFB3LYP-grad.py |
sha256=cZXWj8WPggHOKgDBpvv-ZUUttc4mhn89uXYauIN0Dlo
|
790 |
| pyxdh/Validation/numerical_deriv/NH3-HFB3LYP-hess.dat |
sha256=8blixy4NZavXOEEToWv619Muy9Av1cLsDIgS_0AK5cI
|
1282 |
| pyxdh/Validation/numerical_deriv/NH3-HFB3LYP-hess.py |
sha256=iWSxjfPNSp_kgeO0JE3TfVetuXPy7OxVbwn5mq4syTw
|
918 |
| pyxdh/Validation/numerical_deriv/NH3-HFB3LYP-pol.dat |
sha256=6viQZEe8gXTMEa2HPsx30ivxjQxZaSY3oLDumiSBEtE
|
200 |
| pyxdh/Validation/numerical_deriv/NH3-HFB3LYP-pol.py |
sha256=nu-fq3YMyc1GsPFhU7ITV7avSzxG8bvVkx9ZoNSUpwA
|
1192 |
| pyxdh/Validation/numerical_deriv/df_mp2_grad_mp2.dat |
sha256=HIHxl_ZZBf9xCun32Szn9zwGgjm1pvXaj-fUg8KK0Pg
|
232 |
| pyxdh/Validation/numerical_deriv/df_mp2_grad_mp2.py |
sha256=NvVbDyUnlZM27VfiWaKD3lNIRtdaCjPJviuAldLs1Hk
|
1262 |
| pyxdh/Validation/numerical_deriv/mp2_hessian_b2plyp.dat |
sha256=ZvQ1t4assecrdqSnZM6L4fv3ggU29h6Djj_87mWBMlI
|
1316 |
| pyxdh/Validation/numerical_deriv/mp2_hessian_b2plyp.py |
sha256=6wPFcbEhzKhiK5Pl0D5GlLIqvN3obzAyAygBGrFHmnI
|
834 |
| pyxdh/Validation/numerical_deriv/ncdft_derivonce_hf_b3lyp.dat |
sha256=8SYE4yDiugEZJ6yIsdds8pX4-U9BlCOBSzVQOYw-Hhg
|
319 |
| pyxdh/Validation/numerical_deriv/ncdft_derivonce_hf_b3lyp.py |
sha256=lEYLLXBeVg53YBqrAgQbuAkKojZH_aoOU6lslALw8_0
|
1496 |
| pyxdh/Validation/numerical_deriv/ncdft_derivonce_uhf_ub3lyp.dat |
sha256=pgO6oYwlorcmy2z4dJ4Le6poBSC0Q62tlcJpWg057ag
|
293 |
| pyxdh/Validation/numerical_deriv/ncdft_derivonce_uhf_ub3lyp.py |
sha256=WFCl9-KCBbCDSjr0N9DkQlOKz8awLYU1dteW4sm_EAo
|
1484 |
| pyxdh/Validation/numerical_deriv/ncdft_dipderiv_hf_b3lyp.dat |
sha256=0bMnl0V1sGFPvSmtPOyP59P34rx8pTsW77yMOPsUTEo
|
456 |
| pyxdh/Validation/numerical_deriv/ncdft_dipderiv_hf_b3lyp.py |
sha256=j9oKJVMmNFdNZaJwdkqIcNBbJCNCvlcbifJY4TmbfcM
|
778 |
| pyxdh/Validation/numerical_deriv/ncdft_hessian_hf_b3lyp.dat |
sha256=SmSofcaLiBdU-qImrzakpL1IVSyd34qHP4sHLcpR7HU
|
1316 |
| pyxdh/Validation/numerical_deriv/ncdft_hessian_hf_b3lyp.py |
sha256=c4YJYrdzS1ubMjzwOc74NNTDgNv_CQv2z1rRYeRjJbs
|
783 |
| pyxdh/Validation/numerical_deriv/ncdft_polarizability_hf_b3lyp.dat |
sha256=z-KxKhMYyq6jnqPbapDYgSHBaaCQqyNHm1wzznRVBz0
|
243 |
| pyxdh/Validation/numerical_deriv/ncdft_polarizability_hf_b3lyp.py |
sha256=eOj4i2OmWtmRi4fLwx5XsZt05OVdHMwTVD90pB3ZpAY
|
933 |
| pyxdh/Validation/numerical_deriv/xdh_dipderiv_xyg3.dat |
sha256=lrMT4lk0H06faGe3sXSY_4h_bmGWANi8KlAbBRMb2nI
|
456 |
| pyxdh/Validation/numerical_deriv/xdh_dipderiv_xyg3.py |
sha256=ZBebVRY0dUcPovBntGOD5dUtb16qzzkhwA5AUnbHHG8
|
900 |
| pyxdh/Validation/numerical_deriv/xdh_hessian_xyg3.dat |
sha256=Cui89GYrynq_5EKbDn15-lpzZ2sDp3iaerJbXwXEotQ
|
1316 |
| pyxdh/Validation/numerical_deriv/xdh_hessian_xyg3.py |
sha256=QlEVTBLUMOh15T_zTUsYqHEZyJJnUc3hCFzLBZg3Rmw
|
905 |
| pyxdh/Validation/numerical_deriv/xdh_polarizability_xyg3.dat |
sha256=yLvXvrY7Cdt5EABbk7RYIzshvhTRPHPGQIZWbTBVd00
|
243 |
| pyxdh/Validation/numerical_deriv/xdh_polarizability_xyg3.py |
sha256=SLzPc2qqHnHYtjfevuWblBoOMHe_b8RONtnOZAIFy5U
|
1053 |
| pyxdh-0.0.7.dist-info/LICENSE |
sha256=IwGE9guuL-ryRPEKi6wFPI_zOhg7zDZbTYuHbSt_SAk
|
35823 |
| pyxdh-0.0.7.dist-info/METADATA |
sha256=3d_IEJg1sXEfThVSRYXh4nNcY8C44i6JSwfh4_nsu1g
|
16015 |
| pyxdh-0.0.7.dist-info/WHEEL |
sha256=oiQVh_5PnQM0E3gPdiz09WCNmwiHDMaGer_elqB3coM
|
92 |
| pyxdh-0.0.7.dist-info/top_level.txt |
sha256=ZYZLPCIchF-zlEG3wzaMZgQQPxrC6JGQq0Np_CAojj4
|
6 |
| pyxdh-0.0.7.dist-info/RECORD |
— |
— |