Path |
Digest |
Size |
horton_grid/__init__.py |
sha256=w7lLeHA1uBSmXvQ_i0idXhOetRku1T5Gnko7nws1rV0
|
1427 |
horton_grid/_version.py |
sha256=ecxYgYmVW6voOj3t8NqL_62765FAcc-gUSyum7oXnIg
|
160 |
horton_grid/cache.py |
sha256=K6RJMj8lVSAPEQkomSjVA829BbE6XfBVXINlvGwT6Tc
|
12945 |
horton_grid/cell.cpp |
sha256=zIeUKdJVVapnzVKCKdNnOFcNZewDgAUm6GBhMShZvBk
|
10939 |
horton_grid/cell.h |
sha256=UHlCoHFSdRiVhJRohlHm3HmasN8wWiI_OE7FQJ6g8TY
|
7764 |
horton_grid/cell.pxd |
sha256=t9jHmYiLmyWJrdFBoTEWoaONJJkOtnE9eBlUuZhDd_o
|
1922 |
horton_grid/cext.cpython-310-darwin.so |
sha256=-KzBPwWeQMW6KenFsPfJq-bbInNgnfet92x45VFY0vY
|
289624 |
horton_grid/cext.pxd |
sha256=LKSiwCNkvXO8cnbw_uXCZWmSFK4VcFi-TFpZF4GEhAQ
|
950 |
horton_grid/cext.pyx |
sha256=-00usXKrT5VZx1wJ0Q_7zeNDTvCyWkgq54is6OGkPl4
|
17345 |
horton_grid/constants.py |
sha256=kSSLuMlGEPzfzv-t_syRtQ42btONpf2AUO4kSPqbGLU
|
1528 |
horton_grid/context.py |
sha256=WwM8CtsnRk-zz6yRGFZF5_t69D2iluoGcsbGMcu9cNY
|
2080 |
horton_grid/context.py.bak |
sha256=JtZPY_mkNr2LCuGL2Z_zHlDQvLFVfQQUVaVlEIvSRnI
|
3472 |
horton_grid/exceptions.py |
sha256=Jycnx6PBva2DaKEtu1ANiNI3m3UQs3itLVNGkG2kWf0
|
1366 |
horton_grid/log.py |
sha256=qYf_t3aAJJhJixXIs4j-UT9VC5Vat5y9Afm2WSO7hQo
|
25315 |
horton_grid/moments.cpp |
sha256=p2SGKcn1qgZT6Kfn343J7BAZkMeJIgELhk1REwszHtA
|
4439 |
horton_grid/moments.h |
sha256=pCsyBlPaGdkvYgLNWssdHSlGzUvHVrzQGUoFSWfozIY
|
1653 |
horton_grid/moments.pxd |
sha256=rkJQ5wg2uYk4a4ftF-W5y00sef4Z5s7WdWodR2p6j1M
|
1179 |
horton_grid/moments.py |
sha256=DnmHDeKw2_utBX0Rcn73aK7daU-qiRj6d8w30fffhi4
|
28004 |
horton_grid/nucpot.cpp |
sha256=m1m4ZxTzecjBf7lT82QgHJL_ztxgBtwUSwsb0nqIizA
|
1555 |
horton_grid/nucpot.h |
sha256=K8pUDDHiZw7saFitQRiqCVJkbO2nZ4XL5byjHmVR2Lc
|
1878 |
horton_grid/nucpot.pxd |
sha256=25hCwR8Ko_XXMbGm6IisSeMRcfuvHMKzKmmJRgVnwS0
|
1061 |
horton_grid/periodic.py |
sha256=U7DW6qYl2nPy99ULfuR36DOzSQz3zBzXztYvlHzagGw
|
9563 |
horton_grid/quadprog.py |
sha256=AuZ1RplJGymUCcXaLr1s6QkIKqPcpNrROMx-pzfE2zI
|
28186 |
horton_grid/units.py |
sha256=D9O76CuaL7WeHhfs3O3XBiTdyep4R1KqUJEr3LEvhRQ
|
4378 |
horton_grid/utils.py |
sha256=DCrMcdsMrwQmpuJ4WfyGepYHSeu1ibwqO9zmkDU4FMM
|
5365 |
horton_grid/data/elements.csv |
sha256=P_srRIgFSAvmhdz1y1nM4mk-e9ki9hV_s0fhQZmQyug
|
15569 |
horton_grid/data/references.bib |
sha256=4G0FQ5kO39qEOkAQj3WjPFgTnyQWJB-THYGD0IMmTyo
|
15117 |
horton_grid/data/examples/expectation_r.py |
sha256=LmVL3zCYixw1au8Jiv3SSV3ALFLG2qml0sKSVw5uY_Q
|
2153 |
horton_grid/data/grids/tv-13.7-3.txt |
sha256=xN-HiAp4jQeoItqzzS_Vpb-uvfdbZhtcg6CWM8EpI-s
|
27767 |
horton_grid/data/grids/tv-13.7-4.txt |
sha256=BPNbRSgT2l7zBma56zcGdVUk9QFIB0_Oiy1Oq8XoTBs
|
31311 |
horton_grid/data/grids/tv-13.7-5.txt |
sha256=13UscX_YWh-xHJC2QQXaQUhFXaeZAG-WX-863xZwMEM
|
36583 |
horton_grid/data/grids/tv-13.7-6.txt |
sha256=SgWlrfRO0XlJQyzxQ3QkXQA1ESEAezZhYHrt9K9NpI0
|
44540 |
horton_grid/data/grids/tv-13.7-7.txt |
sha256=qvAfeqzFPRJyRcCwb15TvlC-I09UvrimPoLM-wi8jPk
|
56040 |
horton_grid/data/grids/tv-13.7-8.txt |
sha256=XRrie2tdB3SPU7RV_r2jGlCSZKjSNyJXkdrwLRXnxBU
|
66265 |
horton_grid/data/test/2h-azirine-cc.fchk |
sha256=QuedCfU6v5ear5_4WoOap15Fgo4kvIMDeAXSaj2telU
|
42617 |
horton_grid/data/test/2h-azirine-ci.fchk |
sha256=wVNyDrz3omFbP3H1M28HuXSm1CGYl_brFtg3Fg2hGTY
|
42617 |
horton_grid/data/test/2h-azirine-mp2.fchk |
sha256=YY_CPeifdhTDVjKzrl7ot7s6_FfTTh6_MCaPDXoFVO0
|
42617 |
horton_grid/data/test/2h-azirine-mp3.fchk |
sha256=2Q3pI04yhBWxS-r4wzj9ZOD3ngliBgJydSh5OlZyXKs
|
42617 |
horton_grid/data/test/2h-azirine.xyz |
sha256=c5Z0xiTXhNFqbToSKDgyWhPwiXJLdNYXhMpbHCVJDRo
|
311 |
horton_grid/data/test/CHGCAR.oxygen |
sha256=bpXx4WP02azGwj_JnGW8YfKzwSFa7-8xvW7zQ_yp_0E
|
403 |
horton_grid/data/test/CHGCAR.water |
sha256=uPX0Nfm-YkLhNcRPQCizMqLMVRehxY95NEelr9gQRGM
|
795 |
horton_grid/data/test/F.molden |
sha256=oEsEeGkArCbcxpxisXfP3HVIE1IZeTstPMZGVumFfkw
|
50057 |
horton_grid/data/test/FCIDUMP.molpro.h2 |
sha256=8y9xewb3-uqg9iGxk_vLqSP4l2wzj78QofmIIeLKDK8
|
1622 |
horton_grid/data/test/FCIDUMP.molpro.h2-erf |
sha256=vlpFX0S-Fs_S5ssNoofHJX7Y91Y0TZAatj1oGvK3klI
|
470 |
horton_grid/data/test/FCIDUMP.psi4.h2 |
sha256=TuvPZlZ8IIGxvQq_9O9-vMvrsEjSHKvBXQAbP0J5qK0
|
12745 |
horton_grid/data/test/LOCPOT.oxygen |
sha256=z1olnWnxL1e9utthaJ9d2ze3TDiVmCnxjsaU92gscRI
|
402 |
horton_grid/data/test/POSCAR.cubicbn_cartesian |
sha256=iLuKh8LSBTTeRAPDLYBT6Es1bsNu_CiUYJXaf7v1GwY
|
185 |
horton_grid/data/test/POSCAR.cubicbn_direct |
sha256=gGmuFqmDB4gX8tbNBTk9NMOeG13TlDgMMOUi6-QgQAU
|
109 |
horton_grid/data/test/POSCAR.water |
sha256=06aEXPgK18A5Haw0e08pRtXXKmF0ImK4v6eRDh-oto0
|
333 |
horton_grid/data/test/aelta.cube |
sha256=sv6mqWzvkAzKyduoFRUo5F9th_CnfjCFcGP7twP4zgw
|
26888 |
horton_grid/data/test/atom_001_001_hf_lan.fchk |
sha256=vcVQ0nA7BFH8Od-6VQ12qkOelqpBdol71pndwzb8RmE
|
2497 |
horton_grid/data/test/atom_001_001_hf_sto3g.fchk |
sha256=Z7K1o2PA50zOMXAEQ2yOxA8T40b8uh4aTYuXu0lWJgE
|
2496 |
horton_grid/data/test/atom_001_002_hf_lan.fchk |
sha256=hvtG7al-YddCoc-ShnUR2EFZ2J2WIdFM_q-aGEpQYzY
|
2260 |
horton_grid/data/test/atom_001_002_hf_sto3g.fchk |
sha256=YZrgKfH0Xr4U7-ZzSEBA_wHKBNZb5cZ6J8Z95c8-a3I
|
2259 |
horton_grid/data/test/atom_006_005_hf_sto3g.fchk |
sha256=TV6jTUhLIKHErmU6iOmgatBp8hUnsuQ_1KaBa0i5mP8
|
3280 |
horton_grid/data/test/atom_006_006_hf_sto3g.fchk |
sha256=yyd1IxXJ6cly3K_377GN1_DOJtT9s6ubFRJdJsS6z14
|
3280 |
horton_grid/data/test/atom_006_007_hf_sto3g.fchk |
sha256=XCnHd98MsC0VUsRszzPz9Gi1z4SuERzwgS2_kiatpVg
|
3280 |
horton_grid/data/test/atom_008_007_hf_lan.fchk |
sha256=j1dvePDmOHE66J5QAvaheWOPmBb1PlOmrR8g9Acj23A
|
4196 |
horton_grid/data/test/atom_008_007_hf_sto3g.fchk |
sha256=D5jGKckgK7NpUP67YurPQeafjhE7cs2EUiEp6A2pi-8
|
4195 |
horton_grid/data/test/atom_008_008_hf_lan.fchk |
sha256=ztuPMa9cyZV4UwcqAP1yFBhwfW21CkfMyyRpUESPdrw
|
4196 |
horton_grid/data/test/atom_008_008_hf_sto3g.fchk |
sha256=MskTfZT8YzLnKcH-_uDJp5P1hcFR2i9TR3Y6zKukLKE
|
4195 |
horton_grid/data/test/atom_008_009_hf_lan.fchk |
sha256=QGL5yHdDNrkuFQxCbbBh5zyjCKA53COyyJUa-EJB6BA
|
4196 |
horton_grid/data/test/atom_008_009_hf_sto3g.fchk |
sha256=PCowIPUqE21sDRGKkbIIaqnl1Tz4UktYJqfSEAAaVXY
|
4195 |
horton_grid/data/test/atom_008_010_hf_lan.fchk |
sha256=RCIzlwpmSkKO_7EM_YkqixA19hykZVfworAICInHEQQ
|
3281 |
horton_grid/data/test/atom_014_011_hf_lan.fchk |
sha256=mpvJUk8tOU3o-bH6iAgkD23sE2pWs87dIZo4cJ18hT4
|
3552 |
horton_grid/data/test/atom_014_012_hf_lan.fchk |
sha256=7g_G2J9OjbxUiBKKy7CKolGs2pO2FZUGBP9uTU3wdmw
|
2879 |
horton_grid/data/test/atom_014_013_hf_lan.fchk |
sha256=DBhIDOpwsESNYKMPXiukuD4Eo1dC3u06gmaqoNcJ0NE
|
3552 |
horton_grid/data/test/atom_014_014_hf_lan.fchk |
sha256=uej0gvSZFjg73eutDCAsn3vm9MHtDmuC9AEBP-P7s74
|
3552 |
horton_grid/data/test/atom_o.cp2k.out |
sha256=qUQa_1GxAKPTKnt2qolU95gV6xrLArgaY55xhAYR4po
|
31270 |
horton_grid/data/test/atom_om1.cp2k.out |
sha256=usHPHgd2itbI_s89sWKyraFXA_oJt04BSAs20tynRWM
|
34024 |
horton_grid/data/test/atom_om2.cp2k.out |
sha256=gbVyUdCq7KFcAlQjbsBZhdJj1GheDRKIJ88Rig_V1HM
|
27300 |
horton_grid/data/test/atom_op1.cp2k.out |
sha256=ifX8cscVYc_hn0cc4ASKrNMm6bFBxYZEp8d51MjTF5g
|
29326 |
horton_grid/data/test/atom_op2.cp2k.out |
sha256=holNLmbcgXInK7VthuPpx_PGLg9sazIdfb3gVYZimuc
|
28840 |
horton_grid/data/test/atom_si.cp2k.out |
sha256=ru1AT0i_necK-WZNZ1ImQlwBlDp6S2bx_s8ka0RQCQY
|
28241 |
horton_grid/data/test/benzene-sto3g.fchk |
sha256=_QYeOANWKqjZR28XVJRQ-1tc7JSx_rYaNifSuO2N_L0
|
40364 |
horton_grid/data/test/carbon_gs_ae_contracted.cp2k.out |
sha256=_xxGcYs80PcdhV787L3tp4PuqYs7mxY8lxHvnxZxBN4
|
23477 |
horton_grid/data/test/carbon_gs_ae_uncontracted.cp2k.out |
sha256=5c3Z1j1JYUH_kN5lRo4sT1hPnC9B6vgJji3Aqm4sSYQ
|
40688 |
horton_grid/data/test/carbon_gs_pp_contracted.cp2k.out |
sha256=C5nbz4pHDVtghMR8XIP0pibd2RVVTjYbvA1j3BpTJME
|
30130 |
horton_grid/data/test/carbon_gs_pp_uncontracted.cp2k.out |
sha256=Yhh-VJgB5f5NoKs_AtHZP_s4QCaqfm-6BPTe3AzpCIA
|
35812 |
horton_grid/data/test/carbon_sc_ae_contracted.cp2k.out |
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|
20949 |
horton_grid/data/test/carbon_sc_ae_uncontracted.cp2k.out |
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|
36105 |
horton_grid/data/test/carbon_sc_pp_contracted.cp2k.out |
sha256=JoOmWcGDs7NT0uF851Ex2LXtLG8Hj1EvwrjFngsrV7w
|
28684 |
horton_grid/data/test/carbon_sc_pp_uncontracted.cp2k.out |
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|
34072 |
horton_grid/data/test/ch3_hf_sto3g.fchk |
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|
8333 |
horton_grid/data/test/ch3_rohf_sto3g_g03.fchk |
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|
5240 |
horton_grid/data/test/co_ccpv5z_cart_hf_g03.fchk |
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|
1037545 |
horton_grid/data/test/co_ccpv5z_pure_hf_g03.fchk |
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|
548353 |
horton_grid/data/test/co_pbe_sto3g.fchk |
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12517 |
horton_grid/data/test/electron_repulsion_0_2_2_3.json |
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|
4555 |
horton_grid/data/test/electron_repulsion_4_3_2_1.json |
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|
35419 |
horton_grid/data/test/erf_repulsion_0_2_2_3.json |
sha256=NwovCZU6foRj9pr8p9qTpU1yf55gIru91WqvkTjf46o
|
4555 |
horton_grid/data/test/erf_repulsion_4_3_2_1.json |
sha256=XJv9h2pCsKxvZ5IiVui47YqbggxvvabCFO42adLgvgk
|
35419 |
horton_grid/data/test/ethanol.mkl |
sha256=obmfXzfwdlDckvP6Dp7RBAMtbC9e6VLusfmz3JQaNDk
|
24335 |
horton_grid/data/test/h2.xyz |
sha256=3jPxIxKxRNm4vWsnkYJG35XrqXtI-dfeGm_YEEkhwSU
|
126 |
horton_grid/data/test/h2_ccpvqz.wfn |
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91311 |
horton_grid/data/test/h2_sto3g.mkl |
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607 |
horton_grid/data/test/h2o.molden.input |
sha256=K_Al3AL9tonmHJgKxV3EvvNaMeS_yBmmaKw21yH0TwY
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11936 |
horton_grid/data/test/h2o.xyz |
sha256=zl79jThX1akdCXrJNzE95SJJon4dv3Sd-MX1m3zWZ9I
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horton_grid/data/test/h2o_sto3g.fchk |
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14169 |
horton_grid/data/test/h2o_sto3g.wfn |
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3032 |
horton_grid/data/test/h2o_sto3g_decontracted.wfn |
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3034 |
horton_grid/data/test/h3_hfs_321g.fchk |
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6002 |
horton_grid/data/test/h3_pbe_321g.fchk |
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horton_grid/data/test/h_sto3g.fchk |
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2545 |
horton_grid/data/test/he2_ghost_psi4_1.0.molden |
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1176 |
horton_grid/data/test/he_d_orbital.fchk |
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9462 |
horton_grid/data/test/he_d_orbital.wfn |
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638 |
horton_grid/data/test/he_p_orbital.fchk |
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8660 |
horton_grid/data/test/he_p_orbital.wfn |
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518 |
horton_grid/data/test/he_s_orbital.fchk |
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9276 |
horton_grid/data/test/he_s_orbital.wfn |
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536 |
horton_grid/data/test/he_s_virtual.fchk |
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9372 |
horton_grid/data/test/he_s_virtual.wfn |
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958 |
horton_grid/data/test/he_sp_orbital.fchk |
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10775 |
horton_grid/data/test/he_sp_orbital.wfn |
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|
694 |
horton_grid/data/test/he_spd_orbital.fchk |
sha256=gy5SnSUlsoouzFyXRevXN2tcjtJClTWVPendIcvioyw
|
18495 |
horton_grid/data/test/he_spd_orbital.wfn |
sha256=CVudod0mNaSgBaXbZxJqVZE7E9lLRqMrnA4i0DFB0fI
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1121 |
horton_grid/data/test/he_spdf_orbital.fchk |
sha256=DuUz4b3jygRboIIRz6a0ltCFagqWaoQ3_pWO3_Q8WGw
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19091 |
horton_grid/data/test/he_spdf_orbital.wfn |
sha256=0gIvk-TUniHuxn95izs9D1FdqPcYP0fuB-iIcp9EqYs
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1151 |
horton_grid/data/test/he_spdfgh_orbital.fchk |
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86688 |
horton_grid/data/test/he_spdfgh_orbital.wfn |
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|
2627 |
horton_grid/data/test/he_spdfgh_virtual.fchk |
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86688 |
horton_grid/data/test/he_spdfgh_virtual.wfn |
sha256=MF2H_zQ8HkeXPFRwobroDAD6tTqyreUoN0g-j5JOt7o
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