From 313b92f41564c37d7347fac9088df3dfb6152edb Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Tue, 20 Feb 2024 12:23:16 +0100 Subject: [PATCH 1/2] Include PAW basis sets by Huang et al. --- basis_set_exchange/data/METADATA.json | 200 ++ basis_set_exchange/data/REFERENCES.json | 15 + basis_set_exchange/data/paw-l05.1.table.json | 25 + basis_set_exchange/data/paw-l05.metadata.json | 14 + .../data/paw-l1-contracted.1.table.json | 25 + .../data/paw-l1-contracted.metadata.json | 14 + basis_set_exchange/data/paw-l1.1.table.json | 25 + basis_set_exchange/data/paw-l1.metadata.json | 14 + .../data/paw-l2-contracted.1.table.json | 25 + .../data/paw-l2-contracted.metadata.json | 14 + basis_set_exchange/data/paw-l2.1.table.json | 25 + basis_set_exchange/data/paw-l2.metadata.json | 14 + .../data/paw/paw-l05.1.element.json | 85 + basis_set_exchange/data/paw/paw-l05.1.json | 1240 ++++++++++++ .../data/paw/paw-l1-contracted.1.element.json | 85 + .../data/paw/paw-l1-contracted.1.json | 1048 +++++++++++ .../data/paw/paw-l1.1.element.json | 85 + basis_set_exchange/data/paw/paw-l1.1.json | 1675 +++++++++++++++++ .../data/paw/paw-l2-contracted.1.element.json | 85 + .../data/paw/paw-l2-contracted.1.json | 1048 +++++++++++ .../data/paw/paw-l2.1.element.json | 85 + basis_set_exchange/data/paw/paw-l2.1.json | 1675 +++++++++++++++++ .../tests/sources/paw-l05.nw.1.py | 167 ++ .../tests/sources/paw-l1-contracted.nw.1.py | 163 ++ .../tests/sources/paw-l1.nw.1.py | 225 +++ .../tests/sources/paw-l2-contracted.nw.1.py | 163 ++ .../tests/sources/paw-l2.nw.1.py | 225 +++ 27 files changed, 8464 insertions(+) create mode 100644 basis_set_exchange/data/paw-l05.1.table.json create mode 100644 basis_set_exchange/data/paw-l05.metadata.json create mode 100644 basis_set_exchange/data/paw-l1-contracted.1.table.json create mode 100644 basis_set_exchange/data/paw-l1-contracted.metadata.json create mode 100644 basis_set_exchange/data/paw-l1.1.table.json create mode 100644 basis_set_exchange/data/paw-l1.metadata.json create mode 100644 basis_set_exchange/data/paw-l2-contracted.1.table.json create mode 100644 basis_set_exchange/data/paw-l2-contracted.metadata.json create mode 100644 basis_set_exchange/data/paw-l2.1.table.json create mode 100644 basis_set_exchange/data/paw-l2.metadata.json create mode 100644 basis_set_exchange/data/paw/paw-l05.1.element.json create mode 100644 basis_set_exchange/data/paw/paw-l05.1.json create mode 100644 basis_set_exchange/data/paw/paw-l1-contracted.1.element.json create mode 100644 basis_set_exchange/data/paw/paw-l1-contracted.1.json create mode 100644 basis_set_exchange/data/paw/paw-l1.1.element.json create mode 100644 basis_set_exchange/data/paw/paw-l1.1.json create mode 100644 basis_set_exchange/data/paw/paw-l2-contracted.1.element.json create mode 100644 basis_set_exchange/data/paw/paw-l2-contracted.1.json create mode 100644 basis_set_exchange/data/paw/paw-l2.1.element.json create mode 100644 basis_set_exchange/data/paw/paw-l2.1.json create mode 100644 basis_set_exchange/tests/sources/paw-l05.nw.1.py create mode 100644 basis_set_exchange/tests/sources/paw-l1-contracted.nw.1.py create mode 100644 basis_set_exchange/tests/sources/paw-l1.nw.1.py create mode 100644 basis_set_exchange/tests/sources/paw-l2-contracted.nw.1.py create mode 100644 basis_set_exchange/tests/sources/paw-l2.nw.1.py diff --git a/basis_set_exchange/data/METADATA.json b/basis_set_exchange/data/METADATA.json index 67888afe..9a304f09 100644 --- a/basis_set_exchange/data/METADATA.json +++ b/basis_set_exchange/data/METADATA.json @@ -34308,6 +34308,206 @@ } } }, + "paw-l05": { + "display_name": "PAW-L05", + "other_names": [], + "description": "PAW-L05 basis set for use with PAW method", + "latest_version": "1", + "tags": [], + "basename": "paw-l05", + "relpath": "", + "family": "paw", + "role": "orbital", + "function_types": [ + "gto", + "gto_spherical" + ], + "auxiliaries": {}, + "versions": { + "1": { + "file_relpath": "paw-l05.1.table.json", + "revdesc": "Data from supporting information", + "revdate": "2024-02-20", + "elements": [ + "1", + "3", + "4", + "5", + "6", + "7", + "8", + "9", + "11", + "12", + "13", + "14", + "15", + "16", + "17" + ] + } + } + }, + "paw-l1": { + "display_name": "PAW-L1", + "other_names": [], + "description": "PAW-L1 basis set for use with PAW method", + "latest_version": "1", + "tags": [], + "basename": "paw-l1", + "relpath": "", + "family": "paw", + "role": "orbital", + "function_types": [ + "gto", + "gto_spherical" + ], + "auxiliaries": {}, + "versions": { + "1": { + "file_relpath": "paw-l1.1.table.json", + "revdesc": "Data from supporting information", + "revdate": "2024-02-20", + "elements": [ + "1", + "3", + "4", + "5", + "6", + "7", + "8", + "9", + "11", + "12", + "13", + "14", + "15", + "16", + "17" + ] + } + } + }, + "paw-l1-contracted": { + "display_name": "PAW-L1-contracted", + "other_names": [], + "description": "PAW-L1-contracted basis set for use with PAW method", + "latest_version": "1", + "tags": [], + "basename": "paw-l1-contracted", + "relpath": "", + "family": "paw", + "role": "orbital", + "function_types": [ + "gto", + "gto_spherical" + ], + "auxiliaries": {}, + "versions": { + "1": { + "file_relpath": "paw-l1-contracted.1.table.json", + "revdesc": "Data from supporting information", + "revdate": "2024-02-20", + "elements": [ + "1", + "3", + "4", + "5", + "6", + "7", + "8", + "9", + "11", + "12", + "13", + "14", + "15", + "16", + "17" + ] + } + } + }, + "paw-l2": { + "display_name": "PAW-L2", + "other_names": [], + "description": "PAW-L2 basis set for use with PAW method", + "latest_version": "1", + "tags": [], + "basename": "paw-l2", + "relpath": "", + "family": "paw", + "role": "orbital", + "function_types": [ + "gto", + "gto_spherical" + ], + "auxiliaries": {}, + "versions": { + "1": { + "file_relpath": "paw-l2.1.table.json", + "revdesc": "Data from supporting information", + "revdate": "2024-02-20", + "elements": [ + "1", + "3", + "4", + "5", + "6", + "7", + "8", + "9", + "11", + "12", + "13", + "14", + "15", + "16", + "17" + ] + } + } + }, + "paw-l2-contracted": { + "display_name": "PAW-L2-contracted", + "other_names": [], + "description": "PAW-L2-contracted basis set for use with PAW method", + "latest_version": "1", + "tags": [], + "basename": "paw-l2-contracted", + "relpath": "", + "family": "paw", + "role": "orbital", + "function_types": [ + "gto", + "gto_spherical" + ], + "auxiliaries": {}, + "versions": { + "1": { + "file_relpath": "paw-l2-contracted.1.table.json", + "revdesc": "Data from supporting information", + "revdate": "2024-02-20", + "elements": [ + "1", + "3", + "4", + "5", + "6", + "7", + "8", + "9", + "11", + "12", + "13", + "14", + "15", + "16", + "17" + ] + } + } + }, "pb4-d": { "display_name": "PB4-D", "other_names": [], diff --git a/basis_set_exchange/data/REFERENCES.json b/basis_set_exchange/data/REFERENCES.json index c2c56b94..6e969b7b 100644 --- a/basis_set_exchange/data/REFERENCES.json +++ b/basis_set_exchange/data/REFERENCES.json @@ -4094,6 +4094,21 @@ "title": "unpublished", "note": "As referenced in the original Basis Set Exchange" }, + "phung2020a": { + "_entry_type": "article", + "authors": [ + "Phung, Quan Manh", + "Hagai, Masaya", + "Xiong, Xiao-Gen", + "Yanai, Takeshi" + ], + "title": "Polarization consistent basis sets using the projector augmented wave method: a renovation brought by PAW into Gaussian basis sets", + "journal": "Phys. Chem. Chem. Phys.", + "volume": "22", + "pages": "27037-27052", + "year": "2020", + "doi": "10.1039/D0CP05229A" + }, "pietro1980a": { "_entry_type": "article", "authors": [ diff --git a/basis_set_exchange/data/paw-l05.1.table.json b/basis_set_exchange/data/paw-l05.1.table.json new file mode 100644 index 00000000..b0487677 --- /dev/null +++ b/basis_set_exchange/data/paw-l05.1.table.json @@ -0,0 +1,25 @@ +{ + "molssi_bse_schema": { + "schema_type": "table", + "schema_version": "0.1" + }, + "revision_description": "Data from supporting information", + "revision_date": "2024-02-20", + "elements": { + "1": "paw/paw-l05.1.element.json", + "3": "paw/paw-l05.1.element.json", + "4": "paw/paw-l05.1.element.json", + "5": "paw/paw-l05.1.element.json", + "6": "paw/paw-l05.1.element.json", + "7": "paw/paw-l05.1.element.json", + "8": "paw/paw-l05.1.element.json", + "9": "paw/paw-l05.1.element.json", + "11": "paw/paw-l05.1.element.json", + "12": "paw/paw-l05.1.element.json", + "13": "paw/paw-l05.1.element.json", 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+0.274672229174 -0.52871 1.00000 +O P +2.253520276385 0.34836 0.00000 +0.656943313556 0.49168 0.00000 +0.191511264287 0.31307 1.00000 +O D +0.957446389167 1.00000 +#BASIS SET +P S +1.040540661663 0.22373 0.00000 +0.356041605898 -0.70546 0.00000 +0.121826690490 -0.52802 1.00000 +P P +0.444520221411 0.41534 0.00000 +0.166238177682 0.51645 0.00000 +0.062168446761 0.19469 1.00000 +P D +0.479498947282 1.00000 +#BASIS SET +S S +1.162251823524 0.13870 0.00000 +0.409941411436 -0.74253 0.00000 +0.144591694682 -0.46674 1.00000 +S P +0.600373406610 0.40431 0.00000 +0.221561780591 0.51860 0.00000 +0.081765151618 0.21262 1.00000 +S D +0.531690378634 1.00000 +#BASIS SET +Si S +0.927079164990 0.30187 0.00000 +0.307446821943 -0.63490 0.00000 +0.101958443132 -0.61146 1.00000 +Si P +0.302602942429 0.45531 0.00000 +0.106944389047 0.52887 0.00000 +0.037795740705 0.13542 1.00000 +Si D +0.299949537829 1.00000 +END diff --git a/basis_set_exchange/tests/sources/paw-l1.nw.1.py b/basis_set_exchange/tests/sources/paw-l1.nw.1.py new file mode 100644 index 00000000..1be0ae98 --- /dev/null +++ b/basis_set_exchange/tests/sources/paw-l1.nw.1.py @@ -0,0 +1,225 @@ +BASIS "ao basis" SPHERICAL PRINT +#BASIS SET +Al S +0.074498522043 1.0 +Al S +0.224245266044 1.0 +Al S +0.674992442325 1.0 +Al P +0.027925866976 1.0 +Al P +0.078177208258 1.0 +Al P +0.218853577446 1.0 +Al D +0.244570012983 1.0 +#BASIS SET +B S +0.116719818632 1.0 +B S +0.419416461307 1.0 +B S +1.507114816290 1.0 +B P +0.090911851473 1.0 +B P +0.341950181948 1.0 +B P +1.286190139559 1.0 +B D +0.429126186446 1.0 +#BASIS SET +Be S +5.187818453636 1.0 +Be S +1.299620922697 1.0 +Be S +0.325573178361 1.0 +Be S +0.081560624808 1.0 +Be P +0.735608407691 1.0 +Be P +0.175846529978 1.0 +#BASIS SET +C S +0.169970578096 1.0 +C S +0.619526123585 1.0 +C S +2.258112092710 1.0 +C P +0.138081087999 1.0 +C P +0.512679732685 1.0 +C P +1.903522865549 1.0 +C D +0.810489468705 1.0 +#BASIS SET +Cl S +0.169851772937 1.0 +Cl S +0.473340011699 1.0 +Cl S +1.319095837509 1.0 +Cl P +0.098757265349 1.0 +Cl P +0.268842372589 1.0 +Cl P +0.731857256722 1.0 +Cl D +0.534625754413 1.0 +#BASIS SET +F S +0.349432541016 1.0 +F S +1.180557179987 1.0 +F S +3.988510203327 1.0 +F P +0.214956322292 1.0 +F P +0.716140388110 1.0 +F P +2.385866347238 1.0 +F D +0.878277585905 1.0 +#BASIS SET +H S +0.124195600556 1.0 +H S +0.548796556402 1.0 +H S +2.425026804247 1.0 +H P +1.294212702504 1.0 +#BASIS SET +Li S +0.047463419332 1.0 +Li S +0.209734390251 1.0 +Li S +0.926787725648 1.0 +Li S +4.095348823728 1.0 +Li P +0.609572318398 1.0 +Li P +0.115471234968 1.0 +#BASIS SET +Mg S +0.049959557214 1.0 +Mg S +0.127738556763 1.0 +Mg S +0.326606955580 1.0 +Mg S +0.835081483117 1.0 +Mg S +2.135169112384 1.0 +Mg P +0.367307527255 1.0 +Mg P +0.958290236436 1.0 +Mg P +2.500139825913 1.0 +Mg P +0.106272516233 1.0 +#BASIS SET +N S +0.213991222898 1.0 +N S +0.752719627437 1.0 +N S +2.647710639043 1.0 +N P +0.172666952971 1.0 +N P +0.602737346627 1.0 +N P +2.104006022967 1.0 +N D +0.997823110936 1.0 +#BASIS SET +Na S +0.033998628827 1.0 +Na S +0.095887391787 1.0 +Na S +0.270434197526 1.0 +Na S +0.762713990109 1.0 +Na S +2.151106021465 1.0 +Na P +0.295589627772 1.0 +Na P +0.871013568218 1.0 +Na P +2.566614538335 1.0 +Na P +0.075837001629 1.0 +#BASIS SET +O S +0.274672229174 1.0 +O S +0.933989881979 1.0 +O S +3.175920267806 1.0 +O P +0.191511264287 1.0 +O P +0.656943313556 1.0 +O P +2.253520276385 1.0 +O D +0.957446389167 1.0 +#BASIS SET +P S +0.121826690490 1.0 +P S +0.356041605898 1.0 +P S +1.040540661663 1.0 +P P +0.062168446761 1.0 +P P +0.166238177682 1.0 +P P +0.444520221411 1.0 +P D +0.479498947282 1.0 +#BASIS SET +S S +0.144591694682 1.0 +S S +0.409941411436 1.0 +S S +1.162251823524 1.0 +S P +0.081765151618 1.0 +S P +0.221561780591 1.0 +S P +0.600373406610 1.0 +S D +0.531690378634 1.0 +#BASIS SET +Si S +0.101958443132 1.0 +Si S +0.307446821943 1.0 +Si S +0.927079164990 1.0 +Si P +0.037795740705 1.0 +Si P +0.106944389047 1.0 +Si P +0.302602942429 1.0 +Si D +0.299949537829 1.0 +END diff --git a/basis_set_exchange/tests/sources/paw-l2-contracted.nw.1.py b/basis_set_exchange/tests/sources/paw-l2-contracted.nw.1.py new file mode 100644 index 00000000..e847ac6b --- /dev/null +++ b/basis_set_exchange/tests/sources/paw-l2-contracted.nw.1.py @@ -0,0 +1,163 @@ +BASIS "ao basis" SPHERICAL PRINT +#BASIS SET +Al S +0.674992442325 -0.26445 0.00000 +0.224245266044 0.60804 0.00000 +0.074498522043 0.62024 1.00000 +Al P +0.218853577446 0.40367 0.00000 +0.078177208258 0.54906 0.00000 +0.027925866976 0.17060 1.00000 +Al D +0.244570012983 1.00000 +#BASIS SET +B S +1.507114816290 0.17666 0.00000 +0.419416461307 -0.47546 0.00000 +0.116719818632 -0.68704 1.00000 +B P +1.286190139559 0.20786 0.00000 +0.341950181948 0.50639 0.00000 +0.090911851473 0.48111 1.00000 +B D +0.429126186446 1.00000 +#BASIS SET +Be S +5.187818453636 0.01419 -0.01286 0.00000 +1.299620922697 -0.38636 -0.25708 0.00000 +0.325573178361 -0.03434 0.29017 0.00000 +0.081560624808 0.00399 0.85180 1.00000 +Be P +0.735608407691 0.21443 0.00000 +0.175846529978 0.85883 1.00000 +#BASIS SET +C S +2.258112092710 -0.16485 0.00000 +0.619526123585 0.50339 0.00000 +0.169970578096 0.65921 1.00000 +C P +1.903522865549 0.23664 0.00000 +0.512679732685 0.51325 0.00000 +0.138081087999 0.44532 1.00000 +C D +0.810489468705 1.00000 +#BASIS SET +Cl S +1.319095837509 0.06280 0.00000 +0.473340011699 -0.75278 0.00000 +0.169851772937 -0.43177 1.00000 +Cl P +0.731857256722 0.42216 0.00000 +0.268842372589 0.50707 0.00000 +0.098757265349 0.20744 1.00000 +Cl D +0.534625754413 1.00000 +#BASIS SET +F S +3.988510203327 -0.00183 0.00000 +1.180557179987 -0.59542 0.00000 +0.349432541016 -0.51521 1.00000 +F P +2.385866347238 0.38467 0.00000 +0.716140388110 0.46474 0.00000 +0.214956322292 0.27118 1.00000 +F D +0.878277585905 1.00000 +#BASIS SET +H S +2.425026804247 0.10712 0.00000 +0.548796556402 0.41499 0.00000 +0.124195600556 0.60757 1.00000 +H P +1.294212702504 1.00000 +#BASIS SET +Li S +4.095348823728 0.01011 -0.00480 0.00000 +0.926787725648 -0.51367 -0.19974 0.00000 +0.209734390251 -0.08682 0.04049 0.00000 +0.047463419332 0.01155 1.00629 1.00000 +Li P +0.609572318398 -0.09743 0.00000 +0.115471234968 -0.94987 1.00000 +#BASIS SET +Mg S +2.135169112384 0.04494 0.02023 0.00000 0.00000 +0.835081483117 -0.49269 0.34481 0.00000 0.00000 +0.326606955580 -0.04548 -0.06937 0.00000 0.00000 +0.127738556763 -0.00264 -0.45969 0.00000 1.00000 +0.049959557214 0.00080 -0.63253 1.00000 0.00000 +Mg P +2.500139825913 0.03595 +0.958290236436 -0.36155 +0.367307527255 -0.08399 +Mg P +0.106272516233 1.00000 +#BASIS SET +N S +2.647710639043 0.08949 0.00000 +0.752719627437 -0.56671 0.00000 +0.213991222898 -0.57615 1.00000 +N P +2.104006022967 0.29603 0.00000 +0.602737346627 0.50387 0.00000 +0.172666952971 0.37589 1.00000 +N D +0.997823110936 1.00000 +#BASIS SET +Na S +2.151106021465 0.03649 -0.01015 0.00000 0.00000 +0.762713990109 -0.57729 -0.23401 0.00000 0.00000 +0.270434197526 -0.08436 -0.07795 0.00000 0.00000 +0.095887391787 -0.00019 0.38794 0.00000 1.00000 +0.033998628827 0.00079 0.74620 1.00000 0.00000 +Na P +2.566614538335 0.02033 +0.871013568218 -0.41802 +0.295589627772 -0.14031 +Na P +0.075837001629 1.00000 +#BASIS SET +O S +3.175920267806 0.02768 0.00000 +0.933989881979 -0.59145 0.00000 +0.274672229174 -0.52871 1.00000 +O P +2.253520276385 0.34836 0.00000 +0.656943313556 0.49168 0.00000 +0.191511264287 0.31307 1.00000 +O D +0.957446389167 1.00000 +#BASIS SET +P S +1.040540661663 0.22373 0.00000 +0.356041605898 -0.70546 0.00000 +0.121826690490 -0.52802 1.00000 +P P +0.444520221411 0.41534 0.00000 +0.166238177682 0.51645 0.00000 +0.062168446761 0.19469 1.00000 +P D +0.479498947282 1.00000 +#BASIS SET +S S +1.162251823524 0.13870 0.00000 +0.409941411436 -0.74253 0.00000 +0.144591694682 -0.46674 1.00000 +S P +0.600373406610 0.40431 0.00000 +0.221561780591 0.51860 0.00000 +0.081765151618 0.21262 1.00000 +S D +0.531690378634 1.00000 +#BASIS SET +Si S +0.927079164990 0.30187 0.00000 +0.307446821943 -0.63490 0.00000 +0.101958443132 -0.61146 1.00000 +Si P +0.302602942429 0.45531 0.00000 +0.106944389047 0.52887 0.00000 +0.037795740705 0.13542 1.00000 +Si D +0.299949537829 1.00000 +END diff --git a/basis_set_exchange/tests/sources/paw-l2.nw.1.py b/basis_set_exchange/tests/sources/paw-l2.nw.1.py new file mode 100644 index 00000000..1be0ae98 --- /dev/null +++ b/basis_set_exchange/tests/sources/paw-l2.nw.1.py @@ -0,0 +1,225 @@ +BASIS "ao basis" SPHERICAL PRINT +#BASIS SET +Al S +0.074498522043 1.0 +Al S +0.224245266044 1.0 +Al S +0.674992442325 1.0 +Al P +0.027925866976 1.0 +Al P +0.078177208258 1.0 +Al P +0.218853577446 1.0 +Al D +0.244570012983 1.0 +#BASIS SET +B S +0.116719818632 1.0 +B S +0.419416461307 1.0 +B S +1.507114816290 1.0 +B P +0.090911851473 1.0 +B P +0.341950181948 1.0 +B P +1.286190139559 1.0 +B D +0.429126186446 1.0 +#BASIS SET +Be S +5.187818453636 1.0 +Be S +1.299620922697 1.0 +Be S +0.325573178361 1.0 +Be S +0.081560624808 1.0 +Be P +0.735608407691 1.0 +Be P +0.175846529978 1.0 +#BASIS SET +C S +0.169970578096 1.0 +C S +0.619526123585 1.0 +C S +2.258112092710 1.0 +C P +0.138081087999 1.0 +C P +0.512679732685 1.0 +C P +1.903522865549 1.0 +C D +0.810489468705 1.0 +#BASIS SET +Cl S +0.169851772937 1.0 +Cl S +0.473340011699 1.0 +Cl S +1.319095837509 1.0 +Cl P +0.098757265349 1.0 +Cl P +0.268842372589 1.0 +Cl P +0.731857256722 1.0 +Cl D +0.534625754413 1.0 +#BASIS SET +F S +0.349432541016 1.0 +F S +1.180557179987 1.0 +F S +3.988510203327 1.0 +F P +0.214956322292 1.0 +F P +0.716140388110 1.0 +F P +2.385866347238 1.0 +F D +0.878277585905 1.0 +#BASIS SET +H S +0.124195600556 1.0 +H S +0.548796556402 1.0 +H S +2.425026804247 1.0 +H P +1.294212702504 1.0 +#BASIS SET +Li S +0.047463419332 1.0 +Li S +0.209734390251 1.0 +Li S +0.926787725648 1.0 +Li S +4.095348823728 1.0 +Li P +0.609572318398 1.0 +Li P +0.115471234968 1.0 +#BASIS SET +Mg S +0.049959557214 1.0 +Mg S +0.127738556763 1.0 +Mg S +0.326606955580 1.0 +Mg S +0.835081483117 1.0 +Mg S +2.135169112384 1.0 +Mg P +0.367307527255 1.0 +Mg P +0.958290236436 1.0 +Mg P +2.500139825913 1.0 +Mg P +0.106272516233 1.0 +#BASIS SET +N S +0.213991222898 1.0 +N S +0.752719627437 1.0 +N S +2.647710639043 1.0 +N P +0.172666952971 1.0 +N P +0.602737346627 1.0 +N P +2.104006022967 1.0 +N D +0.997823110936 1.0 +#BASIS SET +Na S +0.033998628827 1.0 +Na S +0.095887391787 1.0 +Na S +0.270434197526 1.0 +Na S +0.762713990109 1.0 +Na S +2.151106021465 1.0 +Na P +0.295589627772 1.0 +Na P +0.871013568218 1.0 +Na P +2.566614538335 1.0 +Na P +0.075837001629 1.0 +#BASIS SET +O S +0.274672229174 1.0 +O S +0.933989881979 1.0 +O S +3.175920267806 1.0 +O P +0.191511264287 1.0 +O P +0.656943313556 1.0 +O P +2.253520276385 1.0 +O D +0.957446389167 1.0 +#BASIS SET +P S +0.121826690490 1.0 +P S +0.356041605898 1.0 +P S +1.040540661663 1.0 +P P +0.062168446761 1.0 +P P +0.166238177682 1.0 +P P +0.444520221411 1.0 +P D +0.479498947282 1.0 +#BASIS SET +S S +0.144591694682 1.0 +S S +0.409941411436 1.0 +S S +1.162251823524 1.0 +S P +0.081765151618 1.0 +S P +0.221561780591 1.0 +S P +0.600373406610 1.0 +S D +0.531690378634 1.0 +#BASIS SET +Si S +0.101958443132 1.0 +Si S +0.307446821943 1.0 +Si S +0.927079164990 1.0 +Si P +0.037795740705 1.0 +Si P +0.106944389047 1.0 +Si P +0.302602942429 1.0 +Si D +0.299949537829 1.0 +END From a9a435415fe5f1d779ecf0a53609c3d6e6ef1bc3 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Mon, 15 Jul 2024 17:27:09 +0300 Subject: [PATCH 2/2] Fix references --- .../tests/sources/paw-l05.1.nw.bz2 | Bin 0 -> 810 bytes .../tests/sources/paw-l05.nw.1.py | 167 ------------- .../tests/sources/paw-l1-contracted.1.nw.bz2 | Bin 0 -> 1351 bytes .../tests/sources/paw-l1-contracted.nw.1.py | 163 ------------- .../tests/sources/paw-l1.1.nw.bz2 | Bin 0 -> 1032 bytes .../tests/sources/paw-l1.nw.1.py | 225 ------------------ .../tests/sources/paw-l2-contracted.1.nw.bz2 | Bin 0 -> 1351 bytes .../tests/sources/paw-l2-contracted.nw.1.py | 163 ------------- .../tests/sources/paw-l2.1.nw.bz2 | Bin 0 -> 1032 bytes .../tests/sources/paw-l2.nw.1.py | 225 ------------------ 10 files changed, 943 deletions(-) create mode 100644 basis_set_exchange/tests/sources/paw-l05.1.nw.bz2 delete mode 100644 basis_set_exchange/tests/sources/paw-l05.nw.1.py create mode 100644 basis_set_exchange/tests/sources/paw-l1-contracted.1.nw.bz2 delete mode 100644 basis_set_exchange/tests/sources/paw-l1-contracted.nw.1.py create mode 100644 basis_set_exchange/tests/sources/paw-l1.1.nw.bz2 delete mode 100644 basis_set_exchange/tests/sources/paw-l1.nw.1.py create mode 100644 basis_set_exchange/tests/sources/paw-l2-contracted.1.nw.bz2 delete mode 100644 basis_set_exchange/tests/sources/paw-l2-contracted.nw.1.py create mode 100644 basis_set_exchange/tests/sources/paw-l2.1.nw.bz2 delete mode 100644 basis_set_exchange/tests/sources/paw-l2.nw.1.py diff --git a/basis_set_exchange/tests/sources/paw-l05.1.nw.bz2 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-1.200891000000 1.0 -H S -0.179946000000 1.0 -H P -0.416735075677 1.0 -#BASIS SET -Li S -0.046288576701 1.0 -Li S -0.203730311817 1.0 -Li S -0.896679978314 1.0 -Li P -0.591111438159 1.0 -Li P -0.113890225864 1.0 -#BASIS SET -Mg S -0.054842942010 1.0 -Mg S -0.132477377733 1.0 -Mg S -0.320009375276 1.0 -Mg S -0.773007452422 1.0 -Mg P -0.800217847633 1.0 -Mg P -0.145480134515 1.0 -#BASIS SET -N S -0.166676610017 1.0 -N S -0.548648300184 1.0 -N P -0.339491756443 1.0 -N P -1.704706733319 1.0 -N D -0.965354217499 1.0 -#BASIS SET -Na S -0.033655350373 1.0 -Na S -0.092196449631 1.0 -Na S -0.252565646481 1.0 -Na S -0.691885707503 1.0 -Na P -0.718252994538 1.0 -Na P -0.139581056435 1.0 -#BASIS SET -O S -0.255318792316 1.0 -O S -0.850799102076 1.0 -O P -0.393300708207 1.0 -O P -1.925061049139 1.0 -O D -0.943815637381 1.0 -#BASIS SET -P S -0.068231681068 1.0 -P S -0.222795990837 1.0 -P P -0.115290420342 1.0 -P P -0.393725303142 1.0 -P D -0.466520923939 1.0 -#BASIS SET -S S -0.103703800041 1.0 -S S 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-0.473340011699 -0.75278 0.00000 -0.169851772937 -0.43177 1.00000 -Cl P -0.731857256722 0.42216 0.00000 -0.268842372589 0.50707 0.00000 -0.098757265349 0.20744 1.00000 -Cl D -0.534625754413 1.00000 -#BASIS SET -F S -3.988510203327 -0.00183 0.00000 -1.180557179987 -0.59542 0.00000 -0.349432541016 -0.51521 1.00000 -F P -2.385866347238 0.38467 0.00000 -0.716140388110 0.46474 0.00000 -0.214956322292 0.27118 1.00000 -F D -0.878277585905 1.00000 -#BASIS SET -H S -2.425026804247 0.10712 0.00000 -0.548796556402 0.41499 0.00000 -0.124195600556 0.60757 1.00000 -H P -1.294212702504 1.00000 -#BASIS SET -Li S -4.095348823728 0.01011 -0.00480 0.00000 -0.926787725648 -0.51367 -0.19974 0.00000 -0.209734390251 -0.08682 0.04049 0.00000 -0.047463419332 0.01155 1.00629 1.00000 -Li P -0.609572318398 -0.09743 0.00000 -0.115471234968 -0.94987 1.00000 -#BASIS SET -Mg S -2.135169112384 0.04494 0.02023 0.00000 0.00000 -0.835081483117 -0.49269 0.34481 0.00000 0.00000 -0.326606955580 -0.04548 -0.06937 0.00000 0.00000 -0.127738556763 -0.00264 -0.45969 0.00000 1.00000 -0.049959557214 0.00080 -0.63253 1.00000 0.00000 -Mg P -2.500139825913 0.03595 -0.958290236436 -0.36155 -0.367307527255 -0.08399 -Mg P -0.106272516233 1.00000 -#BASIS SET -N S -2.647710639043 0.08949 0.00000 -0.752719627437 -0.56671 0.00000 -0.213991222898 -0.57615 1.00000 -N P -2.104006022967 0.29603 0.00000 -0.602737346627 0.50387 0.00000 -0.172666952971 0.37589 1.00000 -N D -0.997823110936 1.00000 -#BASIS SET -Na S -2.151106021465 0.03649 -0.01015 0.00000 0.00000 -0.762713990109 -0.57729 -0.23401 0.00000 0.00000 -0.270434197526 -0.08436 -0.07795 0.00000 0.00000 -0.095887391787 -0.00019 0.38794 0.00000 1.00000 -0.033998628827 0.00079 0.74620 1.00000 0.00000 -Na P -2.566614538335 0.02033 -0.871013568218 -0.41802 -0.295589627772 -0.14031 -Na P -0.075837001629 1.00000 -#BASIS SET -O S -3.175920267806 0.02768 0.00000 -0.933989881979 -0.59145 0.00000 -0.274672229174 -0.52871 1.00000 -O P -2.253520276385 0.34836 0.00000 -0.656943313556 0.49168 0.00000 -0.191511264287 0.31307 1.00000 -O D -0.957446389167 1.00000 -#BASIS SET -P S -1.040540661663 0.22373 0.00000 -0.356041605898 -0.70546 0.00000 -0.121826690490 -0.52802 1.00000 -P P -0.444520221411 0.41534 0.00000 -0.166238177682 0.51645 0.00000 -0.062168446761 0.19469 1.00000 -P D -0.479498947282 1.00000 -#BASIS SET -S S -1.162251823524 0.13870 0.00000 -0.409941411436 -0.74253 0.00000 -0.144591694682 -0.46674 1.00000 -S P -0.600373406610 0.40431 0.00000 -0.221561780591 0.51860 0.00000 -0.081765151618 0.21262 1.00000 -S D -0.531690378634 1.00000 -#BASIS SET -Si S -0.927079164990 0.30187 0.00000 -0.307446821943 -0.63490 0.00000 -0.101958443132 -0.61146 1.00000 -Si P -0.302602942429 0.45531 0.00000 -0.106944389047 0.52887 0.00000 -0.037795740705 0.13542 1.00000 -Si D -0.299949537829 1.00000 -END diff --git a/basis_set_exchange/tests/sources/paw-l1.1.nw.bz2 b/basis_set_exchange/tests/sources/paw-l1.1.nw.bz2 new file mode 100644 index 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-2.647710639043 1.0 -N P -0.172666952971 1.0 -N P -0.602737346627 1.0 -N P -2.104006022967 1.0 -N D -0.997823110936 1.0 -#BASIS SET -Na S -0.033998628827 1.0 -Na S -0.095887391787 1.0 -Na S -0.270434197526 1.0 -Na S -0.762713990109 1.0 -Na S -2.151106021465 1.0 -Na P -0.295589627772 1.0 -Na P -0.871013568218 1.0 -Na P -2.566614538335 1.0 -Na P -0.075837001629 1.0 -#BASIS SET -O S -0.274672229174 1.0 -O S -0.933989881979 1.0 -O S -3.175920267806 1.0 -O P -0.191511264287 1.0 -O P -0.656943313556 1.0 -O P -2.253520276385 1.0 -O D -0.957446389167 1.0 -#BASIS SET -P S -0.121826690490 1.0 -P S -0.356041605898 1.0 -P S -1.040540661663 1.0 -P P -0.062168446761 1.0 -P P -0.166238177682 1.0 -P P -0.444520221411 1.0 -P D -0.479498947282 1.0 -#BASIS SET -S S -0.144591694682 1.0 -S S -0.409941411436 1.0 -S S -1.162251823524 1.0 -S P -0.081765151618 1.0 -S P -0.221561780591 1.0 -S P -0.600373406610 1.0 -S D -0.531690378634 1.0 -#BASIS SET -Si S -0.101958443132 1.0 -Si S -0.307446821943 1.0 -Si S 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-0.218853577446 0.40367 0.00000 -0.078177208258 0.54906 0.00000 -0.027925866976 0.17060 1.00000 -Al D -0.244570012983 1.00000 -#BASIS SET -B S -1.507114816290 0.17666 0.00000 -0.419416461307 -0.47546 0.00000 -0.116719818632 -0.68704 1.00000 -B P -1.286190139559 0.20786 0.00000 -0.341950181948 0.50639 0.00000 -0.090911851473 0.48111 1.00000 -B D -0.429126186446 1.00000 -#BASIS SET -Be S -5.187818453636 0.01419 -0.01286 0.00000 -1.299620922697 -0.38636 -0.25708 0.00000 -0.325573178361 -0.03434 0.29017 0.00000 -0.081560624808 0.00399 0.85180 1.00000 -Be P -0.735608407691 0.21443 0.00000 -0.175846529978 0.85883 1.00000 -#BASIS SET -C S -2.258112092710 -0.16485 0.00000 -0.619526123585 0.50339 0.00000 -0.169970578096 0.65921 1.00000 -C P -1.903522865549 0.23664 0.00000 -0.512679732685 0.51325 0.00000 -0.138081087999 0.44532 1.00000 -C D -0.810489468705 1.00000 -#BASIS SET -Cl S -1.319095837509 0.06280 0.00000 -0.473340011699 -0.75278 0.00000 -0.169851772937 -0.43177 1.00000 -Cl P -0.731857256722 0.42216 0.00000 -0.268842372589 0.50707 0.00000 -0.098757265349 0.20744 1.00000 -Cl D -0.534625754413 1.00000 -#BASIS SET -F S -3.988510203327 -0.00183 0.00000 -1.180557179987 -0.59542 0.00000 -0.349432541016 -0.51521 1.00000 -F P -2.385866347238 0.38467 0.00000 -0.716140388110 0.46474 0.00000 -0.214956322292 0.27118 1.00000 -F D -0.878277585905 1.00000 -#BASIS SET -H S -2.425026804247 0.10712 0.00000 -0.548796556402 0.41499 0.00000 -0.124195600556 0.60757 1.00000 -H P -1.294212702504 1.00000 -#BASIS SET -Li S -4.095348823728 0.01011 -0.00480 0.00000 -0.926787725648 -0.51367 -0.19974 0.00000 -0.209734390251 -0.08682 0.04049 0.00000 -0.047463419332 0.01155 1.00629 1.00000 -Li P -0.609572318398 -0.09743 0.00000 -0.115471234968 -0.94987 1.00000 -#BASIS SET -Mg S -2.135169112384 0.04494 0.02023 0.00000 0.00000 -0.835081483117 -0.49269 0.34481 0.00000 0.00000 -0.326606955580 -0.04548 -0.06937 0.00000 0.00000 -0.127738556763 -0.00264 -0.45969 0.00000 1.00000 -0.049959557214 0.00080 -0.63253 1.00000 0.00000 -Mg P -2.500139825913 0.03595 -0.958290236436 -0.36155 -0.367307527255 -0.08399 -Mg P -0.106272516233 1.00000 -#BASIS SET -N S -2.647710639043 0.08949 0.00000 -0.752719627437 -0.56671 0.00000 -0.213991222898 -0.57615 1.00000 -N P -2.104006022967 0.29603 0.00000 -0.602737346627 0.50387 0.00000 -0.172666952971 0.37589 1.00000 -N D -0.997823110936 1.00000 -#BASIS SET -Na S -2.151106021465 0.03649 -0.01015 0.00000 0.00000 -0.762713990109 -0.57729 -0.23401 0.00000 0.00000 -0.270434197526 -0.08436 -0.07795 0.00000 0.00000 -0.095887391787 -0.00019 0.38794 0.00000 1.00000 -0.033998628827 0.00079 0.74620 1.00000 0.00000 -Na P -2.566614538335 0.02033 -0.871013568218 -0.41802 -0.295589627772 -0.14031 -Na P -0.075837001629 1.00000 -#BASIS SET -O S -3.175920267806 0.02768 0.00000 -0.933989881979 -0.59145 0.00000 -0.274672229174 -0.52871 1.00000 -O P -2.253520276385 0.34836 0.00000 -0.656943313556 0.49168 0.00000 -0.191511264287 0.31307 1.00000 -O D -0.957446389167 1.00000 -#BASIS SET -P S -1.040540661663 0.22373 0.00000 -0.356041605898 -0.70546 0.00000 -0.121826690490 -0.52802 1.00000 -P P -0.444520221411 0.41534 0.00000 -0.166238177682 0.51645 0.00000 -0.062168446761 0.19469 1.00000 -P D -0.479498947282 1.00000 -#BASIS SET -S S -1.162251823524 0.13870 0.00000 -0.409941411436 -0.74253 0.00000 -0.144591694682 -0.46674 1.00000 -S P -0.600373406610 0.40431 0.00000 -0.221561780591 0.51860 0.00000 -0.081765151618 0.21262 1.00000 -S D -0.531690378634 1.00000 -#BASIS SET -Si S -0.927079164990 0.30187 0.00000 -0.307446821943 -0.63490 0.00000 -0.101958443132 -0.61146 1.00000 -Si P -0.302602942429 0.45531 0.00000 -0.106944389047 0.52887 0.00000 -0.037795740705 0.13542 1.00000 -Si D -0.299949537829 1.00000 -END diff --git a/basis_set_exchange/tests/sources/paw-l2.1.nw.bz2 b/basis_set_exchange/tests/sources/paw-l2.1.nw.bz2 new file mode 100644 index 0000000000000000000000000000000000000000..6a36084dd552d7dafbdfd10598ecf790933d9586 GIT binary patch literal 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--- a/basis_set_exchange/tests/sources/paw-l2.nw.1.py +++ /dev/null @@ -1,225 +0,0 @@ -BASIS "ao basis" SPHERICAL PRINT -#BASIS SET -Al S -0.074498522043 1.0 -Al S -0.224245266044 1.0 -Al S -0.674992442325 1.0 -Al P -0.027925866976 1.0 -Al P -0.078177208258 1.0 -Al P -0.218853577446 1.0 -Al D -0.244570012983 1.0 -#BASIS SET -B S -0.116719818632 1.0 -B S -0.419416461307 1.0 -B S -1.507114816290 1.0 -B P -0.090911851473 1.0 -B P -0.341950181948 1.0 -B P -1.286190139559 1.0 -B D -0.429126186446 1.0 -#BASIS SET -Be S -5.187818453636 1.0 -Be S -1.299620922697 1.0 -Be S -0.325573178361 1.0 -Be S -0.081560624808 1.0 -Be P -0.735608407691 1.0 -Be P -0.175846529978 1.0 -#BASIS SET -C S -0.169970578096 1.0 -C S -0.619526123585 1.0 -C S -2.258112092710 1.0 -C P -0.138081087999 1.0 -C P -0.512679732685 1.0 -C P -1.903522865549 1.0 -C D -0.810489468705 1.0 -#BASIS SET -Cl S -0.169851772937 1.0 -Cl S -0.473340011699 1.0 -Cl S -1.319095837509 1.0 -Cl P -0.098757265349 1.0 -Cl P -0.268842372589 1.0 -Cl P -0.731857256722 1.0 -Cl D -0.534625754413 1.0 -#BASIS SET -F S -0.349432541016 1.0 -F S -1.180557179987 1.0 -F S -3.988510203327 1.0 -F P -0.214956322292 1.0 -F P -0.716140388110 1.0 -F P -2.385866347238 1.0 -F D -0.878277585905 1.0 -#BASIS SET -H S -0.124195600556 1.0 -H S -0.548796556402 1.0 -H S -2.425026804247 1.0 -H P -1.294212702504 1.0 -#BASIS SET -Li S -0.047463419332 1.0 -Li S -0.209734390251 1.0 -Li S -0.926787725648 1.0 -Li S -4.095348823728 1.0 -Li P -0.609572318398 1.0 -Li P -0.115471234968 1.0 -#BASIS SET -Mg S -0.049959557214 1.0 -Mg S -0.127738556763 1.0 -Mg S -0.326606955580 1.0 -Mg S -0.835081483117 1.0 -Mg S -2.135169112384 1.0 -Mg P -0.367307527255 1.0 -Mg P -0.958290236436 1.0 -Mg P -2.500139825913 1.0 -Mg P -0.106272516233 1.0 -#BASIS SET -N S -0.213991222898 1.0 -N S -0.752719627437 1.0 -N S -2.647710639043 1.0 -N P -0.172666952971 1.0 -N P -0.602737346627 1.0 -N P -2.104006022967 1.0 -N D -0.997823110936 1.0 -#BASIS SET -Na S -0.033998628827 1.0 -Na S -0.095887391787 1.0 -Na S -0.270434197526 1.0 -Na S -0.762713990109 1.0 -Na S -2.151106021465 1.0 -Na P -0.295589627772 1.0 -Na P -0.871013568218 1.0 -Na P -2.566614538335 1.0 -Na P -0.075837001629 1.0 -#BASIS SET -O S -0.274672229174 1.0 -O S -0.933989881979 1.0 -O S -3.175920267806 1.0 -O P -0.191511264287 1.0 -O P -0.656943313556 1.0 -O P -2.253520276385 1.0 -O D -0.957446389167 1.0 -#BASIS SET -P S -0.121826690490 1.0 -P S -0.356041605898 1.0 -P S -1.040540661663 1.0 -P P -0.062168446761 1.0 -P P -0.166238177682 1.0 -P P -0.444520221411 1.0 -P D -0.479498947282 1.0 -#BASIS SET -S S -0.144591694682 1.0 -S S -0.409941411436 1.0 -S S -1.162251823524 1.0 -S P -0.081765151618 1.0 -S P -0.221561780591 1.0 -S P -0.600373406610 1.0 -S D -0.531690378634 1.0 -#BASIS SET -Si S -0.101958443132 1.0 -Si S -0.307446821943 1.0 -Si S -0.927079164990 1.0 -Si P -0.037795740705 1.0 -Si P -0.106944389047 1.0 -Si P -0.302602942429 1.0 -Si D -0.299949537829 1.0 -END