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Merge branch 'master' of github.com:LCPQ/quantum_package

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Conflicts:
	src/Utils/README.rst
This commit is contained in:
Anthony Scemama 2014-04-15 10:45:05 +02:00
commit e1ed65a1a6
242 changed files with 95320 additions and 1799 deletions
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2
data/Makefile
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@ -3,4 +3,4 @@ all: inputs
FORCE:
inputs: FORCE
$(MAKE) -C inputs
cd inputs ; $(MAKE) all_ezfio

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data/README.rst
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@ -15,14 +15,4 @@ To avoid tracking large binary files with git, only the MD5 digests of the files
present in the directory are tracked. Input EZFIO files should be archived using the
``archive_ezfio.sh`` script. The name of the archive will be the md5 digest.
The corresponding files are loaded by running::
$ make pull
And the new files are uploaded with::
$ make push
All previously downloaded files are stored in the ``cache`` directory.
The new files are automatically downloaded if not present in the ``cache`` directory.

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data/inputs/Al+.md5
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@ -6,15 +6,12 @@ a62103800a061f58b2b696f7c5119e54 Al+.ezfio/ao_basis/ao_num
ea33607dca68f44c74b4060a7eeff95f Al+.ezfio/ao_basis/ao_prim_num.gz
503018260a2f6fc8557fcf29300fa8bb Al+.ezfio/electrons/elec_alpha_num
503018260a2f6fc8557fcf29300fa8bb Al+.ezfio/electrons/elec_beta_num
3f708499876f92eaf350d3ac7d89d18c Al+.ezfio/ezfio/creation
7f367b65714301b397509954da600ecf Al+.ezfio/ezfio/library
59e0d4d24514523e5ea9f6ec6988be33 Al+.ezfio/ezfio/creation
0d1accd2a236936ac0a32886cfdedd52 Al+.ezfio/ezfio/library
51a89607357b1309bda52b2943f25bae Al+.ezfio/mo_basis/mo_coef.gz
23f6643104f2206a9e692fecc16d1fdf Al+.ezfio/mo_basis/mo_energy.gz
4b752f0c6bd89811f15963699a6323a0 Al+.ezfio/mo_basis/mo_label
b947b4b19c1a6fa724d465545f17cb20 Al+.ezfio/mo_basis/mo_occ.gz
0b99523d4e44508cf890355dae0d09c8 Al+.ezfio/mo_basis/mo_symmetry.gz
dcb3ca24a097368c672b71dcd834777b Al+.ezfio/mo_basis/mo_tot_num
0ce1b7570cd7f051ba332295d37740f8 Al+.ezfio/nuclei/nucl_charge.gz
3316d1f857fcbd7039fdf2f4f6c1f968 Al+.ezfio/nuclei/nucl_coord.gz
9716985d65130a898adfc354af3e71e1 Al+.ezfio/nuclei/nucl_label.gz
765e1f05dd3fbab8c7ebefaf2f1813e4 Al+.ezfio/nuclei/nucl_num
9104e54c37d062209b247e0132dbb74b Al+.ezfio/output/empty

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data/inputs/Al.md5
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@ -6,15 +6,12 @@ a62103800a061f58b2b696f7c5119e54 Al.ezfio/ao_basis/ao_num
d5e7ff32e3ac9f00c9486c6e7d2bff90 Al.ezfio/ao_basis/ao_prim_num.gz
4e94260b47ac90ce146cf693b6ea796f Al.ezfio/electrons/elec_alpha_num
503018260a2f6fc8557fcf29300fa8bb Al.ezfio/electrons/elec_beta_num
3f708499876f92eaf350d3ac7d89d18c Al.ezfio/ezfio/creation
7f367b65714301b397509954da600ecf Al.ezfio/ezfio/library
59e0d4d24514523e5ea9f6ec6988be33 Al.ezfio/ezfio/creation
0d1accd2a236936ac0a32886cfdedd52 Al.ezfio/ezfio/library
69f1046d6169328fa0fe752b9b49d8e3 Al.ezfio/mo_basis/mo_coef.gz
9c12e0ef723ccad3562fea5c3650449a Al.ezfio/mo_basis/mo_energy.gz
4b752f0c6bd89811f15963699a6323a0 Al.ezfio/mo_basis/mo_label
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d10413c320efe15d424a9c97577f7437 Al.ezfio/mo_basis/mo_symmetry.gz
dcb3ca24a097368c672b71dcd834777b Al.ezfio/mo_basis/mo_tot_num
f720bec5832863a8b5b9cfdd02795b71 Al.ezfio/nuclei/nucl_charge.gz
6a117982fbbeb4b93874797cdbf738c1 Al.ezfio/nuclei/nucl_coord.gz
237757d75f155a6cee2250cf859cbaed Al.ezfio/nuclei/nucl_label.gz
765e1f05dd3fbab8c7ebefaf2f1813e4 Al.ezfio/nuclei/nucl_num
9104e54c37d062209b247e0132dbb74b Al.ezfio/output/empty

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data/inputs/AlCl.md5
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@ -6,15 +6,12 @@
867d90cf47891dc0416e193952307dde AlCl.ezfio/ao_basis/ao_prim_num.gz
8d835c17bb93dc4b67ed4ec1d7197ffa AlCl.ezfio/electrons/elec_alpha_num
8d835c17bb93dc4b67ed4ec1d7197ffa AlCl.ezfio/electrons/elec_beta_num
9569f8f5828e3527bd67ad24927b623d AlCl.ezfio/ezfio/creation
7f367b65714301b397509954da600ecf AlCl.ezfio/ezfio/library
59e0d4d24514523e5ea9f6ec6988be33 AlCl.ezfio/ezfio/creation
0d1accd2a236936ac0a32886cfdedd52 AlCl.ezfio/ezfio/library
e05d99e088f3a279b780f075cccdc8b4 AlCl.ezfio/mo_basis/mo_coef.gz
20c3a0c1db6a9c675792a29e095ec120 AlCl.ezfio/mo_basis/mo_energy.gz
4b752f0c6bd89811f15963699a6323a0 AlCl.ezfio/mo_basis/mo_label
fbec817ac69df9f5dbe6bbc226eb9b2d AlCl.ezfio/mo_basis/mo_occ.gz
b77ba514cac9f6a45f3996393368a097 AlCl.ezfio/mo_basis/mo_symmetry.gz
3e24e6b8b60686ba6ce4cb31d06228c3 AlCl.ezfio/mo_basis/mo_tot_num
f882ff142b5f4803c31f3acf936a0f91 AlCl.ezfio/nuclei/nucl_charge.gz
4ffcc8c9641961dbe2c4dc74e6a90383 AlCl.ezfio/nuclei/nucl_coord.gz
94653d86821e99034dd9851f6106e8b5 AlCl.ezfio/nuclei/nucl_label.gz
b8d55a162b3e0811e1c93a1c6f157817 AlCl.ezfio/nuclei/nucl_num
9104e54c37d062209b247e0132dbb74b AlCl.ezfio/output/empty

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data/inputs/AlH.md5
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@ -6,15 +6,12 @@ f3a03d7cee2d34fa7b2e164c52323c27 AlH.ezfio/ao_basis/ao_power.gz
06f5ee68fe9c8b9bb41a021f335cb9d9 AlH.ezfio/ao_basis/ao_prim_num.gz
4e94260b47ac90ce146cf693b6ea796f AlH.ezfio/electrons/elec_alpha_num
4e94260b47ac90ce146cf693b6ea796f AlH.ezfio/electrons/elec_beta_num
3f708499876f92eaf350d3ac7d89d18c AlH.ezfio/ezfio/creation
7f367b65714301b397509954da600ecf AlH.ezfio/ezfio/library
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0d1accd2a236936ac0a32886cfdedd52 AlH.ezfio/ezfio/library
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8cdd48d4564cb00b60c9cdde9e475b04 AlH.ezfio/mo_basis/mo_energy.gz
4b752f0c6bd89811f15963699a6323a0 AlH.ezfio/mo_basis/mo_label
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19f9a04a19ca8e9b80a6100704890359 AlH.ezfio/mo_basis/mo_symmetry.gz
5a0298ddca255c2e8163c30b11fd397e AlH.ezfio/mo_basis/mo_tot_num
2170c2f21555a3cb1f5181b319b50682 AlH.ezfio/nuclei/nucl_charge.gz
b0f7811884bac9626cbe71e9f8da4e47 AlH.ezfio/nuclei/nucl_coord.gz
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b8d55a162b3e0811e1c93a1c6f157817 AlH.ezfio/nuclei/nucl_num
9104e54c37d062209b247e0132dbb74b AlH.ezfio/output/empty

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data/inputs/AlH2.md5
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@ -6,15 +6,12 @@ bb4c604c6385245d5771e01a74605bd9 AlH2.ezfio/ao_basis/ao_power.gz
5edb8dd9fd5e3a43b30fe08044af641f AlH2.ezfio/ao_basis/ao_prim_num.gz
6156a0908e61aaf7a450978fcd37322d AlH2.ezfio/electrons/elec_alpha_num
4e94260b47ac90ce146cf693b6ea796f AlH2.ezfio/electrons/elec_beta_num
9569f8f5828e3527bd67ad24927b623d AlH2.ezfio/ezfio/creation
7f367b65714301b397509954da600ecf AlH2.ezfio/ezfio/library
59e0d4d24514523e5ea9f6ec6988be33 AlH2.ezfio/ezfio/creation
0d1accd2a236936ac0a32886cfdedd52 AlH2.ezfio/ezfio/library
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31665b4dabfc9616073a67553d5031b5 AlH2.ezfio/mo_basis/mo_symmetry.gz
86ab60aaf6bd682019491d338a44e5f2 AlH2.ezfio/mo_basis/mo_tot_num
96073fdf43dbb00a9a6ac156bc74ecf9 AlH2.ezfio/nuclei/nucl_charge.gz
66bd137f35a4e7a6b7932f28f429d8de AlH2.ezfio/nuclei/nucl_coord.gz
e430f09774ac51e6ba00dbed5c10d988 AlH2.ezfio/nuclei/nucl_label.gz
fc7192d47339d0d2b75886b578c1b041 AlH2.ezfio/nuclei/nucl_num
9104e54c37d062209b247e0132dbb74b AlH2.ezfio/output/empty

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data/inputs/AlH3.md5
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@ -6,15 +6,12 @@
b3e1e7bb714914f7a9fd4ef6eecad618 AlH3.ezfio/ao_basis/ao_prim_num.gz
6156a0908e61aaf7a450978fcd37322d AlH3.ezfio/electrons/elec_alpha_num
6156a0908e61aaf7a450978fcd37322d AlH3.ezfio/electrons/elec_beta_num
9569f8f5828e3527bd67ad24927b623d AlH3.ezfio/ezfio/creation
7f367b65714301b397509954da600ecf AlH3.ezfio/ezfio/library
59e0d4d24514523e5ea9f6ec6988be33 AlH3.ezfio/ezfio/creation
0d1accd2a236936ac0a32886cfdedd52 AlH3.ezfio/ezfio/library
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851622559d69b955258dd5359be833c7 AlH3.ezfio/mo_basis/mo_energy.gz
4b752f0c6bd89811f15963699a6323a0 AlH3.ezfio/mo_basis/mo_label
7fcfb252b8f7de761524042693c78e72 AlH3.ezfio/mo_basis/mo_occ.gz
6571aece76594c6d86d1b63ef096fc43 AlH3.ezfio/mo_basis/mo_symmetry.gz
6d565b356be2a29b033f88669e83ea32 AlH3.ezfio/mo_basis/mo_tot_num
5b49c57d9de4d150adccbd219689a636 AlH3.ezfio/nuclei/nucl_charge.gz
3d9ac71b37bafdc9d42f94f1e7c7ab07 AlH3.ezfio/nuclei/nucl_coord.gz
91424f33cd6d8e57af1755bb185edd7a AlH3.ezfio/nuclei/nucl_label.gz
a5ae057cdae95f3930403204a9c9cbe2 AlH3.ezfio/nuclei/nucl_num
9104e54c37d062209b247e0132dbb74b AlH3.ezfio/output/empty

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data/inputs/B+.md5
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@ -6,15 +6,12 @@ fa533bf7574bba384b7c3e367411f24b B+.ezfio/ao_basis/ao_nucl.gz
2551a4ea2cf79a6490511086936f37da B+.ezfio/ao_basis/ao_prim_num.gz
b8d55a162b3e0811e1c93a1c6f157817 B+.ezfio/electrons/elec_alpha_num
b8d55a162b3e0811e1c93a1c6f157817 B+.ezfio/electrons/elec_beta_num
c2202610eab49ae435efb531fc90cb8b B+.ezfio/ezfio/creation
7f367b65714301b397509954da600ecf B+.ezfio/ezfio/library
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0d1accd2a236936ac0a32886cfdedd52 B+.ezfio/ezfio/library
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4ce459105f32b1188248da9dbf5de4bf B+.ezfio/mo_basis/mo_symmetry.gz
757c9248d7ddb2778d3df1b1ba938d15 B+.ezfio/mo_basis/mo_tot_num
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data/inputs/B.md5
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@ -6,15 +6,12 @@ c358f9b90af143e7391acb788c55054b B.ezfio/ao_basis/ao_nucl.gz
855fbe409a06a93c74193a6fe08b48a0 B.ezfio/ao_basis/ao_prim_num.gz
fc7192d47339d0d2b75886b578c1b041 B.ezfio/electrons/elec_alpha_num
b8d55a162b3e0811e1c93a1c6f157817 B.ezfio/electrons/elec_beta_num
3c3c91619a5c3eb8710b89c2da07b853 B.ezfio/ezfio/creation
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4b752f0c6bd89811f15963699a6323a0 B.ezfio/mo_basis/mo_label
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4f8b9c1047bb093d5e8ded0558e9ea5b B.ezfio/mo_basis/mo_symmetry.gz
757c9248d7ddb2778d3df1b1ba938d15 B.ezfio/mo_basis/mo_tot_num
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data/inputs/BCl.md5
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@ -6,15 +6,12 @@ e24a7d332863c8f1ff1c83a2e029d53f BCl.ezfio/ao_basis/ao_nucl.gz
57e475be8641377828dca56dac4d7f00 BCl.ezfio/ao_basis/ao_prim_num.gz
86a89aacd3c5e8bdec809a62620500e9 BCl.ezfio/electrons/elec_alpha_num
86a89aacd3c5e8bdec809a62620500e9 BCl.ezfio/electrons/elec_beta_num
3f708499876f92eaf350d3ac7d89d18c BCl.ezfio/ezfio/creation
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4b752f0c6bd89811f15963699a6323a0 BCl.ezfio/mo_basis/mo_label
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data/inputs/BH.md5
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@ -6,15 +6,12 @@ eaf7276f6c69a184b25bf90fad7fff8a BH.ezfio/ao_basis/ao_coef.gz
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data/inputs/BH2.md5
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@ -6,15 +6,12 @@ d1f6a39a32f2dfe572f3b9d12ec2ba48 BH2.ezfio/ao_basis/ao_num
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data/inputs/BH3.md5
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