mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-22 04:14:07 +01:00
Removed useless stuff in data (old input files)
This commit is contained in:
parent
9676f62674
commit
4a470139d5
3
data/.gitignore
vendored
3
data/.gitignore
vendored
@ -1,4 +1 @@
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executables
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cache/*
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*.ezfio
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@ -1,9 +1,6 @@
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all: inputs executables
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all: executables
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.PHONY: inputs executables
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inputs:
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cd inputs ; $(MAKE) all_ezfio
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.PHONY: executables
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executables:
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cd $(QPACKAGE_ROOT)/src ; $(MAKE) executables
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@ -4,16 +4,3 @@ Data
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This directory contains all the data files needed for the Quantum Package.
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These include:
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* Input data for the test suites
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* Atomic basis sets
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* List of built executables
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*Important*: EZFIO files are large and should not be tracked by git.
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To avoid tracking large binary files with git, only the MD5 digests of the files
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present in the directory are tracked. Input EZFIO files should be archived using the
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``archive_ezfio.sh`` script. The name of the archive will be the md5 digest.
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The new files are automatically downloaded if not present in the ``cache`` directory.
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0
data/cache/.empty
vendored
0
data/cache/.empty
vendored
@ -1,26 +0,0 @@
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e182885823e5484d6f1e8d2a07027a41 Al+.ezfio/ao_basis/ao_coef.gz
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00e6eb841d7adc65fcdb97c5206d39ad Al+.ezfio/ao_basis/ao_expo.gz
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6ea71f45ca584f33b742ad76aa5d0588 Al+.ezfio/ao_basis/ao_nucl.gz
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a62103800a061f58b2b696f7c5119e54 Al+.ezfio/ao_basis/ao_num
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1fcb21a4a79322c8a3172872e1a6a7ea Al+.ezfio/ao_basis/ao_power.gz
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0c094449250057fcee903c9e9b62b519 Al+.ezfio/ao_basis/ao_prim_num.gz
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9104e54c37d062209b247e0132dbb74b Al+.ezfio/bielec_integrals/direct
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9104e54c37d062209b247e0132dbb74b Al+.ezfio/bielec_integrals/read_ao_integrals
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9104e54c37d062209b247e0132dbb74b Al+.ezfio/bielec_integrals/read_mo_integrals
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0eaedcd23870922f3fb86e923618ebe9 Al+.ezfio/bielec_integrals/threshold_ao
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2e96b8a0018eba47f00e52bd95a7ca5e Al+.ezfio/bielec_integrals/threshold_mo
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9104e54c37d062209b247e0132dbb74b Al+.ezfio/bielec_integrals/write_ao_integrals
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9104e54c37d062209b247e0132dbb74b Al+.ezfio/bielec_integrals/write_mo_integrals
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503018260a2f6fc8557fcf29300fa8bb Al+.ezfio/electrons/elec_alpha_num
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503018260a2f6fc8557fcf29300fa8bb Al+.ezfio/electrons/elec_beta_num
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e8b22dccc43ac80c0f102e87b9182021 Al+.ezfio/ezfio/creation
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7f367b65714301b397509954da600ecf Al+.ezfio/ezfio/library
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c9d2e4f9d10db875d4396ee02bce67cb Al+.ezfio/hartree_fock/n_it_scf_max
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872740f77c4607493a0cf5740c3dfddf Al+.ezfio/hartree_fock/thresh_scf
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b2e35aae51095fcb815595b20190db84 Al+.ezfio/mo_basis/mo_coef.gz
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4b752f0c6bd89811f15963699a6323a0 Al+.ezfio/mo_basis/mo_label
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a62103800a061f58b2b696f7c5119e54 Al+.ezfio/mo_basis/mo_tot_num
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32702ac26cedc79bccb7b79cc93654c6 Al+.ezfio/nuclei/nucl_charge.gz
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2a42453471c298010ab13e1a2a6b200a Al+.ezfio/nuclei/nucl_coord.gz
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765e1f05dd3fbab8c7ebefaf2f1813e4 Al+.ezfio/nuclei/nucl_num
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9104e54c37d062209b247e0132dbb74b Al+.ezfio/output/empty
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@ -1,26 +0,0 @@
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3402b547bd6961e65eff99130d9729cc Al.ezfio/ao_basis/ao_coef.gz
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879746839eb9f93e1b48ae72210fdfa8 Al.ezfio/ao_basis/ao_expo.gz
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c7efc1b5388c537a94e2619e1b7f65f9 Al.ezfio/ao_basis/ao_nucl.gz
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a62103800a061f58b2b696f7c5119e54 Al.ezfio/ao_basis/ao_num
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189d4dd95a2035585e0e533a1b0563e0 Al.ezfio/ao_basis/ao_power.gz
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c84e72c953f1ed5ba777c72c1df6c6ca Al.ezfio/ao_basis/ao_prim_num.gz
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9104e54c37d062209b247e0132dbb74b Al.ezfio/bielec_integrals/direct
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9104e54c37d062209b247e0132dbb74b Al.ezfio/bielec_integrals/read_ao_integrals
|
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9104e54c37d062209b247e0132dbb74b Al.ezfio/bielec_integrals/read_mo_integrals
|
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0eaedcd23870922f3fb86e923618ebe9 Al.ezfio/bielec_integrals/threshold_ao
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2e96b8a0018eba47f00e52bd95a7ca5e Al.ezfio/bielec_integrals/threshold_mo
|
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9104e54c37d062209b247e0132dbb74b Al.ezfio/bielec_integrals/write_ao_integrals
|
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9104e54c37d062209b247e0132dbb74b Al.ezfio/bielec_integrals/write_mo_integrals
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4e94260b47ac90ce146cf693b6ea796f Al.ezfio/electrons/elec_alpha_num
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503018260a2f6fc8557fcf29300fa8bb Al.ezfio/electrons/elec_beta_num
|
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e8b22dccc43ac80c0f102e87b9182021 Al.ezfio/ezfio/creation
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7f367b65714301b397509954da600ecf Al.ezfio/ezfio/library
|
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c9d2e4f9d10db875d4396ee02bce67cb Al.ezfio/hartree_fock/n_it_scf_max
|
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872740f77c4607493a0cf5740c3dfddf Al.ezfio/hartree_fock/thresh_scf
|
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4894847e1f524d63bd336b5b41b47e2e Al.ezfio/mo_basis/mo_coef.gz
|
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4b752f0c6bd89811f15963699a6323a0 Al.ezfio/mo_basis/mo_label
|
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a62103800a061f58b2b696f7c5119e54 Al.ezfio/mo_basis/mo_tot_num
|
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e7e3974f76889ed8686593adb43a7e3d Al.ezfio/nuclei/nucl_charge.gz
|
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09ed8e067c5f3f5bcb4a4c9f17a03858 Al.ezfio/nuclei/nucl_coord.gz
|
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765e1f05dd3fbab8c7ebefaf2f1813e4 Al.ezfio/nuclei/nucl_num
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9104e54c37d062209b247e0132dbb74b Al.ezfio/output/empty
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@ -1,26 +0,0 @@
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1451c23175d42a271fb5f912b375d294 AlCl.ezfio/ao_basis/ao_coef.gz
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8846f5385318ae5342a63a378ed80006 AlCl.ezfio/ao_basis/ao_expo.gz
|
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cb5203a7ee1bc07a7b546d16e96d5dac AlCl.ezfio/ao_basis/ao_nucl.gz
|
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2d176e3fd2a2bc8ed352f827d87ded6b AlCl.ezfio/ao_basis/ao_num
|
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96ae3ac38ac3f0c568d2a8b5c8447d35 AlCl.ezfio/ao_basis/ao_power.gz
|
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8184d44fc90185fd01fc04a6f47f395e AlCl.ezfio/ao_basis/ao_prim_num.gz
|
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9104e54c37d062209b247e0132dbb74b AlCl.ezfio/bielec_integrals/direct
|
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9104e54c37d062209b247e0132dbb74b AlCl.ezfio/bielec_integrals/read_ao_integrals
|
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9104e54c37d062209b247e0132dbb74b AlCl.ezfio/bielec_integrals/read_mo_integrals
|
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0eaedcd23870922f3fb86e923618ebe9 AlCl.ezfio/bielec_integrals/threshold_ao
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2e96b8a0018eba47f00e52bd95a7ca5e AlCl.ezfio/bielec_integrals/threshold_mo
|
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9104e54c37d062209b247e0132dbb74b AlCl.ezfio/bielec_integrals/write_ao_integrals
|
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9104e54c37d062209b247e0132dbb74b AlCl.ezfio/bielec_integrals/write_mo_integrals
|
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8d835c17bb93dc4b67ed4ec1d7197ffa AlCl.ezfio/electrons/elec_alpha_num
|
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8d835c17bb93dc4b67ed4ec1d7197ffa AlCl.ezfio/electrons/elec_beta_num
|
||||
f33138f33a3baac41e36a2a9cfd25932 AlCl.ezfio/ezfio/creation
|
||||
7f367b65714301b397509954da600ecf AlCl.ezfio/ezfio/library
|
||||
c9d2e4f9d10db875d4396ee02bce67cb AlCl.ezfio/hartree_fock/n_it_scf_max
|
||||
872740f77c4607493a0cf5740c3dfddf AlCl.ezfio/hartree_fock/thresh_scf
|
||||
a79e627ca5352889c5372dfe7f61cfd6 AlCl.ezfio/mo_basis/mo_coef.gz
|
||||
4b752f0c6bd89811f15963699a6323a0 AlCl.ezfio/mo_basis/mo_label
|
||||
2d176e3fd2a2bc8ed352f827d87ded6b AlCl.ezfio/mo_basis/mo_tot_num
|
||||
b9abfb9f4161f79bfd6282b8e7509826 AlCl.ezfio/nuclei/nucl_charge.gz
|
||||
05e0f7731ee7a30f52ceb464b170c377 AlCl.ezfio/nuclei/nucl_coord.gz
|
||||
b8d55a162b3e0811e1c93a1c6f157817 AlCl.ezfio/nuclei/nucl_num
|
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9104e54c37d062209b247e0132dbb74b AlCl.ezfio/output/empty
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@ -1,26 +0,0 @@
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9528d2de0055d55719137ead141d102d AlH.ezfio/ao_basis/ao_coef.gz
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5166c61972e9bf4d1f8762c8c0277d16 AlH.ezfio/ao_basis/ao_expo.gz
|
||||
d474252de5b16ddc3c241437a1081b11 AlH.ezfio/ao_basis/ao_nucl.gz
|
||||
451c4341193e051f7bce31747b7857ac AlH.ezfio/ao_basis/ao_num
|
||||
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|
||||
cee923c03c22f3ed0ba6d39f9cf3d4f5 AlH.ezfio/ao_basis/ao_prim_num.gz
|
||||
9104e54c37d062209b247e0132dbb74b AlH.ezfio/bielec_integrals/direct
|
||||
9104e54c37d062209b247e0132dbb74b AlH.ezfio/bielec_integrals/read_ao_integrals
|
||||
9104e54c37d062209b247e0132dbb74b AlH.ezfio/bielec_integrals/read_mo_integrals
|
||||
0eaedcd23870922f3fb86e923618ebe9 AlH.ezfio/bielec_integrals/threshold_ao
|
||||
2e96b8a0018eba47f00e52bd95a7ca5e AlH.ezfio/bielec_integrals/threshold_mo
|
||||
9104e54c37d062209b247e0132dbb74b AlH.ezfio/bielec_integrals/write_ao_integrals
|
||||
9104e54c37d062209b247e0132dbb74b AlH.ezfio/bielec_integrals/write_mo_integrals
|
||||
4e94260b47ac90ce146cf693b6ea796f AlH.ezfio/electrons/elec_alpha_num
|
||||
4e94260b47ac90ce146cf693b6ea796f AlH.ezfio/electrons/elec_beta_num
|
||||
4386f2ac54d6c12b5e2970c8e62fd695 AlH.ezfio/ezfio/creation
|
||||
7f367b65714301b397509954da600ecf AlH.ezfio/ezfio/library
|
||||
c9d2e4f9d10db875d4396ee02bce67cb AlH.ezfio/hartree_fock/n_it_scf_max
|
||||
872740f77c4607493a0cf5740c3dfddf AlH.ezfio/hartree_fock/thresh_scf
|
||||
3963e917bba3867de3b571ca066f7d65 AlH.ezfio/mo_basis/mo_coef.gz
|
||||
4b752f0c6bd89811f15963699a6323a0 AlH.ezfio/mo_basis/mo_label
|
||||
451c4341193e051f7bce31747b7857ac AlH.ezfio/mo_basis/mo_tot_num
|
||||
a556f712f556151e91520ee6ea1c83d1 AlH.ezfio/nuclei/nucl_charge.gz
|
||||
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|
||||
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|
||||
9104e54c37d062209b247e0132dbb74b AlH.ezfio/output/empty
|
||||
@ -1,26 +0,0 @@
|
||||
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|
||||
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|
||||
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|
||||
4060e3d8c144f496022427a2c22aeb85 AlH2.ezfio/ao_basis/ao_num
|
||||
110429f4837152cc71a895b51fa12404 AlH2.ezfio/ao_basis/ao_power.gz
|
||||
fe31a8c28f183f5d7f7a845579b6b116 AlH2.ezfio/ao_basis/ao_prim_num.gz
|
||||
9104e54c37d062209b247e0132dbb74b AlH2.ezfio/bielec_integrals/direct
|
||||
9104e54c37d062209b247e0132dbb74b AlH2.ezfio/bielec_integrals/read_ao_integrals
|
||||
9104e54c37d062209b247e0132dbb74b AlH2.ezfio/bielec_integrals/read_mo_integrals
|
||||
0eaedcd23870922f3fb86e923618ebe9 AlH2.ezfio/bielec_integrals/threshold_ao
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||||
2e96b8a0018eba47f00e52bd95a7ca5e AlH2.ezfio/bielec_integrals/threshold_mo
|
||||
9104e54c37d062209b247e0132dbb74b AlH2.ezfio/bielec_integrals/write_ao_integrals
|
||||
9104e54c37d062209b247e0132dbb74b AlH2.ezfio/bielec_integrals/write_mo_integrals
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||||
6156a0908e61aaf7a450978fcd37322d AlH2.ezfio/electrons/elec_alpha_num
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||||
4e94260b47ac90ce146cf693b6ea796f AlH2.ezfio/electrons/elec_beta_num
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||||
58939aad82cb3d88ac34dab8c9305ebd AlH2.ezfio/ezfio/creation
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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||||
9104e54c37d062209b247e0132dbb74b AlH2.ezfio/output/empty
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||||
@ -1,26 +0,0 @@
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
9104e54c37d062209b247e0132dbb74b AlH3.ezfio/bielec_integrals/read_ao_integrals
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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@ -1,26 +0,0 @@
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||||
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||||
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||||
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9104e54c37d062209b247e0132dbb74b B+.ezfio/bielec_integrals/direct
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9104e54c37d062209b247e0132dbb74b B+.ezfio/bielec_integrals/read_ao_integrals
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9104e54c37d062209b247e0132dbb74b B+.ezfio/bielec_integrals/read_mo_integrals
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0eaedcd23870922f3fb86e923618ebe9 B+.ezfio/bielec_integrals/threshold_ao
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Reference in New Issue
Block a user