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https://github.com/TREX-CoE/trexio.git
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Merge branch 'slater'
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commit
d5b68b0460
@ -28,7 +28,7 @@
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(inputs `(("hdf5" ,hdf5) ("gfortran", gfortran)))
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(inputs `(("hdf5" ,hdf5) ("gfortran", gfortran)))
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(synopsis "TREX I/O library")
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(synopsis "TREX I/O library")
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(description "The TREXIO library defines a standard format for storing wave functions, together with
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(description "The TREXIO library defines a standard format for storing wave functions, together with
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an C-compatible API such that it can be easily used in any programming language.")
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a C-compatible API such that it can be easily used in any programming language.")
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(home-page "https://trex-coe.github.io/trexio")
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(home-page "https://trex-coe.github.io/trexio")
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(license bsd-3)))
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(license bsd-3)))
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2
trex.org
2
trex.org
@ -322,6 +322,7 @@ power = [
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| ~nucleus_index~ | ~index~ | ~(basis.shell_num)~ | One-to-one correspondence between shells and atomic indices |
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| ~nucleus_index~ | ~index~ | ~(basis.shell_num)~ | One-to-one correspondence between shells and atomic indices |
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| ~shell_ang_mom~ | ~int~ | ~(basis.shell_num)~ | One-to-one correspondence between shells and angular momenta |
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| ~shell_ang_mom~ | ~int~ | ~(basis.shell_num)~ | One-to-one correspondence between shells and angular momenta |
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| ~shell_factor~ | ~float~ | ~(basis.shell_num)~ | Normalization factor of each shell ($\mathcal{N}_s$) |
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| ~shell_factor~ | ~float~ | ~(basis.shell_num)~ | Normalization factor of each shell ($\mathcal{N}_s$) |
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| ~r_power~ | ~int~ | ~(basis.shell_num)~ | Power to which $r$ is raised ($n_s$) |
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| ~shell_index~ | ~index~ | ~(basis.prim_num)~ | One-to-one correspondence between primitives and shell index |
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| ~shell_index~ | ~index~ | ~(basis.prim_num)~ | One-to-one correspondence between primitives and shell index |
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| ~exponent~ | ~float~ | ~(basis.prim_num)~ | Exponents of the primitives ($\gamma_{ks}$) |
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| ~exponent~ | ~float~ | ~(basis.prim_num)~ | Exponents of the primitives ($\gamma_{ks}$) |
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| ~coefficient~ | ~float~ | ~(basis.prim_num)~ | Coefficients of the primitives ($a_{ks}$) |
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| ~coefficient~ | ~float~ | ~(basis.prim_num)~ | Coefficients of the primitives ($a_{ks}$) |
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@ -339,6 +340,7 @@ power = [
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, "nucleus_index" : [ "index", [ "basis.shell_num" ] ]
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, "nucleus_index" : [ "index", [ "basis.shell_num" ] ]
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, "shell_ang_mom" : [ "int" , [ "basis.shell_num" ] ]
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, "shell_ang_mom" : [ "int" , [ "basis.shell_num" ] ]
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, "shell_factor" : [ "float", [ "basis.shell_num" ] ]
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, "shell_factor" : [ "float", [ "basis.shell_num" ] ]
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, "r_power" : [ "int" , [ "basis.shell_num" ] ]
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, "shell_index" : [ "index", [ "basis.prim_num" ] ]
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, "shell_index" : [ "index", [ "basis.prim_num" ] ]
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, "exponent" : [ "float", [ "basis.prim_num" ] ]
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, "exponent" : [ "float", [ "basis.prim_num" ] ]
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, "coefficient" : [ "float", [ "basis.prim_num" ] ]
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, "coefficient" : [ "float", [ "basis.prim_num" ] ]
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