TREX/trexio
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Merge branch 'slater'

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Anthony Scemama 2022-12-05 14:51:21 +01:00
commit d5b68b0460
2 changed files with 3 additions and 1 deletions
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tools/trexio.scm
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@ -28,7 +28,7 @@
(inputs `(("hdf5" ,hdf5) ("gfortran", gfortran))) (inputs `(("hdf5" ,hdf5) ("gfortran", gfortran)))
(synopsis "TREX I/O library") (synopsis "TREX I/O library")
(description "The TREXIO library defines a standard format for storing wave functions, together with (description "The TREXIO library defines a standard format for storing wave functions, together with
an C-compatible API such that it can be easily used in any programming language.") a C-compatible API such that it can be easily used in any programming language.")
(home-page "https://trex-coe.github.io/trexio") (home-page "https://trex-coe.github.io/trexio")
(license bsd-3))) (license bsd-3)))

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trex.org
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@ -322,6 +322,7 @@ power = [
| ~nucleus_index~ | ~index~ | ~(basis.shell_num)~ | One-to-one correspondence between shells and atomic indices | | ~nucleus_index~ | ~index~ | ~(basis.shell_num)~ | One-to-one correspondence between shells and atomic indices |
| ~shell_ang_mom~ | ~int~ | ~(basis.shell_num)~ | One-to-one correspondence between shells and angular momenta | | ~shell_ang_mom~ | ~int~ | ~(basis.shell_num)~ | One-to-one correspondence between shells and angular momenta |
| ~shell_factor~ | ~float~ | ~(basis.shell_num)~ | Normalization factor of each shell ($\mathcal{N}_s$) | | ~shell_factor~ | ~float~ | ~(basis.shell_num)~ | Normalization factor of each shell ($\mathcal{N}_s$) |
| ~r_power~ | ~int~ | ~(basis.shell_num)~ | Power to which $r$ is raised ($n_s$) |
| ~shell_index~ | ~index~ | ~(basis.prim_num)~ | One-to-one correspondence between primitives and shell index | | ~shell_index~ | ~index~ | ~(basis.prim_num)~ | One-to-one correspondence between primitives and shell index |
| ~exponent~ | ~float~ | ~(basis.prim_num)~ | Exponents of the primitives ($\gamma_{ks}$) | | ~exponent~ | ~float~ | ~(basis.prim_num)~ | Exponents of the primitives ($\gamma_{ks}$) |
| ~coefficient~ | ~float~ | ~(basis.prim_num)~ | Coefficients of the primitives ($a_{ks}$) | | ~coefficient~ | ~float~ | ~(basis.prim_num)~ | Coefficients of the primitives ($a_{ks}$) |
@ -339,6 +340,7 @@ power = [
, "nucleus_index" : [ "index", [ "basis.shell_num" ] ] , "nucleus_index" : [ "index", [ "basis.shell_num" ] ]
, "shell_ang_mom" : [ "int" , [ "basis.shell_num" ] ] , "shell_ang_mom" : [ "int" , [ "basis.shell_num" ] ]
, "shell_factor" : [ "float", [ "basis.shell_num" ] ] , "shell_factor" : [ "float", [ "basis.shell_num" ] ]
, "r_power" : [ "int" , [ "basis.shell_num" ] ]
, "shell_index" : [ "index", [ "basis.prim_num" ] ] , "shell_index" : [ "index", [ "basis.prim_num" ] ]
, "exponent" : [ "float", [ "basis.prim_num" ] ] , "exponent" : [ "float", [ "basis.prim_num" ] ]
, "coefficient" : [ "float", [ "basis.prim_num" ] ] , "coefficient" : [ "float", [ "basis.prim_num" ] ]