TREX/trexio
1
0
Fork 0
mirror of https://github.com/TREX-CoE/trexio.git synced 2024-12-22 12:23:54 +01:00
Code Issues Projects Releases Wiki Activity

Merge branch 'slater'

Browse Source
This commit is contained in:
Anthony Scemama 2022-12-05 14:51:21 +01:00
commit d5b68b0460
2 changed files with 3 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
tools/trexio.scm
View File

@ -28,7 +28,7 @@
(inputs `(("hdf5" ,hdf5) ("gfortran", gfortran)))
(synopsis "TREX I/O library")
(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")
(license bsd-3)))

2
trex.org
View File

@ -322,6 +322,7 @@ power = [
| ~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_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 |
| ~exponent~ | ~float~ | ~(basis.prim_num)~ | Exponents of the primitives ($\gamma_{ks}$) |
| ~coefficient~ | ~float~ | ~(basis.prim_num)~ | Coefficients of the primitives ($a_{ks}$) |
@ -339,6 +340,7 @@ power = [
, "nucleus_index" : [ "index", [ "basis.shell_num" ] ]
, "shell_ang_mom" : [ "int" , [ "basis.shell_num" ] ]
, "shell_factor" : [ "float", [ "basis.shell_num" ] ]
, "r_power" : [ "int" , [ "basis.shell_num" ] ]
, "shell_index" : [ "index", [ "basis.prim_num" ] ]
, "exponent" : [ "float", [ "basis.prim_num" ] ]
, "coefficient" : [ "float", [ "basis.prim_num" ] ]