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change ecp_z_core type from float to int

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q-posev 2021-10-19 17:07:15 +02:00
parent 68cf38e822
commit 8fa8fc0c99
1 changed files with 4 additions and 4 deletions
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@ -144,7 +144,7 @@ arrays are 0-based. Hence, we introduce the ~index~ type which is an
| Variable | Type | Dimensions | Description | | Variable | Type | Dimensions | Description |
|----------------------+---------+-----------------+----------------------------------------------------------------------------------------| |----------------------+---------+-----------------+----------------------------------------------------------------------------------------|
| ~max_ang_mom_plus_1~ | ~int~ | ~(nucleus.num)~ | $\ell_{\max}+1$, one higher than the max angular momentum in the removed core orbitals | | ~max_ang_mom_plus_1~ | ~int~ | ~(nucleus.num)~ | $\ell_{\max}+1$, one higher than the max angular momentum in the removed core orbitals |
| ~z_core~ | ~float~ | ~(nucleus.num)~ | Number of core electrons to remove per atom | | ~z_core~ | ~int~ | ~(nucleus.num)~ | Number of core electrons to remove per atom |
| ~num~ | ~dim~ | | Total number of ECP functions for all atoms and all values of $\ell$ | | ~num~ | ~dim~ | | Total number of ECP functions for all atoms and all values of $\ell$ |
| ~ang_mom~ | ~int~ | ~(ecp.num)~ | One-to-one correspondence between ECP items and the angular momentum $\ell$ | | ~ang_mom~ | ~int~ | ~(ecp.num)~ | One-to-one correspondence between ECP items and the angular momentum $\ell$ |
| ~nucleus_index~ | ~index~ | ~(ecp.num)~ | One-to-one correspondence between ECP items and the atom index | | ~nucleus_index~ | ~index~ | ~(ecp.num)~ | One-to-one correspondence between ECP items and the atom index |
@ -174,7 +174,7 @@ The latter causes issues when written before ~ang_mom~ in the TREXIO file.
#+begin_src python :tangle trex.json #+begin_src python :tangle trex.json
"ecp": { "ecp": {
"max_ang_mom_plus_1" : [ "int" , [ "nucleus.num" ] ] "max_ang_mom_plus_1" : [ "int" , [ "nucleus.num" ] ]
, "z_core" : [ "float", [ "nucleus.num" ] ] , "z_core" : [ "int" , [ "nucleus.num" ] ]
, "num" : [ "dim" , [] ] , "num" : [ "dim" , [] ]
, "ang_mom" : [ "int" , [ "ecp.num" ] ] , "ang_mom" : [ "int" , [ "ecp.num" ] ]
, "nucleus_index" : [ "index", [ "ecp.num" ] ] , "nucleus_index" : [ "index", [ "ecp.num" ] ]
@ -212,13 +212,13 @@ max_ang_mom_plus_1 = [ 1, 1 ]
# number of core electrons to remove per atom # number of core electrons to remove per atom
zcore = [ 0, 0 ] zcore = [ 0, 0 ]
# first 4 ECP elements correspond to the first H atom; the remaining 4 elements are for the second H atom # first 4 ECP elements correspond to the first H atom ; the remaining 4 elements are for the second H atom
nucleus_index = [ nucleus_index = [
0, 0, 0, 0, 0, 0, 0, 0,
1, 1, 1, 1 1, 1, 1, 1
] ]
# 3 first ECP elements correspond to the P orbital (l=1), then 1 element for the S orbital (l=0) ; similar for the second H atom # 3 first ECP elements correspond to potential of the P orbital (l=1), then 1 element for the S orbital (l=0) ; similar for the second H atom
ang_mom = [ ang_mom = [
1, 1, 1, 0, 1, 1, 1, 0,
1, 1, 1, 0 1, 1, 1, 0