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change array name of lmax to lmax+1 for better dimensioning

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q-posev 2021-10-19 12:01:17 +02:00
parent 2d07db222f
commit e9ca73efc0
1 changed files with 25 additions and 24 deletions
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@ -121,10 +121,10 @@ arrays are 0-based. Hence, we introduce the ~index~ type which is an
core electrons of atom $A$ is expressed as core electrons of atom $A$ is expressed as
\[ \[
V_A^{\text{ECP}} = V_A^{\text{ECP}} =
V_{A \ell_{\max}} + V_{A \ell_{\max}+1} +
\sum_{\ell=0}^{\ell_{\max}-1} \sum_{\ell=0}^{\ell_{\max}}
\sum_{m=-\ell}^{\ell} | Y_{\ell m} \rangle \left[ \sum_{m=-\ell}^{\ell} | Y_{\ell m} \rangle \left[
V_{A \ell} - V_{A \ell_{\max}} \right] \langle Y_{\ell m} | V_{A \ell} - V_{A \ell_{\max}+1} \right] \langle Y_{\ell m} |
\] \]
The functions $V_{A\ell}$ are parameterized as: The functions $V_{A\ell}$ are parameterized as:
@ -139,8 +139,8 @@ arrays are 0-based. Hence, we introduce the ~index~ type which is an
#+NAME: ecp #+NAME: ecp
| Variable | Type | Dimensions | Description | | Variable | Type | Dimensions | Description |
|-----------------+---------+-----------------+-----------------------------------------------------------------------------| |----------------------+---------+-----------------+----------------------------------------------------------------------------------------|
| ~max_ang_mom~ | ~int~ | ~(nucleus.num)~ | $\ell_{\max}$ the maximum 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)~ | Charges to remove | | ~z_core~ | ~float~ | ~(nucleus.num)~ | Charges to remove |
| ~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 $\ell$ |
@ -163,7 +163,7 @@ The latter causes issues when written before ~ang_mom~ in the TREXIO file.
:RESULTS: :RESULTS:
#+begin_src python :tangle trex.json #+begin_src python :tangle trex.json
"ecp": { "ecp": {
"max_ang_mom" : [ "int" , [ "nucleus.num" ] ] "max_ang_mom_plus_1" : [ "int" , [ "nucleus.num" ] ]
, "z_core" : [ "float", [ "nucleus.num" ] ] , "z_core" : [ "float", [ "nucleus.num" ] ]
, "num" : [ "dim" , [] ] , "num" : [ "dim" , [] ]
, "ang_mom" : [ "int" , [ "ecp.num" ] ] , "ang_mom" : [ "int" , [ "ecp.num" ] ]
@ -196,8 +196,9 @@ H-ccECP GEN 0 1
#+BEGIN_EXAMPLE #+BEGIN_EXAMPLE
num = 8 num = 8
# max angular momentum per atom # lmax+1 per atom
max_ang_mom = [ 1, 1 ] max_ang_mom_plus_1 = [ 2, 2 ]
# number of core electrons to remove per atom # number of core electrons to remove per atom
zcore = [ 0, 0 ] zcore = [ 0, 0 ]