From 8fa8fc0c99a7c629e1fba0e02bfa54aefb173499 Mon Sep 17 00:00:00 2001 From: q-posev Date: Tue, 19 Oct 2021 17:07:15 +0200 Subject: [PATCH] change ecp_z_core type from float to int --- trex.org | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/trex.org b/trex.org index 9fc315d..5ee11dd 100644 --- a/trex.org +++ b/trex.org @@ -144,7 +144,7 @@ arrays are 0-based. Hence, we introduce the ~index~ type which is an | 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 | - | ~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 $\ell$ | | ~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 | @@ -174,7 +174,7 @@ The latter causes issues when written before ~ang_mom~ in the TREXIO file. #+begin_src python :tangle trex.json "ecp": { "max_ang_mom_plus_1" : [ "int" , [ "nucleus.num" ] ] - , "z_core" : [ "float", [ "nucleus.num" ] ] + , "z_core" : [ "int" , [ "nucleus.num" ] ] , "num" : [ "dim" , [] ] , "ang_mom" : [ "int" , [ "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 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 = [ 0, 0, 0, 0, 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 = [ 1, 1, 1, 0, 1, 1, 1, 0