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change ecp_z_core type from float to int
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trex.org
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trex.org
@ -144,7 +144,7 @@ arrays are 0-based. Hence, we introduce the ~index~ type which is an
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| Variable | Type | Dimensions | Description |
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|----------------------+---------+-----------------+----------------------------------------------------------------------------------------|
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| ~max_ang_mom_plus_1~ | ~int~ | ~(nucleus.num)~ | $\ell_{\max}+1$, one higher than the max angular momentum in the removed core orbitals |
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| ~z_core~ | ~float~ | ~(nucleus.num)~ | Number of core electrons to remove per atom |
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| ~z_core~ | ~int~ | ~(nucleus.num)~ | Number of core electrons to remove per atom |
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| ~num~ | ~dim~ | | Total number of ECP functions for all atoms and all values of $\ell$ |
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| ~ang_mom~ | ~int~ | ~(ecp.num)~ | One-to-one correspondence between ECP items and the angular momentum $\ell$ |
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| ~nucleus_index~ | ~index~ | ~(ecp.num)~ | One-to-one correspondence between ECP items and the atom index |
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@ -174,7 +174,7 @@ The latter causes issues when written before ~ang_mom~ in the TREXIO file.
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#+begin_src python :tangle trex.json
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"ecp": {
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"max_ang_mom_plus_1" : [ "int" , [ "nucleus.num" ] ]
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, "z_core" : [ "float", [ "nucleus.num" ] ]
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, "z_core" : [ "int" , [ "nucleus.num" ] ]
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, "num" : [ "dim" , [] ]
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, "ang_mom" : [ "int" , [ "ecp.num" ] ]
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, "nucleus_index" : [ "index", [ "ecp.num" ] ]
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@ -212,13 +212,13 @@ max_ang_mom_plus_1 = [ 1, 1 ]
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# number of core electrons to remove per atom
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zcore = [ 0, 0 ]
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# first 4 ECP elements correspond to the first H atom; the remaining 4 elements are for the second H atom
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# first 4 ECP elements correspond to the first H atom ; the remaining 4 elements are for the second H atom
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nucleus_index = [
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0, 0, 0, 0,
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1, 1, 1, 1
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]
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# 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
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# 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
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ang_mom = [
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1, 1, 1, 0,
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1, 1, 1, 0
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