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https://github.com/TREX-CoE/trexio.git
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Added prim_factor
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parent
1618441112
commit
331e3d64fd
52
trex.json
52
trex.json
@ -1,11 +1,11 @@
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{
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"metadata": {
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"code_num" : [ "int", [] ]
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, "code " : [ "str", [ "metadata.code_num" ] ]
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, "author_num" : [ "int", [] ]
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, "author" : [ "str", [ "metadata.author_num" ] ]
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, "description" : [ "str", [] ]
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"code_num" : [ "int", [] ]
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, "code" : [ "str", [ "metadata.code_num" ] ]
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, "author_num" : [ "int", [] ]
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, "author" : [ "str", [ "metadata.author_num" ] ]
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, "description" : [ "str", [] ]
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} ,
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"electron": {
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@ -22,27 +22,27 @@
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} ,
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"ecp": {
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"lmax_plus_1" : [ "int" , [ "nucleus.num" ] ]
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, "z_core" : [ "float", [ "nucleus.num" ] ]
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, "local_n" : [ "int" , [ "nucleus.num" ] ]
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, "local_num_n_max" : [ "int" , [] ]
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, "local_exponent" : [ "float", [ "nucleus.num", "ecp.local_num_n_max" ] ]
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, "local_coef" : [ "float", [ "nucleus.num", "ecp.local_num_n_max" ] ]
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, "local_power" : [ "int" , [ "nucleus.num", "ecp.local_num_n_max" ] ]
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, "non_local_n" : [ "int" , [ "nucleus.num" ] ]
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, "non_local_num_n_max" : [ "int" , [] ]
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, "non_local_exponent" : [ "float", [ "nucleus.num", "ecp.non_local_num_n_max" ] ]
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, "non_local_coef" : [ "float", [ "nucleus.num", "ecp.non_local_num_n_max" ] ]
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, "non_local_power" : [ "int" , [ "nucleus.num", "ecp.non_local_num_n_max" ] ]
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"lmax_plus_1" : [ "int" , [ "nucleus.num" ] ]
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, "z_core" : [ "float", [ "nucleus.num" ] ]
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, "local_n" : [ "int" , [ "nucleus.num" ] ]
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, "local_num_n_max" : [ "int" , [] ]
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, "local_exponent" : [ "float", [ "nucleus.num", "ecp.local_num_n_max" ] ]
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, "local_coef" : [ "float", [ "nucleus.num", "ecp.local_num_n_max" ] ]
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, "local_power" : [ "int" , [ "nucleus.num", "ecp.local_num_n_max" ] ]
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, "non_local_n" : [ "int" , [ "nucleus.num" ] ]
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, "non_local_num_n_max" : [ "int" , [] ]
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, "non_local_exponent" : [ "float", [ "nucleus.num", "ecp.non_local_num_n_max" ] ]
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, "non_local_coef" : [ "float", [ "nucleus.num", "ecp.non_local_num_n_max" ] ]
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, "non_local_power" : [ "int" , [ "nucleus.num", "ecp.non_local_num_n_max" ] ]
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} ,
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"basis": {
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"type" : [ "str" , [] ]
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, "shell_num" : [ "int" , [] ]
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, "shell_factor" : [ "float", [ "basis.shell_num" ] ]
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, "shell_center" : [ "int" , [ "basis.shell_num" ] ]
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, "shell_ang_mom" : [ "int" , [ "basis.shell_num" ] ]
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, "shell_prim_num" : [ "int" , [ "basis.shell_num" ] ]
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, "shell_factor" : [ "float", [ "basis.shell_num" ] ]
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, "prim_index" : [ "int" , [ "basis.shell_num" ] ]
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, "prim_num" : [ "int" , [] ]
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, "exponent" : [ "float", [ "basis.prim_num" ] ]
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@ -57,17 +57,17 @@
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} ,
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"ao_1e_int": {
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"overlap" : [ "float", [ "ao.num", "ao.num" ] ]
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, "kinetic" : [ "float", [ "ao.num", "ao.num" ] ]
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, "potential_n_e" : [ "float", [ "ao.num", "ao.num" ] ]
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, "ecp_local" : [ "float", [ "ao.num", "ao.num" ] ]
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, "ecp_non_local" : [ "float", [ "ao.num", "ao.num" ] ]
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, "core_hamiltonian" : [ "float", [ "ao.num", "ao.num" ] ]
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"overlap" : [ "float", [ "ao.num", "ao.num" ] ]
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, "kinetic" : [ "float", [ "ao.num", "ao.num" ] ]
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, "potential_n_e" : [ "float", [ "ao.num", "ao.num" ] ]
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, "ecp_local" : [ "float", [ "ao.num", "ao.num" ] ]
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, "ecp_non_local" : [ "float", [ "ao.num", "ao.num" ] ]
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, "core_hamiltonian" : [ "float", [ "ao.num", "ao.num" ] ]
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} ,
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"ao_2e_int": {
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"eri" : [ "float sparse", [ "ao.num", "ao.num", "ao.num", "ao.num" ] ]
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, "eri_lr" : [ "float sparse", [ "ao.num", "ao.num", "ao.num", "ao.num" ] ]
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"eri" : [ "float sparse", [ "ao.num", "ao.num", "ao.num", "ao.num" ] ]
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, "eri_lr" : [ "float sparse", [ "ao.num", "ao.num", "ao.num", "ao.num" ] ]
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} ,
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"mo": {
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47
trex.org
47
trex.org
@ -169,31 +169,41 @@ written in C.
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parameterized by exponents $\gamma_{ks}$ and coefficients $a_{ks}$:
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\[
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R_s(\mathbf{r}) = \mathcal{N}_s \vert\mathbf{r}-\mathbf{R}_A\vert^{n_s}
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\sum_{k=1}^{N_{\text{prim}}} a_{ks}
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\sum_{k=1}^{N_{\text{prim}}} a_{ks}\, f_{ks}(\gamma_{ks},p)\,
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\exp \left( - \gamma_{ks}
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\vert \mathbf{r}-\mathbf{R}_A \vert ^p \right).
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\]
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In the case of Gaussian functions, $n_s$ is always zero. The
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normalization factor $\mathcal{N}_s$ ensures that all the functions
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of the shell are normalized to unity. As this normalization requires
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the ability to compute overlap integrals, the normalization factors
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should be written in the file to ensure that the file is
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self-contained and does not require the client program to have the
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ability to compute such integrals.
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In the case of Gaussian functions, $n_s$ is always zero.
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Different codes normalize functions at different levels. Computing
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normalization factors requires the ability to compute overlap
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integrals, so the normalization factors should be written in the
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file to ensure that the file is self-contained and does not need the
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client program to have the ability to compute such integrals.
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Some codes assume that the contraction coefficients are for a linear
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combination of /normalized/ primitives. This implies that a normalization
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constant for the primitive $ks$ needs to be computed and stored. If
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this normalization factor is not required, set $f_{ks}$ to one.
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Some codes assume that the basis function are normalized. This
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implies the computation of an extra normalization factor, $\mathcal{N}_s$.
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If the the basis function is not normalized, set $\mathcal{N}_s=1$.
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#+NAME: basis
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| ~type~ | ~str~ | | Type of basis set: "Gaussian" or "Slater" |
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| ~shell_num~ | ~int~ | | Total Number of shells |
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| ~shell_center~ | ~int~ | ~(basis.shell_num)~ | Nucleus on which the shell is centered |
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| ~shell_ang_mom~ | ~int~ | ~(basis.shell_num)~ | Angular momentum ~0:S, 1:P, 2:D, ...~ |
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| ~shell_prim_num~ | ~int~ | ~(basis.shell_num)~ | Number of primitives in the shell |
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| ~shell_factor~ | ~float~ | ~(basis.shell_num)~ | Normalization factor of the shell |
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| ~prim_index~ | ~int~ | ~(basis.shell_num)~ | Index of the first primitive in the complete list |
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| ~prim_num~ | ~int~ | | Total number of primitives |
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| ~exponent~ | ~float~ | ~(basis.prim_num)~ | Exponents of the primitives |
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| ~coefficient~ | ~float~ | ~(basis.prim_num)~ | Coefficients of the primitives |
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| ~type~ | ~str~ | | Type of basis set: "Gaussian" or "Slater" |
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| ~shell_num~ | ~int~ | | Total Number of shells |
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| ~shell_center~ | ~int~ | ~(basis.shell_num)~ | Nucleus on which the shell is centered ($A$) |
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| ~shell_ang_mom~ | ~int~ | ~(basis.shell_num)~ | Angular momentum ~0:S, 1:P, 2:D, ...~ |
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| ~shell_prim_num~ | ~int~ | ~(basis.shell_num)~ | Number of primitives in the shell ($N_{\text{prim}}$) |
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| ~shell_factor~ | ~float~ | ~(basis.shell_num)~ | Normalization factor of the shell ($\mathcal{N}_s$) |
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| ~prim_index~ | ~int~ | ~(basis.shell_num)~ | Index of the first primitive in the complete list |
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| ~prim_num~ | ~int~ | | Total number of primitives |
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| ~exponent~ | ~float~ | ~(basis.prim_num)~ | Exponents of the primitives ($\gamma_{ks}) |
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| ~coefficient~ | ~float~ | ~(basis.prim_num)~ | Coefficients of the primitives ($a_{ks}$) |
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| ~prim_factor~ | ~float~ | ~(basis.prim_num)~ | Normalization coefficients for the primitives ($f_{ks}$) |
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#+CALL: json(data=basis, title="basis")
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@ -211,6 +221,7 @@ written in C.
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, "prim_num" : [ "int" , [] ]
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, "exponent" : [ "float", [ "basis.prim_num" ] ]
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, "coefficient" : [ "float", [ "basis.prim_num" ] ]
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, "prim_factor" : [ "float", [ "basis.prim_num" ] ]
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} ,
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#+end_src
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:end:
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