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Added 1e and 2e transition density matrices for GammCor
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@ -326,29 +326,29 @@
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*** Data definitions
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#+NAME: basis
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| Variable | Type | Dimensions | Description | |
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|---------------------+---------+----------------------------------------------+------------------------------------------------------------------------------+---|
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| ~type~ | ~str~ | | Type of basis set: "Gaussian", "Slater", "Numerical" or "PW" for plane waves | |
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| ~prim_num~ | ~dim~ | | Total number of primitives | |
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| ~shell_num~ | ~dim~ | | Total number of shells | |
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| ~nao_grid_num~ | ~dim~ | | Total number of grid points for numerical orbitals | |
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| ~interp_coeff_cnt~ | ~dim~ | | Number of coefficients for the numerical orbital interpolator | |
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| ~nucleus_index~ | ~index~ | ~(basis.shell_num)~ | One-to-one correspondence between shells and atomic indices | |
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| ~shell_ang_mom~ | ~int~ | ~(basis.shell_num)~ | One-to-one correspondence between shells and angular momenta | |
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| ~shell_factor~ | ~float~ | ~(basis.shell_num)~ | Normalization factor of each shell ($\mathcal{N}_s$) | |
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| ~r_power~ | ~int~ | ~(basis.shell_num)~ | Power to which $r$ is raised ($n_s$) | |
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| ~nao_grid_start~ | ~index~ | ~(basis.shell_num)~ | Index of the first data point for a given numerical orbital | |
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| ~nao_grid_size~ | ~dim~ | ~(basis.shell_num)~ | Number of data points per numerical orbital | |
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| ~shell_index~ | ~index~ | ~(basis.prim_num)~ | One-to-one correspondence between primitives and shell index | |
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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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| ~e_cut~ | ~float~ | | Energy cut-off for plane-wave calculations | |
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| ~nao_grid_radius~ | ~float~ | ~(basis.nao_grid_num)~ | Radii of grid points for numerical orbitals | |
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| ~nao_grid_phi~ | ~float~ | ~(basis.nao_grid_num)~ | Wave function values for numerical orbitals | |
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| ~nao_grid_grad~ | ~float~ | ~(basis.nao_grid_num)~ | Radial gradient of numerical orbitals | |
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| ~nao_grid_lap~ | ~float~ | ~(basis.nao_grid_num)~ | Laplacian of numerical orbitals | |
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| ~interpolator_kind~ | ~str~ | | Kind of spline, e.g. "Polynomial" | |
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| Variable | Type | Dimensions | Description | |
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|---------------------+---------+-----------------------------------------------+------------------------------------------------------------------------------+---|
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| ~type~ | ~str~ | | Type of basis set: "Gaussian", "Slater", "Numerical" or "PW" for plane waves | |
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| ~prim_num~ | ~dim~ | | Total number of primitives | |
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| ~shell_num~ | ~dim~ | | Total number of shells | |
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| ~nao_grid_num~ | ~dim~ | | Total number of grid points for numerical orbitals | |
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| ~interp_coeff_cnt~ | ~dim~ | | Number of coefficients for the numerical orbital interpolator | |
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| ~nucleus_index~ | ~index~ | ~(basis.shell_num)~ | One-to-one correspondence between shells and atomic indices | |
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| ~shell_ang_mom~ | ~int~ | ~(basis.shell_num)~ | One-to-one correspondence between shells and angular momenta | |
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| ~shell_factor~ | ~float~ | ~(basis.shell_num)~ | Normalization factor of each shell ($\mathcal{N}_s$) | |
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| ~r_power~ | ~int~ | ~(basis.shell_num)~ | Power to which $r$ is raised ($n_s$) | |
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| ~nao_grid_start~ | ~index~ | ~(basis.shell_num)~ | Index of the first data point for a given numerical orbital | |
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| ~nao_grid_size~ | ~dim~ | ~(basis.shell_num)~ | Number of data points per numerical orbital | |
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| ~shell_index~ | ~index~ | ~(basis.prim_num)~ | One-to-one correspondence between primitives and shell index | |
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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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| ~e_cut~ | ~float~ | | Energy cut-off for plane-wave calculations | |
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| ~nao_grid_radius~ | ~float~ | ~(basis.nao_grid_num)~ | Radii of grid points for numerical orbitals | |
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| ~nao_grid_phi~ | ~float~ | ~(basis.nao_grid_num)~ | Wave function values for numerical orbitals | |
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| ~nao_grid_grad~ | ~float~ | ~(basis.nao_grid_num)~ | Radial gradient of numerical orbitals | |
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| ~nao_grid_lap~ | ~float~ | ~(basis.nao_grid_num)~ | Laplacian of numerical orbitals | |
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| ~interpolator_kind~ | ~str~ | | Kind of spline, e.g. "Polynomial" | |
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| ~interpolator_phi~ | ~float~ | ~(basis.interp_coeff_cnt,basis.nao_grid_num)~ | Coefficients for numerical orbital interpolation function | |
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| ~interpolator_grad~ | ~float~ | ~(basis.interp_coeff_cnt,basis.nao_grid_num)~ | Coefficients for numerical orbital gradient interpolation function | |
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| ~interpolator_lap~ | ~float~ | ~(basis.interp_coeff_cnt,basis.nao_grid_num)~ | Coefficients for numerical orbital laplacian interpolation function | |
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@ -1124,23 +1124,25 @@ power = [
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$g_{ik}(\mathbf{r}_1) = \phi_i(\mathbf{r}_1) \phi_k(\mathbf{r}_1)$.
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#+NAME: rdm
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| Variable | Type | Dimensions | Description |
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|------------------------+----------------+----------------------------------------------+-----------------------------------------------------------------------|
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| ~1e~ | ~float~ | ~(mo.num, mo.num)~ | One body density matrix |
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| ~1e_up~ | ~float~ | ~(mo.num, mo.num)~ | \uparrow-spin component of the one body density matrix |
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| ~1e_dn~ | ~float~ | ~(mo.num, mo.num)~ | \downarrow-spin component of the one body density matrix |
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| ~2e~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | Two-body reduced density matrix (spin trace) |
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| ~2e_upup~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | \uparrow\uparrow component of the two-body reduced density matrix |
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| ~2e_dndn~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | \downarrow\downarrow component of the two-body reduced density matrix |
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| ~2e_updn~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | \uparrow\downarrow component of the two-body reduced density matrix |
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| ~2e_cholesky_num~ | ~dim~ | | Number of Cholesky vectors |
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| ~2e_cholesky~ | ~float sparse~ | ~(mo.num, mo.num, rdm.2e_cholesky_num)~ | Cholesky decomposition of the two-body RDM (spin trace) |
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| ~2e_upup_cholesky_num~ | ~dim~ | | Number of Cholesky vectors |
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| ~2e_upup_cholesky~ | ~float sparse~ | ~(mo.num, mo.num, rdm.2e_upup_cholesky_num)~ | Cholesky decomposition of the two-body RDM (\uparrow\uparrow) |
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| ~2e_dndn_cholesky_num~ | ~dim~ | | Number of Cholesky vectors |
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| ~2e_dndn_cholesky~ | ~float sparse~ | ~(mo.num, mo.num, rdm.2e_dndn_cholesky_num)~ | Cholesky decomposition of the two-body RDM (\downarrow\downarrow) |
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| ~2e_updn_cholesky_num~ | ~dim~ | | Number of Cholesky vectors |
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| ~2e_updn_cholesky~ | ~float sparse~ | ~(mo.num, mo.num, rdm.2e_updn_cholesky_num)~ | Cholesky decomposition of the two-body RDM (\uparrow\downarrow) |
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| Variable | Type | Dimensions | Description |
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|------------------------+----------------+---------------------------------------------------------+-----------------------------------------------------------------------|
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| ~1e~ | ~float~ | ~(mo.num, mo.num)~ | One body density matrix |
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| ~1e_up~ | ~float~ | ~(mo.num, mo.num)~ | \uparrow-spin component of the one body density matrix |
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| ~1e_dn~ | ~float~ | ~(mo.num, mo.num)~ | \downarrow-spin component of the one body density matrix |
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| ~1e_transition~ | ~float~ | ~(mo.num, mo.num, state.num, state.num) | One-particle transition density matrices |
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| ~2e~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | Two-body reduced density matrix (spin trace) |
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| ~2e_upup~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | \uparrow\uparrow component of the two-body reduced density matrix |
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| ~2e_dndn~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | \downarrow\downarrow component of the two-body reduced density matrix |
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| ~2e_updn~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | \uparrow\downarrow component of the two-body reduced density matrix |
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| ~2e_transition~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num, state.num, state.num) | Two-particle transition density matrices |
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| ~2e_cholesky_num~ | ~dim~ | | Number of Cholesky vectors |
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| ~2e_cholesky~ | ~float sparse~ | ~(mo.num, mo.num, rdm.2e_cholesky_num)~ | Cholesky decomposition of the two-body RDM (spin trace) |
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| ~2e_upup_cholesky_num~ | ~dim~ | | Number of Cholesky vectors |
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| ~2e_upup_cholesky~ | ~float sparse~ | ~(mo.num, mo.num, rdm.2e_upup_cholesky_num)~ | Cholesky decomposition of the two-body RDM (\uparrow\uparrow) |
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| ~2e_dndn_cholesky_num~ | ~dim~ | | Number of Cholesky vectors |
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| ~2e_dndn_cholesky~ | ~float sparse~ | ~(mo.num, mo.num, rdm.2e_dndn_cholesky_num)~ | Cholesky decomposition of the two-body RDM (\downarrow\downarrow) |
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| ~2e_updn_cholesky_num~ | ~dim~ | | Number of Cholesky vectors |
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| ~2e_updn_cholesky~ | ~float sparse~ | ~(mo.num, mo.num, rdm.2e_updn_cholesky_num)~ | Cholesky decomposition of the two-body RDM (\uparrow\downarrow) |
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#+CALL: json(data=rdm, title="rdm")
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@ -1148,21 +1150,23 @@ power = [
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:results:
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#+begin_src python :tangle trex.json
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"rdm": {
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"1e" : [ "float" , [ "mo.num", "mo.num" ] ]
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, "1e_up" : [ "float" , [ "mo.num", "mo.num" ] ]
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, "1e_dn" : [ "float" , [ "mo.num", "mo.num" ] ]
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, "2e" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
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, "2e_upup" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
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, "2e_dndn" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
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, "2e_updn" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
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, "2e_cholesky_num" : [ "dim" , [] ]
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, "2e_cholesky" : [ "float sparse", [ "rdm.2e_cholesky_num", "mo.num", "mo.num" ] ]
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, "2e_upup_cholesky_num" : [ "dim" , [] ]
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, "2e_upup_cholesky" : [ "float sparse", [ "rdm.2e_upup_cholesky_num", "mo.num", "mo.num" ] ]
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, "2e_dndn_cholesky_num" : [ "dim" , [] ]
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, "2e_dndn_cholesky" : [ "float sparse", [ "rdm.2e_dndn_cholesky_num", "mo.num", "mo.num" ] ]
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, "2e_updn_cholesky_num" : [ "dim" , [] ]
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, "2e_updn_cholesky" : [ "float sparse", [ "rdm.2e_updn_cholesky_num", "mo.num", "mo.num" ] ]
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"1e" : [ "float" , [ "mo.num", "mo.num" ] ]
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, "1e_up" : [ "float" , [ "mo.num", "mo.num" ] ]
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, "1e_dn" : [ "float" , [ "mo.num", "mo.num" ] ]
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, "1e_transition" : [ "float" , [ "state.num", "state.num", "mo.num", "mo.num" ] ]
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, "2e" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
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, "2e_upup" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
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, "2e_dndn" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
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, "2e_updn" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
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, "2e_transition" : [ "float sparse", [ "state.num", "state.num", "mo.num", "mo.num", "mo.num", "mo.num" ] ]
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, "2e_cholesky_num" : [ "dim" , [] ]
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, "2e_cholesky" : [ "float sparse", [ "rdm.2e_cholesky_num", "mo.num", "mo.num" ] ]
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, "2e_upup_cholesky_num" : [ "dim" , [] ]
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, "2e_upup_cholesky" : [ "float sparse", [ "rdm.2e_upup_cholesky_num", "mo.num", "mo.num" ] ]
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, "2e_dndn_cholesky_num" : [ "dim" , [] ]
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, "2e_dndn_cholesky" : [ "float sparse", [ "rdm.2e_dndn_cholesky_num", "mo.num", "mo.num" ] ]
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, "2e_updn_cholesky_num" : [ "dim" , [] ]
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, "2e_updn_cholesky" : [ "float sparse", [ "rdm.2e_updn_cholesky_num", "mo.num", "mo.num" ] ]
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} ,
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#+end_src
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:end:
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@ -1325,19 +1329,19 @@ power = [
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*** Table of values
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#+name: jastrow
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| Variable | Type | Dimensions | Description |
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|---------------+----------+---------------------+-----------------------------------------------------------------|
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| ~type~ | ~str~ | | Type of Jastrow factor: ~CHAMP~ or ~Mu~ |
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| ~en_num~ | ~dim~ | | Number of Electron-nucleus parameters |
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| ~ee_num~ | ~dim~ | | Number of Electron-electron parameters |
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| ~een_num~ | ~dim~ | | Number of Electron-electron-nucleus parameters |
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| ~en~ | ~float~ | ~(jastrow.en_num)~ | Electron-nucleus parameters |
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| ~ee~ | ~float~ | ~(jastrow.ee_num)~ | Electron-electron parameters |
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| ~een~ | ~float~ | ~(jastrow.een_num)~ | Electron-electron-nucleus parameters |
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| ~en_nucleus~ | ~index~ | ~(jastrow.en_num)~ | Nucleus relative to the eN parameter |
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| ~een_nucleus~ | ~index~ | ~(jastrow.een_num)~ | Nucleus relative to the eeN parameter |
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| ~ee_scaling~ | ~float~ | | $\kappa$ value in CHAMP Jastrow for electron-electron distances |
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| ~en_scaling~ | ~float~ | ~(nucleus.num)~ | $\kappa$ value in CHAMP Jastrow for electron-nucleus distances |
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| Variable | Type | Dimensions | Description |
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|---------------+---------+---------------------+-----------------------------------------------------------------|
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| ~type~ | ~str~ | | Type of Jastrow factor: ~CHAMP~ or ~Mu~ |
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| ~en_num~ | ~dim~ | | Number of Electron-nucleus parameters |
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| ~ee_num~ | ~dim~ | | Number of Electron-electron parameters |
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| ~een_num~ | ~dim~ | | Number of Electron-electron-nucleus parameters |
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| ~en~ | ~float~ | ~(jastrow.en_num)~ | Electron-nucleus parameters |
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| ~ee~ | ~float~ | ~(jastrow.ee_num)~ | Electron-electron parameters |
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| ~een~ | ~float~ | ~(jastrow.een_num)~ | Electron-electron-nucleus parameters |
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| ~en_nucleus~ | ~index~ | ~(jastrow.en_num)~ | Nucleus relative to the eN parameter |
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| ~een_nucleus~ | ~index~ | ~(jastrow.een_num)~ | Nucleus relative to the eeN parameter |
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| ~ee_scaling~ | ~float~ | | $\kappa$ value in CHAMP Jastrow for electron-electron distances |
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| ~en_scaling~ | ~float~ | ~(nucleus.num)~ | $\kappa$ value in CHAMP Jastrow for electron-nucleus distances |
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#+CALL: json(data=jastrow, title="jastrow")
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