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| subroutine, public | prg_densitymatrix_mod::prg_build_density_t0 (ham_bml, rho_bml, threshold, bndfil, eigenvalues_out) |
| | Builds the density matrix from \( H_0 \) for zero electronic temperature. \( \rho = C \Theta(\mu I - \epsilon) C^{\dagger} \) Where, \( C \) is the matrix eigenvector and \( \epsilon \) is the matrix eigenvalue. \( \Theta() \) is the Heaviside function. More...
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| subroutine, public | prg_densitymatrix_mod::prg_build_density_t (ham_bml, rho_bml, threshold, bndfil, kbt, ef, eigenvalues_out) |
| | Builds the density matrix from \( H_0 \) for electronic temperature T. \( \rho = C f(\mu I - \epsilon) C^{\dagger} \) Where, \( C \) is the matrix eigenvector and \( \epsilon \) is the matrix eigenvalue. \( f \) is the Fermi function. More...
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| subroutine, public | prg_densitymatrix_mod::prg_build_density_t_fulldata (ham_bml, rho_bml, threshold, bndfil, kbt, ef, eigenvalues_out, evects_bml, fvals) |
| | Builds the density matrix from \( H_0 \) for electronic temperature T. \( \rho = C f(\mu I - \epsilon) C^{\dagger} \) Where, \( C \) is the matrix eigenvector and \( \epsilon \) is the matrix eigenvalue. \( f \) is the Fermi function. More...
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| subroutine, public | prg_densitymatrix_mod::prg_build_density_t_ed (ham_bml, rho_bml, evects_bml, threshold, bndfil, kbt, ef, evals, dvals, hindex, llsize, verbose) |
| | Builds the density matrix from \( H_0 \) for electronic temperature T. \( \rho = C f(\mu I - \epsilon) C^{\dagger} \) Where, \( C \) is the matrix eigenvector and \( \epsilon \) is the matrix eigenvalue. \( f \) is the Fermi function. More...
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| subroutine, public | prg_densitymatrix_mod::prg_get_evalsdvalsevects (ham_bml, threshold, hindex, llsize, evals, dvals, evects_bml, verbose) |
| | Gets the eigenvalues and eigenvectors and the core contribution to each eigenvalue (dvals) . More...
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| subroutine, public | prg_densitymatrix_mod::prg_build_density_fromevalsandevects (evects_bml, evals, rho_bml, threshold, bndfil, kbt, ef, verbose) |
| | Builds the density matrix from the evects and evals for electronic temperature T. More...
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| subroutine, public | prg_densitymatrix_mod::prg_build_density_t_fermi (ham_bml, rho_bml, threshold, kbt, ef, verbose, drho) |
| | Builds the density matrix from \( H_0 \) for electronic temperature T. \( \rho = C f(\mu I - \epsilon) C^{\dagger} \) Where, \( C \) is the matrix eigenvector and \( \epsilon \) is the matrix eigenvalue. \( f \) is the Fermi function. In this routine the Fermi level is passed as an argument. More...
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| subroutine, public | prg_densitymatrix_mod::prg_build_atomic_density (rhoat_bml, numel, hindex, spindex, norb, bml_type) |
| | Builds the atomic density matrix. \( \rho_{ii} = mathcal{Z}_{ii} \) Where, \( mathcal{Z}_{ii} \) is the number of electrons for orbital i. More...
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| subroutine, public | prg_densitymatrix_mod::prg_get_flevel (eigenvalues, kbt, bndfil, tol, Ef, err) |
| | Routine to compute the Fermi level given a set of eigenvalues and a temperature. It applies the Bisection method over the function: \( g(\mu) = \sum_k 2 f(\epsilon_k - \mu) - N = 0 \) Where \( f(\epsilon_k - \mu) = \frac{1}{1+\exp{(\epsilon_k - \mu)/(k_bT)}}\). More...
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| subroutine, public | prg_densitymatrix_mod::prg_get_flevel_nt (eigenvalues, kbt, bndfil, tol, ef, err, verbose) |
| | Routine to compute the Fermi level given a set of eigenvalues and a temperature. It applies the Newton-Raphson method over the function: \( g(\mu) = \sum_k 2 f(\epsilon_k - \mu) - N = 0 \) Where \( f(\epsilon_k - \mu) = \frac{1}{1+\exp{(\epsilon_k - \mu)/(k_bT)}}\). More...
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| subroutine, public | prg_densitymatrix_mod::prg_get_eigenvalues (ham_bml, eigenvalues, verbose) |
| | Gets the eigenvalues of the Orthogonalized Hamiltonian. More...
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| subroutine, public | prg_densitymatrix_mod::prg_check_idempotency (mat_bml, threshold, idempotency) |
| | To check the idempotency error of a matrix. This is calculated as the Frobenius norm of \( (A - A^2) \). More...
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| real(dp) function | prg_densitymatrix_mod::fermi (e, ef, kbt) |
| | Gives the Fermi distribution value for energy e. More...
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| real(dp) function | prg_densitymatrix_mod::dfermi (e, ef, kbt) |
| | Gives the gradient of Fermi distribution w.r.t. ef. More...
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| subroutine, public | prg_densitymatrix_mod::prg_toeigenspace (mat_bml, matEig_bml, evects_bml, threshold, verbose) |
| | Change an operator into the eigenspace representation. More...
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| subroutine, public | prg_densitymatrix_mod::prg_tocanonicalspace (mat_bml, matCan_bml, evects_bml, threshold, verbose) |
| | Change an operator into the eigenspace representation. More...
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| subroutine, public | prg_densitymatrix_mod::canon_dm_prt (P1, H1, Nocc, T, Q, e, mu0, m, HDIM) |
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| subroutine | prg_densitymatrix_mod::eig (A, Q, ee, TYPE, HDIM) |
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1.9.1