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| subroutine, public | prg_implicit_fermi_mod::prg_implicit_fermi_save_inverse (Inv_bml, h_bml, p_bml, nsteps, nocc, mu, beta, occErrLimit, threshold, tol, SCF_IT, occiter, totns) |
| | Recursive Implicit Fermi Dirac for finite temperature. More...
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| subroutine, public | prg_implicit_fermi_mod::prg_implicit_fermi (h_bml, p_bml, nsteps, k, nocc, mu, beta, method, osteps, occErrLimit, threshold, tol) |
| | Recursive Implicit Fermi Dirac for finite temperature. More...
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| subroutine, public | prg_implicit_fermi_mod::prg_implicit_fermi_zero (h_bml, p_bml, nsteps, mu, method, threshold, tol) |
| | Recursive Implicit Fermi Dirac for zero temperature. More...
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| subroutine, public | prg_implicit_fermi_mod::prg_implicit_fermi_first_order_response (H0_bml, H1_bml, P0_bml, P1_bml, Inv_bml, nsteps, mu0, beta, nocc, threshold) |
| | Calculate first order density matrix response to perturbations using Implicit Fermi Dirac. More...
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| subroutine, public | prg_implicit_fermi_mod::prg_implicit_fermi_response (H0_bml, H1_bml, H2_bml, H3_bml, P0_bml, P1_bml, P2_bml, P3_bml, nsteps, mu0, mu, beta, nocc, occ_tol, lin_tol, order, threshold) |
| | Calculate density matrix response to perturbations using Implicit Fermi Dirac. More...
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| subroutine, public | prg_implicit_fermi_mod::prg_finite_diff (H0_bml, H_list, mu0, mu_list, beta, order, lambda, h, threshold) |
| | Calculate density matrix response from perturbations in the Hamiltonian. More...
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| subroutine | prg_implicit_fermi_mod::prg_setup_linsys (p_bml, A_bml, b_bml, p2_bml, y_bml, aux_bml, aux1_bml, k, threshold) |
| | Set up linear system for Implicit Fermi Dirac. More...
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| subroutine | prg_implicit_fermi_mod::prg_newtonschulz (a_bml, ai_bml, r_bml, tmp_bml, d_bml, I_bml, tol, threshold, num_iter) |
| | Find the inverse of the matrix A with Newton-Schulz iteration. More...
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| subroutine | prg_implicit_fermi_mod::prg_pcg (A_bml, p_bml, p2_bml, d_bml, wtmp_bml, cg_tol, threshold) |
| | Solve the system AX = B with conjugate gradient. More...
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| subroutine | prg_implicit_fermi_mod::prg_conjgrad (A_bml, p_bml, p2_bml, tmp_bml, d_bml, w_bml, cg_tol, threshold) |
| | Solve the system AX = B with conjugate gradient. More...
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| subroutine | prg_implicit_fermi_mod::prg_get_density_matrix (ham_bml, p_bml, beta, mu, threshold) |
| | Calculate the density matrix with diagonalization. More...
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| subroutine, public | prg_implicit_fermi_mod::prg_test_density_matrix (ham_bml, p_bml, beta, mu, nocc, osteps, occErrLimit, threshold) |
| | Calculate the density matrix with diagonalization and converge chemical. More...
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| real(dp) function | prg_implicit_fermi_mod::fermi (e, mu, beta) |
| | Gives the Fermi distribution value for energy e. More...
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| |
1.9.1