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| subroutine, public | prg_response_mod::prg_parse_response (RespData, filename) |
| | The parser for the calculation of the DM response. More...
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| subroutine, public | prg_response_mod::prg_compute_dipole (charges, coordinate, dipoleMoment, factor, verbose) |
| | To compute the dipole moment of the system. The units of the dipole moment are determined by the units of the coordinates and charges that are given. More...
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| subroutine, public | prg_response_mod::prg_write_dipole_tcl (dipoleMoment, file, factor, verbose) |
| | To visualize a dipole moment using VMD. This will prg_generate a .tcl script that could be run using VMD To visualize with VMD: $ vmd -e dipole.tcl. More...
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| subroutine, public | prg_response_mod::prg_compute_polarizability (rsp_bml, prt_bml, polarizability, factor, verbose) |
| | To compute the polarizability of the system. The units of the directional polarizability are determined by the units of the perturbation and Hamiltonian. This equation can be found in [5] equation 4a. Note that in equation 4a of the reference there is a 2 that account for the double occupancy which is not present in this case cause the density matrix construction is done by taking the occupancy into account. More...
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| subroutine, public | prg_response_mod::prg_pert_from_file (prt_bml, norb) |
| | Read perturbation from file. More...
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| subroutine, public | prg_response_mod::prg_compute_response_rs (ham_bml, prt_bml, rsp_bml, lambda, bndfil, threshold, verbose) |
| | Computes the first order response density matrix using Rayleigh Schrodinger Perturbation theory The transformation hereby performed are: More...
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| subroutine, public | prg_response_mod::prg_compute_response_fd (ham_bml, prt_bml, rsp_bml, prg_delta, bndfil, threshold, verbose) |
| | Computes the first order response density matrix using finite differences. The transformation hereby performed are: More...
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| subroutine, public | prg_response_mod::prg_pert_constant_field (field, intensity, coordinate, lambda, prt_bml, threshold, spindex, norbi, verbose, over_bml) |
| | Apply a constant field perturbation through the dipole moment operator ( \( \hat{\mu} = e \hat{\textbf{r}} \)). In the matrix representation, this is: \( H^{(1)} = \lambda \frac{1}{2}(\,S \, e \textbf{r} \cdot \textbf{E} + \, e \textbf{r} \cdot \textbf{E}S) \). The symmetrization is done in order to preserve the Hermiticity of H. In this case the whole system will be affected by the field. In a latter version we will add the possibility of applying this field to a region of the system. In this implementation \( e= 1 \) and units can be transformed by using the parameter \( \lambda \). More...
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| subroutine, public | prg_response_mod::prg_pert_sin_pot (direction, lx, coordinate, lambda, prt_bml, threshold, spindex, norbi, verbose, over_bml) |
| | Apply a sinusoidal length dependent potential ( \( \sin(\tilde{\textbf{r}}_x) \)) where \( \textbf{r}_x \) is the x coordinate. The Hamiltonian gets modified as follows: \( H^{(1)} = \frac{1}{2}\lambda (S \sin(\tilde{\textbf{r}}_x) + \sin(\tilde{\textbf{r}}_x) S) \). \( \tilde{\textbf{r}}_x = 2\pi(\textbf{r}/l_x) - \pi \). The symmetrization is done in order to preserve the Hermiticity of H. Units can be transformed by using the parameter \( \lambda \). More...
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| subroutine, public | prg_response_mod::prg_pert_cos_pot (direction, lx, coordinate, lambda, prt_bml, threshold, spindex, norbi, verbose, over_bml) |
| | Apply a cosine length dependent potential ( \( \cos(\tilde{\textbf{r}}_x) \)) where \( \textbf{r}_x \) is the x coordinate. The Hamiltonian gets modified as follows: \( H^{(1)} = \frac{1}{2}\lambda (S \sin(\tilde{\textbf{r}}_x) + \sin(\tilde{\textbf{r}}_x) S) \). \( \tilde{\textbf{r}}_x = 2\pi(\textbf{r}/l_x) - \pi \). The symmetrization is done in order to preserve the Hermiticity of H. Units can be transformed by using the parameter \( \lambda \). More...
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| subroutine, public | prg_response_mod::prg_compute_response_sp2 (ham_bml, prt_bml, rsp_bml, rho_bml, lambda, bndfil, minsp2iter, maxsp2iter, sp2conv, idemtol, threshold, verbose) |
| | Finds the first order response matrix from a Hamiltonian matrix. More...
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| subroutine, public | prg_response_mod::prg_project_response (rsp_bml, over_bml, spindex, norbi, coordinates, rspfunc, verbose) |
| | Project the response onto atomic positions. First order response to the perturbation ( \( \rho^{(1)} \)) projected onto the atomic position. Basically: \( rsp(i) = \sum_{\alpha \in i}\rho^{(1)}_{\alpha \alpha} \), where orbital \( \alpha \) belong to atom \( i \). More...
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| subroutine, public | prg_response_mod::prg_canon_response_vector (P1_bml, H1_bml, Nocc, beta, evals, mu0, m, thresh, HDIM) |
| | First-order Canonical Density Matrix Perturbation Theory. More...
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| subroutine, public | prg_response_mod::prg_canon_response (P1_bml, H1_bml, Nocc, beta, evals, mu0, m, HDIM) |
| | First-order Canonical Density Matrix Perturbation Theory. More...
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| subroutine, public | prg_response_mod::prg_canon_response_orig (P1_bml, H1_bml, Nocc, beta, evals, mu0, m, thresh, HDIM) |
| | First-order Canonical Density Matrix Perturbation Theory. More...
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| subroutine, public | prg_response_mod::prg_canon_response_p1_dpdmu (P1_bml, dPdMu, H1_bml, Norbs, beta, Q_bml, evals, mu0, m, HDIM) |
| | First-order Canonical Density Matrix Perturbation Theory. More...
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1.9.1