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| subroutine, public | pcm_oct_m::pcm_init (pcm, namespace, space, ions, grid, qtot, val_charge, external_potentials_present, kick_present) |
| | Initializes the PCM calculation: reads the VdW molecular cavity and generates the PCM response matrix. More...
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| subroutine, public | pcm_oct_m::pcm_calc_pot_rs (pcm, mesh, psolver, ions, v_h, v_ext, kick, time_present, kick_time) |
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| subroutine, public | pcm_oct_m::pcm_v_cav_li (v_cav, v_mesh, pcm, mesh) |
| | Calculates the Hartree/external/kick potential at the tessera representative points by doing a 3D linear interpolation. More...
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| subroutine, public | pcm_oct_m::pcm_v_nuclei_cav (v_n_cav, ions, tess, n_tess) |
| | Calculates the classical electrostatic potential geneated by the nuclei at the tesserae. \( v_{n_cav(ik)} = \sum_{I=1}^{natoms} Z_val / |s_{ik} - R_I| \). More...
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| subroutine, public | pcm_oct_m::pcm_elect_energy (ions, pcm, E_int_ee, E_int_en, E_int_ne, E_int_nn, E_int_e_ext, E_int_n_ext) |
| | Calculates the solute-solvent electrostatic interaction energy \( E_M-solv = \sum_{ik=1}^n_tess { [VHartree(ik) + Vnuclei(ik)]*[q_e(ik) + q_n(ik)] } \) \( (if external potential) + q_ext(ik) \). More...
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| subroutine, public | pcm_oct_m::pcm_charges (q_pcm, q_pcm_tot, v_cav, pcm_mat, n_tess, qtot_nominal, epsilon, renorm_charges, q_tot_tol, deltaQ) |
| | Calculates the polarization charges at each tessera by using the response matrix 'pcm_mat', provided the value of the molecular electrostatic potential at the tesserae: \( q_pcm(ia) = \sum_{ib}^{n_tess} pcm_mat(ia,ib)*v_cav(ib) \). More...
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| logical function | pcm_oct_m::pcm_nn_in_mesh (pcm, mesh) |
| | Check wether the nearest neighbor requested are in the mesh or not. More...
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| subroutine | pcm_oct_m::pcm_poisson_sanity_check (pcm, mesh) |
| | Check that all the required nearest neighbors are prensent in the mesh. More...
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| subroutine, public | pcm_oct_m::pcm_charge_density (pcm, q_pcm, q_pcm_tot, mesh, rho) |
| | Generates the polarization charge density smearing the charge with a gaussian distribution on the mesh nearest neighboring points of each tessera. More...
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| subroutine, public | pcm_oct_m::pcm_pot_rs (pcm, v_pcm, q_pcm, rho, mesh, psolver) |
| | Generates the potential 'v_pcm' in real-space. More...
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| subroutine | pcm_oct_m::pcm_pot_rs_poisson (namespace, v_pcm, psolver, rho) |
| | Generates the potential 'v_pcm' in real-space solving the poisson equation for rho. More...
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| subroutine | pcm_oct_m::pcm_pot_rs_direct (v_pcm, q_pcm, tess, n_tess, mesh, width_factor) |
| | Generates the potential 'v_pcm' in real-space by direct sum. More...
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| subroutine | pcm_oct_m::pcm_matrix (eps, tess, n_tess, pcm_mat, localf) |
| | Generates the PCM response matrix. J. Tomassi et al. Chem. Rev. 105, 2999 (2005). More...
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| subroutine | pcm_oct_m::s_i_matrix (n_tess, tess) |
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| subroutine | pcm_oct_m::d_i_matrix (n_tess, tess) |
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| real(real64) function | pcm_oct_m::s_mat_elem_i (tessi, tessj) |
| | electrostatic Green function in vacuo: \( G_I(r,r^\prime) = 1 / | r - r^\prime | \) More...
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| real(real64) function | pcm_oct_m::d_mat_elem_i (tessi, tessj) |
| | Gradient of the Green function in vacuo \( GRAD[G_I(r,r^\prime)] \). More...
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| subroutine | pcm_oct_m::cav_gen (tess_sphere, tess_min_distance, nesf, sfe, nts, cts, unit_pcminfo) |
| | It builds the solute cavity surface and calculates the vertices, representative points and areas of the tesserae by using the Gauss-Bonnet theorem. More...
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| subroutine | pcm_oct_m::subtessera (sfe, ns, nesf, nv, pts, ccc, pp, pp1, area) |
| | find the uncovered region for each tessera and computes the area, the representative point (pp) and the unitary normal vector (pp1) More...
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| subroutine | pcm_oct_m::inter (sfe, p1, p2, p3, p4, ns, ia) |
| | Finds the point 'p4', on the arc 'p1'-'p2' developed from 'p3', which is on the surface of sphere 'ns'. p4 is a linear combination of p1 and p2 with the 'alpha' parameter optimized iteratively. More...
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| subroutine | pcm_oct_m::gaubon (sfe, nv, ns, pts, ccc, pp, pp1, area, intsph) |
| | Use the Gauss-Bonnet theorem to calculate the area of the tessera with vertices 'pts(3,nv)'. Area = \( R^2 [ 2pi + S(Phi(N)cosT(N)) - S(Beta(N)) ] \) Phi(n): length of the arc in radians of the side 'n'. T(n): azimuthal angle for the side 'n' Beta(n): external angle respect to vertex 'n'. More...
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| subroutine | pcm_oct_m::vecp (p1, p2, p3, dnorm) |
| | calculates the vectorial product p3 = p1 x p2 More...
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| subroutine, public | pcm_oct_m::pcm_end (pcm) |
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| logical function, public | pcm_oct_m::pcm_update (this) |
| | Update pcm potential. More...
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| real(real64) function, public | pcm_oct_m::pcm_get_vdw_radius (species, pcm_vdw_type, namespace) |
| | get the vdw radius More...
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| subroutine, public | pcm_oct_m::pcm_dipole (mu_pcm, q_pcm, tess, n_tess) |
| | Computes the dipole moment mu_pcm due to a distribution of charges q_pcm. More...
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| subroutine, public | pcm_oct_m::pcm_field (e_pcm, q_pcm, ref_point, tess, n_tess) |
| | Computes the field e_pcm at the reference point ref_point due to a distribution of charges q_pcm. More...
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| subroutine, public | pcm_oct_m::pcm_eps (pcm, eps, omega) |
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| subroutine, public | pcm_oct_m::pcm_min_input_parsing_for_spectrum (pcm, namespace) |
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| subroutine | pcm_oct_m::pcm_eps_deb (eps, deb, omega) |
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| subroutine | pcm_oct_m::pcm_eps_drl (eps, drl, omega) |
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| integer, parameter | pcm_oct_m::pcm_dim_space = 3 |
| | The resulting cavity is discretized by a set of tesserae defined in 3d. More...
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| real(real64), dimension(:,:), allocatable | pcm_oct_m::s_mat_act |
| | S_I matrix. More...
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| real(real64), dimension(:,:), allocatable | pcm_oct_m::d_mat_act |
| | D_I matrix. More...
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| real(real64), dimension(:,:), allocatable | pcm_oct_m::sigma |
| | S_E matrix. More...
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| real(real64), dimension(:,:), allocatable | pcm_oct_m::delta |
| | D_E matrix in JCP 139, 024105 (2013). More...
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| logical | pcm_oct_m::gamess_benchmark |
| | Decide to output pcm_matrix in a GAMESS format. More...
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| real(real64), dimension(:,:), allocatable | pcm_oct_m::mat_gamess |
| | PCM matrix formatted to be inputed to GAMESS. More...
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| integer, parameter, public | pcm_oct_m::pcm_td_eq = 0 |
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| integer, parameter, public | pcm_oct_m::pcm_td_neq = 1 |
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| integer, parameter, public | pcm_oct_m::pcm_td_eom = 2 |
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| integer, parameter, public | pcm_oct_m::pcm_calc_direct = 1 |
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| integer, parameter, public | pcm_oct_m::pcm_calc_poisson = 2 |
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| integer, parameter | pcm_oct_m::pcm_vdw_optimized = 1 |
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| integer, parameter | pcm_oct_m::pcm_vdw_species = 2 |
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| integer, parameter | pcm_oct_m::n_tess_sphere = 60 |
| | minimum number of tesserae per sphere More...
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1.9.4