| /dports/science/lammps/lammps-stable_29Sep2021/doc/src/ |
| H A D | pair_dielectric.rst | 1 .. index:: pair_style coul/cut/dielectric
2 .. index:: pair_style coul/long/dielectric
3 .. index:: pair_style lj/cut/coul/cut/dielectric
6 .. index:: pair_style lj/cut/coul/long/dielectric
11 pair_style coul/cut/dielectric command
14 pair_style coul/long/dielectric command
17 pair_style lj/cut/coul/cut/dielectric command
43 …le = *lj/cut/coul/cut/dielectric* or *lj/cut/coul/long/dielectric* or *lj/cut/coul/msm/dielectric*…
51 pair_style coul/cut/dielectric 10.0
83 The styles lj/cut/coul/long/dielectric, lj/cut/coul/msm/dielectric, and
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| H A D | dielectric.rst | 1 .. index:: dielectric
3 dielectric command
11 dielectric value
13 * value = dielectric constant
20 dielectric 2.0
25 Set the dielectric constant for Coulombic interactions (pairwise and
47 dielectric 1.0
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/pw/ |
| H A D | dielectric_methods.F | 81 ALLOCATE (dielectric)
82 NULLIFY (dielectric%eps)
140 eps0 = dielectric%params%eps0
178 CALL dielectric_constant_sccs(rho_elec_rs, dielectric%eps, dielectric%deps_drho, &
241 dielectric%dln_eps(idir)%pw%cr3d = deps(idir)%pw%cr3d/dielectric%eps%cr3d
249 dielectric%dln_eps(i)%pw%cr3d = deps(i)%pw%cr3d/dielectric%eps%cr3d
270 dielectric%params%times_called = dielectric%params%times_called + 1
378 CALL dielectric_constant_sccs(rho_elec_rs_xpndd, dielectric%eps, dielectric%deps_drho, &
441 dielectric%dln_eps(idir)%pw%cr3d = deps(idir)%pw%cr3d/dielectric%eps%cr3d
449 dielectric%dln_eps(i)%pw%cr3d = deps(i)%pw%cr3d/dielectric%eps%cr3d
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| H A D | dielectric_types.F | 82 SUBROUTINE dielectric_release(dielectric, pw_pool) argument
83 TYPE(dielectric_type), POINTER :: dielectric local
93 IF (ASSOCIATED(dielectric)) THEN
97 CALL pw_pool_give_back_pw(pw_pool, dielectric%eps, &
99 CALL pw_pool_give_back_pw(pw_pool, dielectric%deps_drho, &
102 CALL pw_pool_give_back_pw(pw_pool, dielectric%dln_eps(i)%pw, &
106 CALL pw_release(dielectric%eps)
107 CALL pw_release(dielectric%deps_drho)
109 CALL pw_release(dielectric%dln_eps(i)%pw)
112 CALL dielectric_parameters_dealloc(dielectric%params)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/pw/ |
| H A D | dielectric_methods.F | 81 ALLOCATE (dielectric)
82 NULLIFY (dielectric%eps)
140 eps0 = dielectric%params%eps0
178 CALL dielectric_constant_sccs(rho_elec_rs, dielectric%eps, dielectric%deps_drho, &
241 dielectric%dln_eps(idir)%pw%cr3d = deps(idir)%pw%cr3d/dielectric%eps%cr3d
249 dielectric%dln_eps(i)%pw%cr3d = deps(i)%pw%cr3d/dielectric%eps%cr3d
270 dielectric%params%times_called = dielectric%params%times_called + 1
378 CALL dielectric_constant_sccs(rho_elec_rs_xpndd, dielectric%eps, dielectric%deps_drho, &
441 dielectric%dln_eps(idir)%pw%cr3d = deps(idir)%pw%cr3d/dielectric%eps%cr3d
449 dielectric%dln_eps(i)%pw%cr3d = deps(i)%pw%cr3d/dielectric%eps%cr3d
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| H A D | dielectric_types.F | 82 SUBROUTINE dielectric_release(dielectric, pw_pool) argument
83 TYPE(dielectric_type), POINTER :: dielectric local
93 IF (ASSOCIATED(dielectric)) THEN
97 CALL pw_pool_give_back_pw(pw_pool, dielectric%eps, &
99 CALL pw_pool_give_back_pw(pw_pool, dielectric%deps_drho, &
102 CALL pw_pool_give_back_pw(pw_pool, dielectric%dln_eps(i)%pw, &
106 CALL pw_release(dielectric%eps)
107 CALL pw_release(dielectric%deps_drho)
109 CALL pw_release(dielectric%dln_eps(i)%pw)
112 CALL dielectric_parameters_dealloc(dielectric%params)
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| /dports/science/py-phonopy/phonopy-2.11.0/c/ |
| H A D | derivative_dynmat.c | 118 dielectric, in ddm_get_derivative_dynmat_at_q()
286 c = get_C(q_cart, dielectric); in get_derivative_nac()
360 return (2 * q[0] * dielectric[0] + in get_dC()
361 q[1] * (dielectric[1] + dielectric[3]) + in get_dC()
362 q[2] * (dielectric[2] + dielectric[6])); in get_dC()
365 return (2 * q[1] * dielectric[4] + in get_dC()
366 q[2] * (dielectric[5] + dielectric[7]) + in get_dC()
367 q[0] * (dielectric[1] + dielectric[3])); in get_dC()
370 return (2 * q[2] * dielectric[8] + in get_dC()
371 q[0] * (dielectric[2] + dielectric[6]) + in get_dC()
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| /dports/science/phonopy/phonopy-2.11.0/c/ |
| H A D | derivative_dynmat.c | 118 dielectric, in ddm_get_derivative_dynmat_at_q()
286 c = get_C(q_cart, dielectric); in get_derivative_nac()
360 return (2 * q[0] * dielectric[0] + in get_dC()
361 q[1] * (dielectric[1] + dielectric[3]) + in get_dC()
362 q[2] * (dielectric[2] + dielectric[6])); in get_dC()
365 return (2 * q[1] * dielectric[4] + in get_dC()
366 q[2] * (dielectric[5] + dielectric[7]) + in get_dC()
367 q[0] * (dielectric[1] + dielectric[3])); in get_dC()
370 return (2 * q[2] * dielectric[8] + in get_dC()
371 q[0] * (dielectric[2] + dielectric[6]) + in get_dC()
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/simple_ip/ |
| H A D | make.depend | 6 dielectric.o : ../../Modules/constants.o
7 dielectric.o : ../../Modules/io_global.o
8 dielectric.o : ../../Modules/kind.o
9 dielectric.o : ../../Modules/mp_world.o
10 dielectric.o : ../../UtilXlib/mp.o
11 dielectric.o : input_simple_ip.o
12 dielectric.o : simple_ip_objects.o
13 dielectric.o : tetra_mod1.o
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| /dports/science/py-phono3py/phono3py-1.22.3/c/ |
| H A D | phonon.c | 105 PHPYCONST double dielectric[3][3],
144 PHPYCONST double dielectric[3][3],
212 dielectric, in phn_get_phonons_at_gridpoints()
278 dielectric, in phn_get_gonze_phonons_at_gridpoints()
361 dielectric, in get_undone_phonons()
444 dielectric, in get_gonze_undone_phonons()
508 dielectric, in get_phonons()
586 dielectric, in get_gonze_phonons()
630 PHPYCONST double dielectric[3][3], in get_dynamical_matrix()
647 dielectric, in get_dynamical_matrix()
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/FKBP/1d7i-dss/UHBD/ |
| H A D | bindf.inp | 27 pdie 2.00 ! internal dielectric=2
28 sdie 78.00 ! solvent dielectric=78
50 pdie 2.00 ! internal dielectric=2
51 sdie 78.00 ! solvent dielectric=78
78 pdie 2.00 ! internal dielectric=2
102 pdie 2.00 ! internal dielectric=2
129 pdie 2.00 ! internal dielectric=2
130 sdie 78.00 ! solvent dielectric=78
151 pdie 2.00 ! internal dielectric=2
176 pdie 2.00 ! internal dielectric=2
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/FKBP/1d7h-dmso/UHBD/ |
| H A D | bindf.inp | 27 pdie 2.00 ! internal dielectric=2
28 sdie 78.00 ! solvent dielectric=78
50 pdie 2.00 ! internal dielectric=2
51 sdie 78.00 ! solvent dielectric=78
78 pdie 2.00 ! internal dielectric=2
102 pdie 2.00 ! internal dielectric=2
129 pdie 2.00 ! internal dielectric=2
130 sdie 78.00 ! solvent dielectric=78
151 pdie 2.00 ! internal dielectric=2
176 pdie 2.00 ! internal dielectric=2
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| /dports/cad/atlc/atlc-4.6.1/docs/html-docs/jpgs/ |
| H A D | Makefile.am | 51 multi-dielectric.E.jpg \
52 multi-dielectric.Er.jpg \
53 multi-dielectric.Ex.jpg \
54 multi-dielectric.Ey.jpg \
55 multi-dielectric.U.jpg \
56 multi-dielectric.V.jpg \
57 multi-dielectric.jpg \
153 multi-dielectric.E.jpg \
157 multi-dielectric.U.jpg \
158 multi-dielectric.V.jpg \
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/solvation/ |
| H A D | test_swap_atoms.py | 45 dielectric=LinearDielectric(epsinf=epsinf),
51 eps_gradeps = calc.hamiltonian.dielectric.eps_gradeps
60 assert calc.hamiltonian.dielectric.eps_gradeps is not eps_gradeps
61 eps_gradeps = calc.hamiltonian.dielectric.eps_gradeps
67 assert calc.hamiltonian.dielectric.eps_gradeps is eps_gradeps
68 eps_gradeps = calc.hamiltonian.dielectric.eps_gradeps
77 assert calc.hamiltonian.dielectric.eps_gradeps is not eps_gradeps
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| /dports/science/fastcap/fastcap-2.0wr/examples/ |
| H A D | 1x1bus.lst | 2 * 1x1 bus crossing problem with dielectric on lower conductors
7 * conductor to dielectric interfaces
10 * dielectric tops and bottoms
15 * dielectric sides
18 * dielectric faces
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/hca-bind/UHBD/ |
| H A D | bindf-nmap.inp | 29 pdie 2.00 ! internal dielectric=2
30 sdie 78.00 ! solvent dielectric=78
53 pdie 2.00 ! internal dielectric=2
54 sdie 78.00 ! solvent dielectric=78
82 pdie 2.00 ! internal dielectric=2
107 pdie 2.00 ! internal dielectric=2
135 pdie 2.00 ! internal dielectric=2
136 sdie 78.00 ! solvent dielectric=78
158 pdie 2.00 ! internal dielectric=2
184 pdie 2.00 ! internal dielectric=2
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| H A D | bindf.inp | 29 pdie 2.00 ! internal dielectric=2
30 sdie 78.00 ! solvent dielectric=78
52 pdie 2.00 ! internal dielectric=2
53 sdie 78.00 ! solvent dielectric=78
80 pdie 2.00 ! internal dielectric=2
104 pdie 2.00 ! internal dielectric=2
131 pdie 2.00 ! internal dielectric=2
132 sdie 78.00 ! solvent dielectric=78
153 pdie 2.00 ! internal dielectric=2
178 pdie 2.00 ! internal dielectric=2
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/doc/examples/ |
| H A D | binding-energies.rst | 15 …dielectric environment (where interactions are described by Coulomb's law) to an inhomogeneous die…
59 …ic interactions between all atoms in the molecule (or complex) for a particular uniform dielectric.
60 …he solvation energies described above, we need to make sure consistent dielectric constants are us…
61 In particular, Coulombic interactions should be calculated using the same uniform dielectric consta…
62 …dielectric of to an inhomogeneous medium with internal dielectric :math:`\epsilon_u` and external…
64 …lomb` program calculates Coulombic energies for a vacuum dielectric (e.g., a uniform dielectric of…
65 If the reference dielectric is :math:`\epsilon_u`, then all energies returned by :file:`tools/manip…
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/solvation/ |
| H A D | hamiltonian.py | 19 cavity, dielectric, interactions, argument
32 self.dielectric = dielectric
35 dielectric.set_grid_descriptor(finegd)
40 psolver.set_dielectric(self.dielectric)
58 components = [self.cavity, self.dielectric] + self.interactions
67 ('Dielectric', self.dielectric),
84 self.dielectric.allocate()
99 self.dielectric.update(self.cavity)
149 del_eps_del_g_g = self.dielectric.del_eps_del_g_g
179 del_eps_del_g_g = self.dielectric.del_eps_del_g_g
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/doc/apbs/input/elec/ |
| H A D | srfm.rst | 6 Specify the model used to construct the dielectric and ion-accessibility coefficients.
16 The dielectric coefficient is defined based on a molecular surface definition.
19 This free volume is assigned bulk solvent dielectric values.
20 The complement of this space is assigned biomolecular dielectric values.
29 The dielectric and ion-accessibility coefficients are defined as for mol (see above).
33 …The dielectric and ion-accessibility coefficients are defined by a cubic-spline surface as describ…
34 The width of the dielectric interface is controlled by the :ref:`swin` parameter.
40 The dielectric and ion-accessibility coefficients are defined by a 7th order polynomial.
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/examples/example04/ |
| H A D | README | 13 ag.eps_inter_im.dat --> Imaginary part of the interband contribution to the dielectric fu…
14 ag.eps_inter_re.dat --> Real part of the interband contribution to the dielectric functio…
15 ag.eps_tot_im.dat --> Imaginary part of the full dielectric function (interband+intraba…
16 ag.eps_tot_re.dat --> Real part of the full dielectric function (interband+intraband) c…
18 ag.optical_constants.dat --> Real and imaginary part of the full dielectric function, refracti…
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| /dports/science/elk/elk-7.2.42/examples/BSE/LiF/ |
| H A D | elk.in | 3 ! excitonic peak, which is absent in the usual RPA dielectric function.
8 121 ! compute RPA dielectric function with no local field contributions
9 180 ! generate RPA dielectric function with local field contributions
12 187 ! generate BSE dielectric function
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/doc/apbs/ |
| H A D | errors.rst | 13 Linear dielectric response
16 The Poisson-Boltzmann equation models the solvent as a dielectric continuum that responds linearly …
17 …ry strong fields can induce unrealistically strong polarization in the dielectric media representi…
22 Local dielectric response
25 The Poisson-Boltzmann equation models the solvent as a dielectric continuum that also responds loca…
32 Ambiguity of dielectric interfaces and coefficient values
35 …s of linear and local dielectric response in real molecular systems leads to serious ambiguity in …
37 In general, continuum models assume a constant low-dielectric value inside the solute and the bulk …
38 …lacement of the dielectric interface (usually determined by solute atomic radii) and the specific …
39 In general, errors arising from this assumption can be minimized by using internal dielectric value…
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| /dports/science/mpb/mpb-1.11.1/examples/ |
| H A D | check.ctl | 82 (set! geometry (list (make cylinder (material (make dielectric (epsilon 9.0)))
100 ; varying dielectric index (see also bragg-sine.ctl):
110 (make dielectric (index (+ 2 (cos (* 2 pi (vector3-x p)))))))
154 ; Square lattice of dielectric rods in air.
163 (make cylinder (material (make dielectric (epsilon 11.56)))
218 (make cylinder (material (make dielectric (epsilon 12)))
258 (set! default-material (make dielectric (epsilon 11.56)))
279 (define hi-all (make dielectric (epsilon 12)))
280 (define hi-x (make dielectric-anisotropic (epsilon-diag 12 1 1)))
281 (define hi-y (make dielectric-anisotropic (epsilon-diag 1 12 1)))
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| /dports/science/octopus/octopus-10.5/src/utils/ |
| H A D | dielectric_function.F90 | 44 CMPLX, allocatable :: dielectric(:, :), chi(:, :), invdielectric(:, :), fullmat(:, :)
211 SAFE_ALLOCATE(dielectric(1:space%dim, 1:energy_steps))
237 dielectric(1:space%dim, kk) = fullmat(1:space%dim, 1)
239 …chi(1:space%dim, kk) = (dielectric(1:space%dim, kk) - vecpot0(1:space%dim)/n0)*sb%rcell_volume/(M_…
272 …write(out_file, '(2e15.6)', advance='no') TOFLOAT(dielectric(idir, kk)), aimag(dielectric(idir, kk…
281 dielectric(1:3, kk) = (dielectric(1:3, kk) - M_ONE)/(CNST(4.0)*M_PI)
291 SAFE_DEALLOCATE_A(dielectric)
|