| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/utilities/ |
| H A D | test_ewald.py | 2 from gpaw.utilities.ewald import Ewald
21 ewald = Ewald(cell)
22 e = ewald.get_electrostatic_potential(r, basis, charges,
39 ewald = Ewald(cell)
54 ewald = Ewald(cell)
57 a_this = -e * ewald.get_wigner_seitz_radius(1)
68 ewald = Ewald(cell)
85 ewald = Ewald(cell)
99 ewald = Ewald(cell)
113 ewald = Ewald(cell)
[all …]
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| /dports/science/lammps/lammps-stable_29Sep2021/doc/src/ |
| H A D | Commands_kspace.rst | 25 * :doc:`ewald (o) <kspace_style>`
26 * :doc:`ewald/disp <kspace_style>`
27 * :doc:`ewald/disp/dipole <kspace_style>`
28 * :doc:`ewald/dipole <kspace_style>`
29 * :doc:`ewald/dipole/spin <kspace_style>`
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| H A D | kspace_style.rst | 1 .. index:: kspace_style ewald
2 .. index:: kspace_style ewald/dipole
3 .. index:: kspace_style ewald/dipole/spin
4 .. index:: kspace_style ewald/disp
5 .. index:: kspace_style ewald/disp/dipole
6 .. index:: kspace_style ewald/omp
48 *ewald* value = accuracy
54 *ewald/disp* value = accuracy
58 *ewald/omp* value = accuracy
339 * *ewald* = Ewald summation
[all …]
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/gto/test/ |
| H A D | test_cell.py | 118 self.assertAlmostEqual(cell.ewald(.05, 100), -0.468640671931, 9)
119 self.assertAlmostEqual(cell.ewald(0.1, 100), -0.468640671931, 9)
120 self.assertAlmostEqual(cell.ewald(0.2, 100), -0.468640671931, 9)
121 self.assertAlmostEqual(cell.ewald(1 , 100), -0.468640671931, 9)
143 self.assertAlmostEqual(cell.ewald(1, 20), -2.3711356723457615, 9)
144 self.assertAlmostEqual(cell.ewald(2, 10), -2.3711356723457615, 9)
159 self.assertAlmostEqual(cell.ewald(), 3898143.7149599474, 2)
172 self.assertAlmostEqual(cell.ewald(), 70.875156940393225, 7)
185 self.assertAlmostEqual(cell.ewald(), eref, 2)
197 self.assertAlmostEqual(cell.ewald(), -5.1194779101355596, 9)
[all …]
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| /dports/misc/parley/parley-21.12.3/ |
| H A D | AUTHORS | 4 ewald@ewald-arnold.de (preferred)
5 http://www.ewald-arnold.de
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/smd/test/spce/ |
| H A D | spce.out.ref | 150 ewald = ewald
159 ewald self : -734.182495
160 ewald reciprocal : 1.114522
161 ewald excluded : 719.864835
162 ewald real : -124.182812
169 ewald self : -734.182495
170 ewald reciprocal : 1.093642
171 ewald excluded : 719.864862
172 ewald real : -124.356424
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/smd/test/spce/ |
| H A D | spce.out.ref | 150 ewald = ewald
159 ewald self : -734.182495
160 ewald reciprocal : 1.114522
161 ewald excluded : 719.864835
162 ewald real : -124.182812
169 ewald self : -734.182495
170 ewald reciprocal : 1.093642
171 ewald excluded : 719.864862
172 ewald real : -124.356424
|
| /dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
| H A D | ewald.f90 | 57 REAL(DP) :: ewald local
175 ewald = 0.5d0 * e2 * (ewaldg + ewaldr)
176 IF ( do_comp_mt ) ewald = ewald + wg_corr_ewald( omega, ntyp, ngm, zv, strf )
178 CALL mp_sum( ewald, intra_bgrp_comm )
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| /dports/net/ulxmlrpcpp/ulxmlrpcpp-1.7.5/ulxmlrpcpp/docs/api/ |
| H A D | Makefile.am | 10 …-scp -v html/*.html ewald-arnold@ulxmlrpcpp.sourceforge.net:/home/groups/u/ul/ulxmlrpcpp/htdocs/a…
11 …-scp -v html/*.png ewald-arnold@ulxmlrpcpp.sourceforge.net:/home/groups/u/ul/ulxmlrpcpp/htdocs/a…
12 …-scp -v html/*.gif ewald-arnold@ulxmlrpcpp.sourceforge.net:/home/groups/u/ul/ulxmlrpcpp/htdocs/a…
13 …-scp -v html/*.css ewald-arnold@ulxmlrpcpp.sourceforge.net:/home/groups/u/ul/ulxmlrpcpp/htdocs/a…
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/smd/test/energy/ |
| H A D | log | 151 ewald = ewald
180 ewald self : -734.182495
181 ewald reciprocal : 1.114522
182 ewald excluded : 719.864835
183 ewald real : -124.182812
277 ewald self : -734.182495
278 ewald reciprocal : 1.114522
279 ewald excluded : 719.864835
280 ewald real : -124.182812
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/smd/test/energy/ |
| H A D | log | 151 ewald = ewald
180 ewald self : -734.182495
181 ewald reciprocal : 1.114522
182 ewald excluded : 719.864835
183 ewald real : -124.182812
277 ewald self : -734.182495
278 ewald reciprocal : 1.114522
279 ewald excluded : 719.864835
280 ewald real : -124.182812
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| /dports/science/cp2k-data/cp2k-7.1.0/tests/SE/regtest/ |
| H A D | TEST_FILES_RESET | 378 ice-scp-ewald.inp
479 ice-scp-ewald.inp
495 ice-scp-ewald.inp
511 ice-scp-ewald.inp
535 ice-scp-ewald.inp
541 ice-scp-ewald.inp
600 ice-scp-ewald.inp
632 ice-scp-ewald.inp
656 ice-scp-ewald.inp
657 ice-scp-ewald.inp
[all …]
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| H A D | ice-ewald-nomol.inp | 1 ! ice-ewald-mol.inp and ice-ewald-nomol.inp should give the same energy
67 PROJECT ice-ewald-nomol
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| H A D | ice-ewald-r_cut.inp | 1 ! ice-ewald-mol.inp and ice-ewald-nomol.inp should give the same energy
68 PROJECT ice-ewald-r_cut
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| H A D | TEST_FILES | 50 # ewald with a molecular topology defined
51 ice-ewald-mol.inp 3 1.0E-14 -2502.02061965270150
52 ice-ewald-nomol.inp 3 1.0E-14 -2502.02061965270195
53 ice-ewald-r_cut.inp 3 1.0E-14 -2502.01852258319195
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| H A D | ice-ewald-mol.inp | 1 ! ice-ewald-mol.inp and ice-ewald-nomol.inp should give the same energy
67 PROJECT ice-ewald-mol
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/SE/regtest/ |
| H A D | ice-ewald-nomol.inp | 1 ! ice-ewald-mol.inp and ice-ewald-nomol.inp should give the same energy
67 PROJECT ice-ewald-nomol
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| H A D | ice-ewald-r_cut.inp | 1 ! ice-ewald-mol.inp and ice-ewald-nomol.inp should give the same energy
68 PROJECT ice-ewald-r_cut
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| H A D | TEST_FILES | 50 # ewald with a molecular topology defined
51 ice-ewald-mol.inp 3 1.0E-14 -2502.02061965270150
52 ice-ewald-nomol.inp 3 1.0E-14 -2502.02061965270195
53 ice-ewald-r_cut.inp 3 1.0E-14 -2502.01852258319195
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| H A D | ice-ewald-mol.inp | 1 ! ice-ewald-mol.inp and ice-ewald-nomol.inp should give the same energy
67 PROJECT ice-ewald-mol
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| /dports/science/tinker/tinker/example/ |
| H A D | meohbox.key | 7 ewald
8 ewald-cutoff 7.0
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| H A D | dmsobox.key | 5 ewald
6 ewald-cutoff 7.0
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| H A D | formbox.key | 5 ewald
6 ewald-cutoff 7.0
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| H A D | benzbox.key | 3 ewald
4 ewald-cutoff 7.0
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| /dports/net/ulxmlrpcpp/ulxmlrpcpp-1.7.5/ulxmlrpcpp/docs/en/ |
| H A D | Makefile.am | 16 …-scp -v *.html ewald-arnold@ulxmlrpcpp.sourceforge.net:/home/groups/u/ul/ul…
17 …-scp -v img/*.gif ewald-arnold@ulxmlrpcpp.sourceforge.net:/home/groups/u/ul/ul…
20 …-scp -v var/*.html ewald-arnold@ulxmlrpcpp.sourceforge.net:/home/groups/u/ul/ul…
21 …-scp $(srcdir)/common/*.css ewald-arnold@ulxmlrpcpp.sourceforge.net:/home/groups/u/ul/ul…
22 …-scp $(srcdir)/images/*.png ewald-arnold@ulxmlrpcpp.sourceforge.net:/home/groups/u/ul/ul…
23 …-scp $(srcdir)/images/callouts/*.png ewald-arnold@ulxmlrpcpp.sourceforge.net:/home/groups/u/ul/ul…
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