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/dports/science/tinker/tinker/params/
H A Damoeba04.prm1149 multipole 1 0 0 0.00000
1154 multipole 2 0 0 0.00000
1159 multipole 3 0 0 0.00000
1164 multipole 4 0 0 0.00000
1169 multipole 5 0 0 0.00000
1174 multipole 6 0 0 1.00000
1179 multipole 7 0 0 1.00000
1184 multipole 8 0 0 1.00000
1189 multipole 9 0 0 1.00000
1194 multipole 10 0 0 1.00000
[all …]
H A Damoeba09.prm1191 multipole 1 0 0 0.00000
1196 multipole 2 0 0 0.00000
1201 multipole 3 0 0 0.00000
1206 multipole 4 0 0 0.00000
1211 multipole 5 0 0 0.00000
1216 multipole 6 0 0 1.00000
1221 multipole 7 0 0 1.00000
1226 multipole 8 0 0 1.00000
1231 multipole 9 0 0 1.00000
1236 multipole 10 0 0 1.00000
[all …]
H A Dhippo19.prm1274 multipole 1 3 2 -0.15486
1279 multipole 2 1 3 0.05642
1284 multipole 3 5 1 -0.10968
1289 multipole 4 3 5 0.05680
1294 multipole 5 -3 -3 -0.14030
1299 multipole 6 5 3 0.05183
1304 multipole 7 9 8 -0.19866
1309 multipole 8 7 9 0.05776
1314 multipole 9 -7 -7 0.10152
1319 multipole 10 -10 -10 -0.14624
[all …]
H A Damoebabio09.prm7624 multipole 1 2 4 -0.22620
7629 multipole 2 1 3 -0.15245
7634 multipole 2 1 238 -0.26188
7639 multipole 2 1 240 -0.06378
7644 multipole 2 234 3 -0.00060
7649 multipole 2 236 3 -0.15431
7654 multipole 3 5 2 0.84374
7659 multipole 4 1 2 0.12752
7664 multipole 5 3 2 -0.73597
7669 multipole 6 2 6 0.07168
[all …]
H A Damoebabio18.prm4404 multipole 1 2 4 -0.22483
4409 multipole 2 1 3 -0.09722
4414 multipole 2 1 233 -0.31113
4419 multipole 2 1 235 -0.18217
4424 multipole 2 231 3 -0.06142
4429 multipole 3 5 2 0.79586
4434 multipole 4 1 2 0.13964
4439 multipole 5 3 2 -0.76219
4444 multipole 6 2 6 0.07437
4449 multipole 7 8 10 -0.15418
[all …]
H A Damoebapro13.prm3302 multipole 1 2 4 -0.22483
3307 multipole 2 1 3 -0.09722
3312 multipole 2 1 233 -0.31113
3317 multipole 2 1 235 -0.18217
3322 multipole 2 231 3 -0.06142
3327 multipole 3 5 2 0.79586
3332 multipole 4 1 2 0.13964
3337 multipole 5 3 2 -0.76219
3342 multipole 6 2 6 0.07437
3347 multipole 7 8 10 -0.15418
[all …]
H A Damoebanuc17.prm1336 multipole 1 4 5 0.19705
1341 multipole 1 4 6 0.19705
1346 multipole 2 5 9 0.35474
1351 multipole 2 6 9 0.35474
1356 multipole 3 4 7 0.62323
1361 multipole 4 1 3 0.11018
1366 multipole 5 1 2 -0.16574
1371 multipole 6 1 2 -0.19177
1376 multipole 7 3 14 -0.30216
1381 multipole 8 10 11 0.53583
[all …]
H A Damoebapro04.prm3716 multipole 1 2 4 -0.22620
3721 multipole 2 1 3 -0.15245
3726 multipole 2 1 192 -0.26188
3731 multipole 2 190 3 -0.00060
3736 multipole 3 5 2 0.84374
3741 multipole 4 1 2 0.12752
3746 multipole 5 3 2 -0.73597
3751 multipole 6 2 6 0.07168
3756 multipole 7 8 10 -0.14985
3761 multipole 7 33 10 -0.07700
[all …]
H A Ddang.prm350 multipole 1 0 0 0.00000
355 multipole 2 0 0 0.51900
360 multipole 3 0 0 -1.03800
365 multipole 4 0 0 -0.73000
370 multipole 5 0 0 0.36500
375 multipole 8 0 0 -0.40000
380 multipole 9 0 0 0.40000
385 multipole 10 0 0 -1.20000
390 multipole 11 0 0 0.20000
395 multipole 12 0 0 -0.47700
[all …]
/dports/science/tinker/tinker/example/
H A Ddmp.key21 multipole -1 -2 -3 1.83842
26 multipole -2 1 3 -0.94117
31 multipole -3 1 2 -0.94117
36 multipole -4 1 5 -0.70742
41 multipole -5 4 6 0.01509
46 multipole -6 5 4 0.08926
51 multipole -7 5 4 0.07588
56 multipole -8 9 10 0.01509
61 multipole -9 1 8 -0.70742
66 multipole -10 8 9 0.08926
[all …]
H A Dcrambin3.key78 multipole 942 943 944 -0.50793
83 multipole 943 942 944 0.24956
88 multipole 944 942 946 0.14897
93 multipole 945 944 942 0.03392
98 multipole 946 944 947 -0.17399
103 multipole 947 946 944 0.07185
H A Dformbig.key40 multipole 174 175 176 0.50
45 multipole 175 174 176 -0.50
50 multipole 176 179 179 -0.76
55 multipole 179 176 179 0.38
60 multipole 218 174 175 0.00
H A Dform.key48 #multipole 177 178 179 0.50
53 #multipole 178 177 179 -0.50
58 #multipole 179 182 182 -0.76
63 #multipole 182 179 182 0.38
68 #multipole 221 177 178 0.00
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/
H A Dgen1int_carmom.F901212 if (multipole%spher_mom) then
1213 multipole%num_prop = (2*multipole%order_mom+1)*(multipole%order_elec+1) &
1216 multipole%num_prop = (multipole%order_mom+1)*(multipole%order_mom+2) &
1217 * (multipole%order_elec+1)*(multipole%order_elec+2)/4
1241 if (multipole%spher_mom) then
1398 num_xyz_mom = (multipole%order_mom+1)*(multipole%order_mom+2)/2
1411 multipole%idx_diporg, multipole%dipole_origin, &
1429 multipole%idx_diporg, multipole%dipole_origin, &
1454 multipole%num_prop = 1
1455 multipole%order_mom = 0
[all …]
H A Dgen1int.F9083 type(multipole_t), allocatable :: multipole(:) component
244 call MultipoleCreate(multipole=one_prop%multipole(1), &
255 deallocate(one_prop%multipole)
262 call MultipoleCreate(multipole=one_prop%multipole(1), &
273 deallocate(one_prop%multipole)
414 else if (allocated(one_prop%multipole)) then
466 else if (allocated(one_prop%multipole)) then
677 else if (allocated(one_prop%multipole)) then
820 else if (allocated(one_prop%multipole)) then
861 else if (allocated(one_prop%multipole)) then
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/
H A Dtce_multipole_destroy.F2 & multipole)
26 integer maxaxis,multipole
29 if (multipole.eq.1) then
31 elseif (multipole.eq.1) then
33 elseif (multipole.eq.1) then
/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/
H A Dtce_multipole_destroy.F2 & multipole)
26 integer maxaxis,multipole
29 if (multipole.eq.1) then
31 elseif (multipole.eq.1) then
33 elseif (multipole.eq.1) then
/dports/science/tinker/tinker/other/
H A Dmpole.qi17 c npole total number of multipole sites in the system
18 c ipole number of the atom for each multipole site
19 c polsiz number of multipole components at each atom
20 c pollist multipole site for each atom (0=no multipole)
24 c pole multipole values for each site in the local frame
30 c spole spherical multipole values in the local frame
34 c polaxe local axis type for each multipole site
/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/tests/
H A Dtest_staticsite.cc40 Eigen::VectorXd multipole = Eigen::VectorXd::Zero(9); in BOOST_AUTO_TEST_CASE() local
41 multipole << 1, 2, 3, 4, 8, 7, 2, 3.3, -0.5; in BOOST_AUTO_TEST_CASE()
42 st.setMultipole(multipole, 2); in BOOST_AUTO_TEST_CASE()
43 bool check_mpoles = multipole.isApprox(st.Q(), 0.0001); in BOOST_AUTO_TEST_CASE()
60 Eigen::VectorXd multipole = Eigen::VectorXd::Zero(9); in BOOST_AUTO_TEST_CASE() local
61 multipole << 1, 2, 3, 4, 8, 7, 2, 3.3, -0.5; in BOOST_AUTO_TEST_CASE()
62 st.setMultipole(multipole, 2); in BOOST_AUTO_TEST_CASE()
H A Dtest_interaction.cc40 Eigen::VectorXd multipole = Eigen::VectorXd::Zero(9); in BOOST_AUTO_TEST_CASE() local
41 multipole << 1, 2, 3, 4, 8, 7, 2, 3.3, -0.5; in BOOST_AUTO_TEST_CASE()
42 ps.setMultipole(multipole); in BOOST_AUTO_TEST_CASE()
43 bool check_mpoles = multipole.isApprox(ps.getPermMultipole(), 0.0001); in BOOST_AUTO_TEST_CASE()
127 Eigen::VectorXd multipole = Eigen::VectorXd::Zero(9); in BOOST_AUTO_TEST_CASE() local
128 multipole << 1, 2, 3, 4, 8, 7, 2, 3.3, -0.5; in BOOST_AUTO_TEST_CASE()
132 ps3.setMultipole(multipole); in BOOST_AUTO_TEST_CASE()
133 ps4.setMultipole(multipole); in BOOST_AUTO_TEST_CASE()
/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/src/tests/
H A Dtest_staticsite.cc40 Eigen::VectorXd multipole = Eigen::VectorXd::Zero(9);
41 multipole << 1, 2, 3, 4, 8, 7, 2, 3.3, -0.5;
42 st.setMultipole(multipole, 2);
43 bool check_mpoles = multipole.isApprox(st.Q(), 0.0001);
60 Eigen::VectorXd multipole = Eigen::VectorXd::Zero(9);
61 multipole << 1, 2, 3, 4, 8, 7, 2, 3.3, -0.5;
62 st.setMultipole(multipole, 2);
H A Dtest_interaction.cc40 Eigen::VectorXd multipole = Eigen::VectorXd::Zero(9); in BOOST_AUTO_TEST_CASE() local
41 multipole << 1, 2, 3, 4, 8, 7, 2, 3.3, -0.5; in BOOST_AUTO_TEST_CASE()
42 ps.setMultipole(multipole); in BOOST_AUTO_TEST_CASE()
43 bool check_mpoles = multipole.isApprox(ps.getPermMultipole(), 0.0001); in BOOST_AUTO_TEST_CASE()
127 Eigen::VectorXd multipole = Eigen::VectorXd::Zero(9); in BOOST_AUTO_TEST_CASE() local
128 multipole << 1, 2, 3, 4, 8, 7, 2, 3.3, -0.5; in BOOST_AUTO_TEST_CASE()
132 ps3.setMultipole(multipole); in BOOST_AUTO_TEST_CASE()
133 ps4.setMultipole(multipole); in BOOST_AUTO_TEST_CASE()
/dports/science/ergo/ergo-3.8/source/integrals/
H A Dorganize_distrs_mm.cc46 multipole.degree = -1; in Data()
47 multipole.noOfMoments = 0; in Data()
165 multipole_struct_small multipole; in generate_multipoles_for_groups() local
178 for(int l = 0; l <= multipole.degree; l++) { in generate_multipoles_for_groups()
183 sum += multipole.momentList[A]*multipole.momentList[A]; in generate_multipoles_for_groups()
189 for(int kk = 0; kk < multipole.noOfMoments; kk++) in generate_multipoles_for_groups()
191 if(multipole.degree > multipoleCurrGroup->degree) in generate_multipoles_for_groups()
192 multipoleCurrGroup->degree = multipole.degree; in generate_multipoles_for_groups()
193 if(multipole.noOfMoments > multipoleCurrGroup->noOfMoments) in generate_multipoles_for_groups()
194 multipoleCurrGroup->noOfMoments = multipole.noOfMoments; in generate_multipoles_for_groups()
[all …]
H A Dintegrals_2el_J_mm_utils.cc85 org_mm_2.data.multipole.centerCoords); in check_if_multipoles_can_be_used()
88 &org_mm_2.data.multipole, in check_if_multipoles_can_be_used()
96 org_mm_1.data.multipole.centerCoords); in check_if_multipoles_can_be_used()
99 &org_mm_1.data.multipole, in check_if_multipoles_can_be_used()
155 multipole_struct_small multipole; in create_list_of_multipoles_for_box() local
156 if(compute_multipole_moments(integralInfo, &distr, &multipole) != 0) { in create_list_of_multipoles_for_box()
160 result_multipoleList[count_temp] = multipole; in create_list_of_multipoles_for_box()
/dports/science/bagel/bagel-1.2.2/src/testimpl/
H A Dtest_prop.cc32 std::vector<double> multipole(std::string filename) { in multipole() function
53 Multipole multipole(geom, dtot, 2); in multipole() local
54 std::vector<double> d = multipole.compute(); in multipole()
70 …BOOST_CHECK(compare<std::vector<double>>(multipole("hf_svp_dfhf"), hf_svp_dfhf_multipole_re… in BOOST_AUTO_TEST_CASE()

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