/dports/science/tinker/tinker/params/ |
H A D | amoeba04.prm | 1149 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 D | amoeba09.prm | 1191 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 D | hippo19.prm | 1274 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 D | amoebabio09.prm | 7624 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 D | amoebabio18.prm | 4404 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 D | amoebapro13.prm | 3302 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 D | amoebanuc17.prm | 1336 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 D | amoebapro04.prm | 3716 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 D | dang.prm | 350 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 D | dmp.key | 21 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 D | crambin3.key | 78 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 D | formbig.key | 40 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 D | form.key | 48 #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 D | gen1int_carmom.F90 | 1212 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 D | gen1int.F90 | 83 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 D | tce_multipole_destroy.F | 2 & 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 D | tce_multipole_destroy.F | 2 & 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 D | mpole.qi | 17 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 D | test_staticsite.cc | 40 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 D | test_interaction.cc | 40 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 D | test_staticsite.cc | 40 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 D | test_interaction.cc | 40 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 D | organize_distrs_mm.cc | 46 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 D | integrals_2el_J_mm_utils.cc | 85 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 D | test_prop.cc | 32 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()
|