| /dports/science/libxc/libxc-5.0.0/src/maple2c/gga_exc/ |
| H A D | gga_c_op_b88.c | 63 double t816, t819, t822, t829, t830, t833, t840, t841; in func_unpol() local
402 t841 = t840 * t131; in func_unpol()
697 double t840, t841, t842, t843, t844, t845, t846, t847; in func_pol() local
1512 t841 = t94 * t840; in func_pol()
2692 …92 + 0.40012820000000000000e0 * t841 * t3797 - 0.20006410000000000000e0 * t841 * t3801 + 0.2000641… in func_pol()
3793 …t841 * t2826 * t2916 * t3031 + 0.17783475555555555556e0 * t841 * t10457 * t2989 - 0.88917377777777… in func_pol()
4471 …t841 * t10489 * t15299 + 0.12003846000000000000e1 * t841 * t3030 * t15303 - 0.40012820000000000000… in func_pol()
4801 …t841 * t14283 * t17769 + 0.12003846000000000000e1 * t841 * t3766 * t17773 - 0.40012820000000000000… in func_pol()
4849 …t841 * t844 * t18042 * t80 - 0.20006410000000000000e0 * t841 * t844 * t18047 * t80 - 0.10003205000… in func_pol()
4884 …t841 * t2988 * t18509 - 0.20006410000000000000e0 * t207 * t558 * t10501 * t1019 - 0.13337606666666… in func_pol()
[all …]
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| H A D | gga_c_hcth_a.c | 549 t841 = t840 * t127; in func_unpol()
717 t1299 = t1138 * t841; in func_unpol()
2477 t841 = t261 * t272; in func_pol()
2479 t843 = t841 * t842; in func_pol()
2844 t1585 = t841 * t1584; in func_pol()
2857 t1606 = t841 * t1605; in func_pol()
3010 t1936 = t841 * t1935; in func_pol()
3428 t2822 = t841 * t2821; in func_pol()
3430 t2826 = t841 * t2825; in func_pol()
3439 t2845 = t841 * t2844; in func_pol()
[all …]
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| H A D | gga_x_lb.c | 455 double t829, t833, t837, t841, t847, t848, t850, t852; in func_pol() local
876 t841 = params->beta / t455 * t625; in func_pol()
882 …e1 * t829 - 0.9e1 / 0.8e1 * t833 - 0.3e1 / 0.8e1 * t837 + 0.9e1 / 0.8e1 * t841), 0.125000000000000… in func_pol()
888 … t73 * (0.9e1 / 0.4e1 * t829 - 0.9e1 / 0.4e1 * t833 - 0.3e1 / 0.4e1 * t837 + 0.9e1 / 0.4e1 * t841); in func_pol()
900 … t73 * (0.9e1 / 0.2e1 * t829 - 0.9e1 / 0.2e1 * t833 - 0.3e1 / 0.2e1 * t837 + 0.9e1 / 0.2e1 * t841); in func_pol()
913 … t367 - t28 * t73 * (0.9e1 * t829 - 0.9e1 * t833 - 0.3e1 * t837 + 0.9e1 * t841), 0.999999999999999… in func_pol()
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| H A D | gga_x_htbs.c | 65 double t839, t840, t841, t842, t845, t860, t864, t870; in func_unpol() local
409 …t841 = my_piecewise3(t25, 0.387849600e1 * t744 * t122 - 0.258566400e1 * t332 * t360 - 0.129283200e… in func_unpol()
410 t842 = t98 * t841; in func_unpol()
1095 double t834, t840, t841, t846, t847, t848, t853, t858; in func_pol() local
1648 t841 = my_piecewise3(t31, -0.129283200e1 * t763 * t202 + 0.64641600e0 * t182 * t791, t840); in func_pol()
1650 v2rhosigma[0] = -t756 / 0.2e1 - t330 * t758 * t759 / 0.2e1 - 0.3e1 / 0.8e1 * t330 * t331 * t841; in func_pol()
2023 t1676 = t7 * t17 * t841; in func_pol()
2025 t1681 = t841 * t170; in func_pol()
2074 t1840 = t758 * t841 * t255; in func_pol()
2520 t3813 = t7 * t177 * t841; in func_pol()
[all …]
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| H A D | gga_x_ityh.c | 2456 double t828, t830, t831, t832, t833, t838, t839, t841; in func_pol() local
3240 t841 = t839 * t134 * t533; in func_pol()
3557 …t1595 = -0.3e1 * t841 * t1509 - 0.4e1 / 0.3e1 * t1286 * t454 + 0.4e1 / 0.3e1 * t289 * t1515 - 0.2e… in func_pol()
4351 … * t2710 * t1234 - 0.6e1 * t841 * t3450 - 0.3e1 * t841 * t3454 - 0.4e1 * t289 * t3458 + 0.2e1 * t2… in func_pol()
4550 …474 * t4116 + t2732 * t1509 - 0.3e1 * t2710 * t1509 + 0.18e2 * t841 * t4124 - 0.6e1 * t841 * t4128… in func_pol()
4764 …t4796 = -0.90e2 * t2479 * t4632 - 0.9e1 * t3361 * t1509 + 0.18e2 * t841 * t4638 - 0.9e1 * t841 * t… in func_pol()
5449 … * t289 * t9334 - 0.9e1 * t841 * t9339 - 0.270e3 * t3474 * t9342 - 0.9e1 * t841 * t9346 - 0.3e1 * … in func_pol()
5646 …t841 * t11180 - 0.3e1 * t841 * t11184 - 0.8e1 / 0.9e1 * t851 * t4166 - 0.8e1 * t855 * t4148 + 0.16… in func_pol()
5700 …t841 * t11732 - 0.4e1 / 0.3e1 * t1286 * t3421 - 0.12e2 * t3361 * t3450 - 0.6e1 * t3361 * t3454 + 0… in func_pol()
5870 … * t12915 * t841 - 0.9e1 * t12919 * t841 + 0.54e2 * t12947 * t841 + 0.16e2 * t12954 * t289 - 0.12e… in func_pol()
[all …]
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| H A D | gga_k_mpbe.c | 718 double t831, t832, t835, t837, t838, t840, t841, t843; in func_pol() local
1237 t841 = t125 * t175; in func_pol()
1238 t843 = t115 * t841 * t121; in func_pol()
1271 t895 = t115 * t841 * t192; in func_pol()
1596 t1577 = t115 * t841 * t330; in func_pol()
1602 t1606 = t315 * t841 * t316; in func_pol()
1675 t1890 = t315 * t841 * t423; in func_pol()
1715 t2112 = t315 * t841 * t463; in func_pol()
1717 t2117 = t115 * t841 * t468; in func_pol()
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| H A D | gga_x_sg4.c | 703 double t826, t828, t830, t832, t833, t835, t838, t841; in func_pol() local
1287 t841 = t7 * t344 * t197; in func_pol()
1288 …t818 - t822 / 0.3e1 + t828 / 0.9e1 - t833 - t835 / 0.2e1 + t838 / 0.2e1 + t841 / 0.12e2 - t698 - t… in func_pol()
1332 …t916 / 0.3e1 - t920 / 0.6e1 - t924 / 0.3e1 - t818 - t833 - t927 / 0.8e1 + t841 / 0.6e1 - t698 - t7… in func_pol()
1355 t992 = t841 / 0.4e1; in func_pol()
1741 ….2e1 / 0.9e1 * t828 - 0.4e1 / 0.9e1 * t832 - t927 / 0.4e1 - t835 + t838 + t841 / 0.2e1 - t1707 - t… in func_pol()
1763 …- t916 - t920 / 0.2e1 - t924 - t1906 - t1908 - t1101 - 0.3e1 / 0.4e1 * t927 + 0.3e1 / 0.4e1 * t841; in func_pol()
1785 …t2545 = t9 * (t2517 + t2535) + 0.4e1 / 0.3e1 * t847 + 0.4e1 / 0.3e1 * t859 - t1707 - t1710 + t841 … in func_pol()
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| H A D | gga_x_pw86.c | 582 double t831, t833, t835, t836, t838, t841, t852, t855; in func_pol() local
1201 t841 = t357 * t745 * t386; in func_pol()
1214 …t880 = -t838 / 0.3e1 - t841 / 0.45e2 + t589 / 0.9e1 + t616 / 0.9e1 + t631 / 0.180e3 + 0.2e1 / 0.9e… in func_pol()
1253 …t949 = -t535 - t539 - t897 - t902 - t922 - t841 / 0.15e2 - t927 - t931 - t935 - t939 - t943 + t948; in func_pol()
1626 … 0.225e3 * t829 - t833 / 0.15e2 - 0.2e1 / 0.3e1 * t838 - 0.2e1 / 0.45e2 * t841 - t584 / 0.9e1 + 0.… in func_pol()
1651 …0.5e1 - t824 / 0.2e1 + 0.7e1 / 0.75e2 * t829 - t833 / 0.10e2 - t838 - 0.2e1 / 0.15e2 * t841 - t927; in func_pol()
1669 … - t1507 - 0.2e1 * t896 - 0.2e1 * t901 - t921 / 0.10e2 - 0.4e1 / 0.15e2 * t841 - 0.2e1 * t926 - 0.… in func_pol()
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| H A D | gga_x_pbe.c | 485 double t837, t839, t840, t841, t842, t844, t845, t847; in func_pol() local
1126 t841 = t306 * t114; in func_pol()
1127 t842 = t60 * t841; in func_pol()
1525 …t2125 = -0.5e1 / 0.27e2 * t1545 * t267 * t841 * t97 + t1783 / 0.3e1 + t1798 / 0.9e1 - t1801 / 0.3e… in func_pol()
1535 … t326 * t328 * t870 * t114 - 0.4e1 / 0.81e2 * t1410 * t124 * t46 * t127 * t841 + 0.2e1 / 0.9e1 * t… in func_pol()
1633 …9 * t326 * t1048 * t1028 / 0.8e1 - t2637 / 0.27e2 + t2440 * t124 * t380 * t841 / 0.216e3 + t952 * … in func_pol()
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| H A D | gga_x_s12.c | 729 double t826, t828, t830, t832, t835, t838, t841, t844; in func_pol() local
1332 t841 = t294 * t227 * t368; in func_pol()
1349 …t877 = t824 - t828 / 0.2e1 - t832 / 0.2e1 - t835 / 0.18e2 - t838 / 0.6e1 - t841 / 0.18e2 - t844 / … in func_pol()
1411 …t995 = t971 + t972 - t835 / 0.6e1 - t838 / 0.2e1 - t841 / 0.6e1 - t844 - t847 / 0.2e1 + t981 - t98… in func_pol()
1763 … t813 - t819 + 0.2e1 * t824 - t828 - t832 - t835 / 0.9e1 - t838 / 0.3e1 - t841 / 0.9e1 - 0.2e1 / 0… in func_pol()
1785 …t2283 = -t838 - t841 / 0.3e1 - 0.2e1 * t844 - t847 - t895 - t899 - t903 - t907 - t912 + t981 + t99… in func_pol()
1814 …t2489 = 0.4e1 / 0.3e1 * t745 - 0.2e1 / 0.3e1 * t835 - 0.2e1 * t838 - 0.2e1 / 0.3e1 * t841 - 0.4e1 … in func_pol()
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| H A D | gga_c_op_pw91.c | 755 double t841, t844, t845, t852, t853, t858, t859, t862; in func_pol() local
1587 t841 = t743 * t277; in func_pol()
1593 ….90165771000000000000e0 * t474 * t838 - 0.50000000000000000000e0 * t538 * t841 + 0.250000000000000… in func_pol()
2199 t2420 = t1478 * t841; in func_pol()
2621 t3546 = t1080 * t841; in func_pol()
2665 t3646 = t1060 * t841; in func_pol()
3492 t7361 = t371 * t841; in func_pol()
3503 t7423 = 0.20000000000000000000e1 * t4963 * t841; in func_pol()
3652 t8324 = t5501 * t841; in func_pol()
3659 …t8376 = t7312 + t7316 - 0.10000000000000000000e1 * t5172 * t841 - 0.60000000000000000000e1 * t538 … in func_pol()
[all …]
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| H A D | gga_k_pearson.c | 527 double t820, t825, t827, t834, t839, t841, t844, t845; in func_pol() local
1078 t841 = t20 * t839 * t57; in func_pol()
1082 …e3 / 0.26873856e8 * t348 * t834 * t354 * t245 + 0.5e1 / 0.2579890176e10 * t841 * t844 * t846 * t57… in func_pol()
1430 …8 * t348 / t53 / t349 / t1950 * t354 * t245 - 0.485e3 / 0.3869835264e10 * t841 / t53 / t349 / t195… in func_pol()
1637 …9 * t347 + 0.5e1 / 0.5832e4 * t410 * t1062 - 0.5e1 / 0.3522410053632e13 * t841 / t53 / t1980 / t13… in func_pol()
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| H A D | gga_x_pbepow.c | 656 double t818, t820, t829, t832, t837, t839, t841, t843; in func_pol() local
1241 t841 = t135 * t8; in func_pol()
1242 t843 = t321 * t741 * t841; in func_pol()
1655 t1949 = t321 * t1648 * t841; in func_pol()
1665 …t837 + t732 * t322 * t369 * t241 / 0.9e1 - 0.2e1 / 0.3e1 * t321 * t1780 * t841 - 0.2e1 / 0.9e1 * t… in func_pol()
1774 …2676 * t837 / 0.9e1 - t179 * t320 * t475 * t369 / 0.6e1 - t2680 * t1133 * t841 / 0.3e1 - 0.2e1 / 0… in func_pol()
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| H A D | gga_x_pbea.c | 429 double t827, t831, t832, t833, t837, t841, t845, t846; in func_pol() local
1077 t841 = t22 * t150; in func_pol()
1085 …85863e-2 * t307 * t308 * t837 - 0.18060932268254734849e-2 * t307 * t308 * t841 - 0.275425759098895… in func_pol()
1455 t2242 = t142 * t71 * t841; in func_pol()
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| H A D | gga_x_pw91.c | 958 double t836, t838, t841, t843, t845, t846, t847, t849; in func_pol() local
1563 t841 = t7 * t339 * t350; in func_pol()
1629 …t973 = -t841 / 0.2e1 - t846 - t850 - t859 - t863 - t865 / 0.2e1 - t871 - t875 + t878 - 0.3e1 / 0.8… in func_pol()
1684 …e1 - t865 / 0.6e1 - t823 / 0.18e2 + 0.2e1 / 0.9e1 * t831 - t838 / 0.3e1 - t841 / 0.6e1 - t803 / 0.… in func_pol()
2049 … / 0.3e1 * t823 - 0.2e1 * t827 + 0.4e1 / 0.3e1 * t831 - 0.2e1 * t835 - 0.4e1 * t838 - 0.2e1 * t841; in func_pol()
2164 …t2303 = -t871 - t823 / 0.3e1 + t831 - t836 - 0.2e1 * t838 - t841 - t846 + t800 - t803 / 0.3e1 + t8… in func_pol()
2197 …65 / 0.3e1 - t823 / 0.9e1 + 0.2e1 / 0.3e1 * t831 - 0.2e1 / 0.3e1 * t838 - t841 / 0.3e1 - t803 / 0.… in func_pol()
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| H A D | gga_x_ol2.c | 530 double t839, t840, t841, t843, t844, t845, t847, t848; in func_pol() local
1117 t841 = t144 * t325; in func_pol()
1118 t843 = t7 * t244 * t841; in func_pol()
1448 t1793 = t7 * t497 * t841; in func_pol()
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| H A D | gga_x_optx.c | 507 double t841, t842, t843, t845, t846, t847, t849, t850; in func_pol() local
1078 t841 = t7 * t70 * t839; in func_pol()
1079 t842 = t841 / 0.2e1; in func_pol()
1427 …t2140 = -t1147 - t1150 + t708 - 0.3e1 / 0.2e1 * t797 - 0.2e1 * t841 - 0.2e1 * t845 - 0.6e1 * t849 … in func_pol()
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| H A D | gga_x_c09x.c | 540 double t832, t835, t836, t841, t842, t846, t847, t848; in func_pol() local
1101 t841 = 0.1e1 / t48 / t375; in func_pol()
1102 t842 = t141 * t841; in func_pol()
1555 t2458 = t841 * sigma[2]; in func_pol()
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| H A D | gga_x_b88.c | 687 double t841, t844, t845, t847, t849, t851, t853, t855; in func_pol() local
1258 t841 = t7 * t75 * t839; in func_pol()
1264 …0.9e1 - t821 - t824 / 0.3e1 + t827 / 0.9e1 - t831 / 0.6e1 - t835 - t838 - t841 / 0.2e1 - 0.7e1 / 0… in func_pol()
1678 …t1993 = -t734 + t983 - t831 / 0.2e1 - t834 - t837 - 0.3e1 / 0.2e1 * t841 - 0.7e1 / 0.2e1 * t847 - … in func_pol()
1712 …3e1 * t827 - t831 / 0.3e1 - 0.4e1 / 0.3e1 * t834 - 0.4e1 / 0.3e1 * t837 - t841 - 0.5e1 / 0.3e1 * t… in func_pol()
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| /dports/science/libxc/libxc-5.0.0/src/maple2c/mgga_exc/ |
| H A D | mgga_x_tpss.c | 72 double t825, t826, t832, t836, t840, t841, t850, t852; in func_unpol() local
613 t841 = t840 * t43; in func_unpol()
3443 double t840, t841, t842, t846, t848, t850, t852, t858; in func_pol() local
4296 t841 = t80 * t840; in func_pol()
4583 t1459 = t841 * t31; in func_pol()
5296 …e2 / 0.194400e6 * t2170 * t1216 + 0.73e2 / 0.194400e6 * t841 * t2986 + 0.73e2 / 0.388800e6 * t841 … in func_pol()
5672 …2178 * t3944 + 0.73e2 / 0.194400e6 * t841 * t3947 - 0.73e2 / 0.194400e6 * t836 * t1644 + 0.73e2 / … in func_pol()
5857 t4358 = t841 * sigma[0]; in func_pol()
6690 …0.43200e5 * t2178 * t842 * t852 + 0.73e2 / 0.129600e6 * t841 * t6082 + 0.73e2 / 0.97200e5 * t841 *… in func_pol()
7331 …/ 0.194400e6 * t841 * t9901 + 0.73e2 / 0.194400e6 * t2170 * t3952 + 0.73e2 / 0.194400e6 * t841 * t… in func_pol()
[all …]
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| H A D | mgga_c_b88.c | 3675 t841 = t44 * t840; in func_pol()
3677 t844 = t20 * t841 * t842; in func_pol()
4268 t1663 = t841 * t1655; in func_pol()
4902 t2689 = t20 * t841 * t2687; in func_pol()
6688 t5334 = t841 * t3778; in func_pol()
6725 t5375 = t841 * t438; in func_pol()
8043 t8571 = t20 * t841 * t8334; in func_pol()
8044 t8575 = t20 * t841 * t295 * t2641; in func_pol()
9282 t17529 = t1645 * t841 * t1342; in func_pol()
9798 t21019 = t2023 * t841; in func_pol()
[all …]
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| H A D | hyb_mgga_x_m05.c | 2884 t841 = t5 * t840; in func_pol()
2887 t845 = t841 * t19 * t843; in func_pol()
2947 t943 = t841 * t19 * t941; in func_pol()
3438 t1915 = t841 * t211 * t843; in func_pol()
3590 t2339 = t841 * t19 * t2337; in func_pol()
3664 t2488 = t841 * t211 * t941; in func_pol()
3749 t2623 = t841 * t19 * t2621; in func_pol()
4761 t4739 = t841 * t628 * t843; in func_pol()
4909 t5460 = t841 * t211 * t2337; in func_pol()
4999 t5934 = t841 * t628 * t941; in func_pol()
[all …]
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| H A D | mgga_x_pbe_gx.c | 74 double t841, t843, t845, t847, t849, t851, t854, t855; in func_unpol() local
569 t841 = t76 * t84; in func_unpol()
570 t843 = t378 * t841 * t333; in func_unpol()
1797 t841 = t143 * t255; in func_ferr()
1858 t1023 = t841 * t74; in func_ferr()
1966 t1266 = t841 * t447; in func_ferr()
1997 t1323 = t841 * t491; in func_ferr()
2177 t2214 = t841 * t216; in func_ferr()
3291 t841 = t535 * t147; in func_pol()
3292 t842 = t841 * t789; in func_pol()
[all …]
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/xc/ |
| H A D | xc_tpss.F | 967 REAL(kind=dp) :: t795, t806, t825, t827, t828, t83, t833, t834, t838, t839, t841, t846, & local
1512 t841 = 0.2e1_dp*t839*t_s1rhoa
1522 … t834*t_s1rhoa + t349*t359*(t838 + t841)*t367 - t846*t849* &
1523 … (t838 + t841 + 0.2e1_dp*A_s1*t364*A_s1rhoa + 0.4e1_dp*t854 &
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| /dports/science/cp2k-data/cp2k-7.1.0/src/xc/ |
| H A D | xc_tpss.F | 967 REAL(kind=dp) :: t795, t806, t825, t827, t828, t83, t833, t834, t838, t839, t841, t846, & local
1512 t841 = 0.2e1_dp*t839*t_s1rhoa
1522 … t834*t_s1rhoa + t349*t359*(t838 + t841)*t367 - t846*t849* &
1523 … (t838 + t841 + 0.2e1_dp*A_s1*t364*A_s1rhoa + 0.4e1_dp*t854 &
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