Searched refs:nonfo (Results 1 – 6 of 6) sorted by relevance
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | force_fields_ext.F | 612 nonfo = 0
643 nonfo = nonfo + 1
644 CALL reallocate(chm_info%nonbond_a_14, 1, nonfo)
645 CALL reallocate(chm_info%nonbond_eps_14, 1, nonfo)
646 CALL reallocate(chm_info%nonbond_rmin2_14, 1, nonfo)
651 IF (iw > 0) WRITE (iw, *) " CHM ONFO ", nonfo, &
652 TRIM(chm_info%nonbond_a_14(nonfo)), " ", &
653 chm_info%nonbond_eps_14(nonfo), &
654 chm_info%nonbond_rmin2_14(nonfo)
655 … chm_info%nonbond_rmin2_14(nonfo) = cp_unit_to_cp2k(chm_info%nonbond_rmin2_14(nonfo), &
[all …]
|
| H A D | topology_psf.F | 482 nonfo = 0
508 nonfo = nonfo + 1
509 conn_info%onfo_a(nonfo) = conn_info%onfo_a(ionfo)
510 conn_info%onfo_b(nonfo) = conn_info%onfo_b(ionfo)
528 IF (ASSOCIATED(conn_info%onfo_a)) N = nonfo
530 nonfo = 0
537 nonfo = nonfo + 1
538 conn_info%onfo_a(nonfo) = I
539 conn_info%onfo_b(nonfo) = ex_bond_list(I)%array1(ionfo)
547 CALL reallocate(conn_info%onfo_a, 1, nonfo)
[all …]
|
| H A D | topology_connectivity_util.F | 1253 nbond, nbond_c, nimpr, nonfo, nphi, & local
1313 nonfo = 0
1315 nonfo = SIZE(conn_info%onfo_a)
1316 CALL reallocate(conn_info%onfo_a, 1, nonfo*fac)
1317 CALL reallocate(conn_info%onfo_b, 1, nonfo*fac)
1372 IF (nonfo > 0) THEN
1373 m = (ind - 1)*nonfo
1374 conn_info%onfo_a(m + 1:m + nonfo) = conn_info%onfo_a(1:nonfo) + a
1375 conn_info%onfo_b(m + 1:m + nonfo) = conn_info%onfo_b(1:nonfo) + a
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | force_fields_ext.F | 612 nonfo = 0
643 nonfo = nonfo + 1
644 CALL reallocate(chm_info%nonbond_a_14, 1, nonfo)
645 CALL reallocate(chm_info%nonbond_eps_14, 1, nonfo)
646 CALL reallocate(chm_info%nonbond_rmin2_14, 1, nonfo)
651 IF (iw > 0) WRITE (iw, *) " CHM ONFO ", nonfo, &
652 TRIM(chm_info%nonbond_a_14(nonfo)), " ", &
653 chm_info%nonbond_eps_14(nonfo), &
654 chm_info%nonbond_rmin2_14(nonfo)
655 … chm_info%nonbond_rmin2_14(nonfo) = cp_unit_to_cp2k(chm_info%nonbond_rmin2_14(nonfo), &
[all …]
|
| H A D | topology_psf.F | 482 nonfo = 0
508 nonfo = nonfo + 1
509 conn_info%onfo_a(nonfo) = conn_info%onfo_a(ionfo)
510 conn_info%onfo_b(nonfo) = conn_info%onfo_b(ionfo)
528 IF (ASSOCIATED(conn_info%onfo_a)) N = nonfo
530 nonfo = 0
537 nonfo = nonfo + 1
538 conn_info%onfo_a(nonfo) = I
539 conn_info%onfo_b(nonfo) = ex_bond_list(I)%array1(ionfo)
547 CALL reallocate(conn_info%onfo_a, 1, nonfo)
[all …]
|
| H A D | topology_connectivity_util.F | 1253 nbond, nbond_c, nimpr, nonfo, nphi, & local
1313 nonfo = 0
1315 nonfo = SIZE(conn_info%onfo_a)
1316 CALL reallocate(conn_info%onfo_a, 1, nonfo*fac)
1317 CALL reallocate(conn_info%onfo_b, 1, nonfo*fac)
1372 IF (nonfo > 0) THEN
1373 m = (ind - 1)*nonfo
1374 conn_info%onfo_a(m + 1:m + nonfo) = conn_info%onfo_a(1:nonfo) + a
1375 conn_info%onfo_b(m + 1:m + nonfo) = conn_info%onfo_b(1:nonfo) + a
|