| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | force_fields_ext.F | 494 ntorsion = 0
514 ntorsion = ntorsion + 1
522 chm_info%torsion_a(ntorsion) = string
523 chm_info%torsion_b(ntorsion) = string2
524 chm_info%torsion_c(ntorsion) = string3
525 chm_info%torsion_d(ntorsion) = string4
534 chm_info%torsion_k(ntorsion), &
535 chm_info%torsion_m(ntorsion), &
536 chm_info%torsion_phi0(ntorsion)
538 … chm_info%torsion_phi0(ntorsion) = cp_unit_to_cp2k(chm_info%torsion_phi0(ntorsion), &
[all …]
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| H A D | force_fields_util.F | 507 newkind, ng3x3, ng4x6, nimpr, nopbend, ntorsion, nub local
962 ntorsion=ntorsion, &
965 IF (ntorsion > 0) THEN
1029 ntorsion=SIZE(new_torsion_list), &
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| H A D | force_fields_all.F | 441 ntorsion local
457 ntorsion=ntorsion, torsion_list=torsion_list)
460 IF (ntorsion > 0) THEN
461 ALLOCATE (map_torsion_kind(ntorsion))
464 DO j = 1, ntorsion
467 counter = ntorsion
469 DO j = 1, ntorsion
525 DO j = 1, ntorsion
1275 natom, ntorsion local
1290 ntorsion=ntorsion, torsion_list=torsion_list)
[all …]
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| H A D | fist_intra_force.F | 162 nimpr=nimptors, nub=nub, ntorsion=ntorsions, &
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| H A D | topology_connectivity_util.F | 941 ntorsion=SIZE(torsion_list), torsion_list=torsion_list)
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | force_fields_ext.F | 494 ntorsion = 0
514 ntorsion = ntorsion + 1
522 chm_info%torsion_a(ntorsion) = string
523 chm_info%torsion_b(ntorsion) = string2
524 chm_info%torsion_c(ntorsion) = string3
525 chm_info%torsion_d(ntorsion) = string4
534 chm_info%torsion_k(ntorsion), &
535 chm_info%torsion_m(ntorsion), &
536 chm_info%torsion_phi0(ntorsion)
538 … chm_info%torsion_phi0(ntorsion) = cp_unit_to_cp2k(chm_info%torsion_phi0(ntorsion), &
[all …]
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| H A D | force_fields_util.F | 507 newkind, ng3x3, ng4x6, nimpr, nopbend, ntorsion, nub local
962 ntorsion=ntorsion, &
965 IF (ntorsion > 0) THEN
1029 ntorsion=SIZE(new_torsion_list), &
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| H A D | force_fields_all.F | 441 ntorsion local
457 ntorsion=ntorsion, torsion_list=torsion_list)
460 IF (ntorsion > 0) THEN
461 ALLOCATE (map_torsion_kind(ntorsion))
464 DO j = 1, ntorsion
467 counter = ntorsion
469 DO j = 1, ntorsion
525 DO j = 1, ntorsion
1275 natom, ntorsion local
1290 ntorsion=ntorsion, torsion_list=torsion_list)
[all …]
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| H A D | fist_intra_force.F | 162 nimpr=nimptors, nub=nub, ntorsion=ntorsions, &
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| H A D | topology_connectivity_util.F | 941 ntorsion=SIZE(torsion_list), torsion_list=torsion_list)
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
| H A D | molecule_kind_types.F | 248 ncolv%ntorsion = 0
289 ncolv%ntorsion = ncolv%ntorsion + 1
315 ncolv%ntorsion + &
400 molecule_kind_set(imolecule_kind)%ntorsion = 0
701 IF (PRESENT(ntorsion)) ntorsion = molecule_kind%ntorsion
760 IF (PRESENT(ntorsion)) ntorsion = 0
779 ntorsion=itorsion, &
792 IF (PRESENT(ntorsion)) ntorsion = ntorsion + itorsion*nm
950 IF (PRESENT(ntorsion)) molecule_kind%ntorsion = ntorsion
1053 IF (molecule_kind%ntorsion > 0) &
[all …]
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| H A D | colvar_types.F | 388 INTEGER :: ntorsion component
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| /dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
| H A D | molecule_kind_types.F | 248 ncolv%ntorsion = 0
289 ncolv%ntorsion = ncolv%ntorsion + 1
315 ncolv%ntorsion + &
400 molecule_kind_set(imolecule_kind)%ntorsion = 0
701 IF (PRESENT(ntorsion)) ntorsion = molecule_kind%ntorsion
760 IF (PRESENT(ntorsion)) ntorsion = 0
779 ntorsion=itorsion, &
792 IF (PRESENT(ntorsion)) ntorsion = ntorsion + itorsion*nm
950 IF (PRESENT(ntorsion)) molecule_kind%ntorsion = ntorsion
1053 IF (molecule_kind%ntorsion > 0) &
[all …]
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| /dports/math/eclib/eclib-20210318/libsrc/ |
| H A D | curvedata.cc | 31 : Curve(aa1,aa2,aa3,aa4,aa6), minimal_flag(0), ntorsion(0) in Curvedata()
54 : minimal_flag(0), ntorsion(0) in Curvedata()
119 : Curve(c), minimal_flag(0), ntorsion(0) in Curvedata()
144 ntorsion(c.ntorsion) in Curvedata()
153 ntorsion(c.ntorsion) in Curvedata()
160 :minimal_flag(0), discr_factored(0), ntorsion(0) in Curvedata()
200 ntorsion = c.ntorsion; in operator =()
294 ntorsion=0; in input()
313 if (ntorsion) os<<"#torsion = "<<ntorsion<<endl; in output()
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| H A D | saturate.cc | 552 long i, maxorder=0, ntorsion = AllTorsion.size(); in pCoTorsion() local
557 if(ndivides(p,ntorsion)) return ans; // empty in pCoTorsion()
562 for(i=0; (i<ntorsion)&&(maxorder<ntorsion); i++) in pCoTorsion()
574 if((maxorder==ntorsion)||(p>2)) return ans; // p-torsion is cyclic, return Q (generator) in pCoTorsion()
580 for(i=0; i<ntorsion; i++) in pCoTorsion()
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| H A D | points.cc | 305 if(ntorsion==0) in get_ntorsion()
311 ntorsion = ans.size(); in get_ntorsion()
313 cout<<"torsion_points() returns "<<ans<<" of size "<<ntorsion<<endl; in get_ntorsion()
317 cout<<"Curvedata::get_ntorsion() returns "<<ntorsion<<endl; in get_ntorsion()
319 return ntorsion; in get_ntorsion()
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| H A D | mrank2.cc | 234 long it,ntorsion=torsion.size(); in find_elsgens() local
236 cout<<"Number of torsion points = "<<ntorsion<<endl; in find_elsgens()
245 for(it=0; it<ntorsion; it++) in find_elsgens()
258 T2=(ntorsion/4)*T1; in find_elsgens()
267 ntorsion=2; in find_elsgens()
273 ntorsion=1; in find_elsgens()
281 for(it=0; it<ntorsion; it++) in find_elsgens()
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| H A D | curvered.cc | 116 ntorsion=E.ntorsion; in operator =()
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| /dports/math/eclib/eclib-20210318/progs/ |
| H A D | h1clist.cc | 134 nt = ntorsion(CD);
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| /dports/math/eclib/eclib-20210318/libsrc/eclib/ |
| H A D | points.h | 174 inline long ntorsion(Curvedata& E) in ntorsion() function
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| H A D | curve.h | 172 long ntorsion; // 0 if .gettorsion() not called variable
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/mc/ |
| H A D | mc_types.F | 1805 natom, natoms_large, nbend, nbond, nboxes, nmol_types, nmolecule, ntorsion, ntypes, & local
1909 nbond=nbond, nbend=nbend, ntorsion=ntorsion, atom_list=atom_list)
1919 total = nbond + nbend + ntorsion
1926 mc_molecule_info%conf_prob(3, iunique) = REAL(ntorsion, dp)/REAL(total, dp)
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| H A D | mc_moves.F | 1746 natom, nbond, ntorsion, source, & local
1786 ntorsion=ntorsion, torsion_list=torsion_list)
1787 torsion_number = CEILING(rand*REAL(ntorsion, dp))
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| /dports/science/cp2k-data/cp2k-7.1.0/src/motion/mc/ |
| H A D | mc_types.F | 1805 natom, natoms_large, nbend, nbond, nboxes, nmol_types, nmolecule, ntorsion, ntypes, & local
1909 nbond=nbond, nbend=nbend, ntorsion=ntorsion, atom_list=atom_list)
1919 total = nbond + nbend + ntorsion
1926 mc_molecule_info%conf_prob(3, iunique) = REAL(ntorsion, dp)/REAL(total, dp)
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| H A D | mc_moves.F | 1747 natom, nbond, ntorsion, source, & local
1787 ntorsion=ntorsion, torsion_list=torsion_list)
1788 torsion_number = CEILING(rand*REAL(ntorsion, dp))
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