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Searched refs:nbend (Results 1 – 25 of 25) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/
H A Dmolecule_kind_types.F184 nbend, & component
384 molecule_kind_set(imolecule_kind)%nbend = 0
659 IF (PRESENT(nbend)) nbend = molecule_kind%nbend
758 IF (PRESENT(nbend)) nbend = 0
777 nbend=ibend, &
790 IF (PRESENT(nbend)) nbend = nbend + ibend*nm
944 IF (PRESENT(nbend)) molecule_kind%nbend = nbend
1047 IF (molecule_kind%nbend > 0) &
1049 "Number of bends: ", molecule_kind%nbend
1125 nbend=nbend, &
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/
H A Dmolecule_kind_types.F184 nbend, & component
384 molecule_kind_set(imolecule_kind)%nbend = 0
659 IF (PRESENT(nbend)) nbend = molecule_kind%nbend
758 IF (PRESENT(nbend)) nbend = 0
777 nbend=ibend, &
790 IF (PRESENT(nbend)) nbend = nbend + ibend*nm
944 IF (PRESENT(nbend)) molecule_kind%nbend = nbend
1047 IF (molecule_kind%nbend > 0) &
1049 "Number of bends: ", molecule_kind%nbend
1125 nbend=nbend, &
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dforce_fields_ext.F419 nbend = 0
438 nbend = nbend + 1
444 chm_info%bend_a(nbend) = string
445 chm_info%bend_b(nbend) = string2
446 chm_info%bend_c(nbend) = string3
450 TRIM(chm_info%bend_a(nbend)), " ", &
451 TRIM(chm_info%bend_b(nbend)), " ", &
453 chm_info%bend_k(nbend), &
454 chm_info%bend_theta0(nbend)
456 chm_info%bend_theta0(nbend) = cp_unit_to_cp2k(chm_info%bend_theta0(nbend), "deg")
[all …]
H A Dforce_fields_util.F506 ibond, icolv, ig3x3, ig4x6, iimpr, ikind, iopbend, itorsion, iub, iw, j, k, nbend, nbond, & local
570 nbend=nbend, &
573 DO ibend = 1, nbend
631 nbend=nbend, &
637 DO ibend = 1, nbend
686 nbend=nbend, &
693 DO ibend = 1, nbend
794 nbend=nbend, &
797 IF (nbend > 0) THEN
852 nbend=SIZE(new_bend_list), &
H A Dforce_fields_all.F235 handle2, i, j, k, last, natom, nbend local
251 nbend=nbend, bend_list=bend_list)
254 IF (nbend > 0) THEN
255 ALLOCATE (map_bend_kind(nbend))
258 DO j = 1, nbend
261 counter = nbend
263 DO j = 1, nbend
309 DO j = 1, nbend
958 itype, j, k, l, last, natom, nbend local
973 nbend=nbend, bend_list=bend_list)
[all …]
H A Dfist_intra_force.F161 CALL get_molecule_kind(molecule_kind, nbend=nbends, nbond=nbonds, &
H A Dtopology_connectivity_util.F621 nbend=SIZE(bend_list), bend_list=bend_list)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dforce_fields_ext.F419 nbend = 0
438 nbend = nbend + 1
444 chm_info%bend_a(nbend) = string
445 chm_info%bend_b(nbend) = string2
446 chm_info%bend_c(nbend) = string3
450 TRIM(chm_info%bend_a(nbend)), " ", &
451 TRIM(chm_info%bend_b(nbend)), " ", &
453 chm_info%bend_k(nbend), &
454 chm_info%bend_theta0(nbend)
456 chm_info%bend_theta0(nbend) = cp_unit_to_cp2k(chm_info%bend_theta0(nbend), "deg")
[all …]
H A Dforce_fields_util.F506 ibond, icolv, ig3x3, ig4x6, iimpr, ikind, iopbend, itorsion, iub, iw, j, k, nbend, nbond, & local
570 nbend=nbend, &
573 DO ibend = 1, nbend
631 nbend=nbend, &
637 DO ibend = 1, nbend
686 nbend=nbend, &
693 DO ibend = 1, nbend
794 nbend=nbend, &
797 IF (nbend > 0) THEN
852 nbend=SIZE(new_bend_list), &
H A Dforce_fields_all.F235 handle2, i, j, k, last, natom, nbend local
251 nbend=nbend, bend_list=bend_list)
254 IF (nbend > 0) THEN
255 ALLOCATE (map_bend_kind(nbend))
258 DO j = 1, nbend
261 counter = nbend
263 DO j = 1, nbend
309 DO j = 1, nbend
958 itype, j, k, l, last, natom, nbend local
973 nbend=nbend, bend_list=bend_list)
[all …]
H A Dfist_intra_force.F161 CALL get_molecule_kind(molecule_kind, nbend=nbends, nbond=nbonds, &
H A Dtopology_connectivity_util.F621 nbend=SIZE(bend_list), bend_list=bend_list)
/dports/science/berkeleygw/BGW-2.0.0/Common/
H A Dnorm.f9019 integer, intent(in) :: ngk_l,nbstart,nbend,nb,ns,nk local
29 nbnorm=nbend-nbstart+1
36 do ib=nbstart,nbend
44 do ib=nbstart,nbend
/dports/science/xtb/xtb-6.4.1/src/main/
H A Dgeometry.f90136 integer :: ndist,nbend,ntrsn,nelem local
187 call calc_angles(n,at,xyz,bond,maxbend,nbend,bend,ib)
188 if (nbend.gt.0) then
189 call print_angles(iunit,n,at,sym,nbend,bend,ib)
285 integer, intent(in) :: nbend local
286 real(wp),intent(in) :: bend(nbend)
287 integer, intent(in) :: ib(3,nbend)
295 do m = 1, nbend
427 integer, intent(out) :: nbend local
434 nbend = 0
[all …]
/dports/science/berkeleygw/BGW-2.0.0/MeanField/SAPO/
H A Dortho.f9040 nbend,nbmax,ngk_l,npwdeg,pw_num,pw_ind,en,wfn_d) argument
43 integer, intent(in) :: nk,ns,nbstart,nbend,nbmax,ngk_l,npwdeg local
60 SAFE_ALLOCATE(wfnsp2, (nbend-1))
61 SAFE_ALLOCATE(wfnsp, (nbend-1))
63 SAFE_ALLOCATE(wfnspdummy, (nbend-1))
68 do ib=nbstart,nbend
H A Dhdiag.f9059 nbend,nbmax,ng,ng_l,ng_g,ngk_l,ngk_g,nat,nsp,nkb,nhm,FFTgrid, & argument
100 integer, intent(in) :: nk,ns,nbstart,nbend,nbmax,ng,ng_l,ng_g, & local
203 nvec=nbend-nbstart+1
723 do ib=nbstart,nbend
728 do ib=nbstart,nbend
1061 do ib=nbstart,nbend
1066 do ib=nbstart,nbend
1112 call random_wfng(nk,ns,nbstart,nbend,nbmax,ngk_l,ik,is,ngk, &
H A DSAPO_main.f90140 nbstart,nbend,ng,ngkmax,ng_l,ng_g,ngk_l,ngk_g,b2g, &
1171 nbend=nbtot
1176 call random_wfng(nk,ns,nbstart,nbend,nbmax,ngk_l,ik,is,ngk, &
1184 call norm_wfng(ngk_l,nbstart,nbend,nbmax,ns,nk,wfn_d)
1385 nbend=nbtot
1388 nbend,nbmax,ngk_l,npwdeg,pw_num,pw_ind,en,wfn_d)
1581 nbend=nbtot
1584 nbend,nbmax,ng,ng_l,ng_g,ngk_l,ngk_g,nat,nsp,nkb,nhm,FFTgrid, &
H A Dpw.f90795 integer, intent(in) :: nk,ns,nbstart,nbend,nbmax,ngk_l,ik,is local
805 do ib=nbstart,nbend
/dports/graphics/vigra/vigra-8acd73a/include/vigra/
H A Dmulti_localminmax.hxx91 neighbor_iterator arc, nbend; in localMinMaxGraph() local
105 tie(arc, nbend) = adjacent_vertices(*node, g); in localMinMaxGraph()
106 for (;arc != nbend; ++arc) in localMinMaxGraph()
110 if (arc == nbend) in localMinMaxGraph()
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/mc/
H A Dmc_types.F1805 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
1925 mc_molecule_info%conf_prob(2, iunique) = REAL(nbend, dp)/REAL(total, dp)
H A Dmc_moves.F1486 ibond, ipart, natom, nbend, nbond, & local
1522 CALL get_molecule_kind(molecule_kind, natom=natom, nbend=nbend, &
1524 bend_number = CEILING(rand*REAL(nbend, dp))
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/mc/
H A Dmc_types.F1805 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
1925 mc_molecule_info%conf_prob(2, iunique) = REAL(nbend, dp)/REAL(total, dp)
H A Dmc_moves.F1487 ibond, ipart, natom, nbend, nbond, & local
1523 CALL get_molecule_kind(molecule_kind, natom=natom, nbend=nbend, &
1525 bend_number = CEILING(rand*REAL(nbend, dp))
/dports/science/berkeleygw/BGW-2.0.0/MeanField/SIESTA/
H A DSIESTA_main.f9094 nbmin,nbmax,nbnum,nbocc,nbstart,nbend,nFFTgridpts,ncount,na, &
967 nbend=nbnum
968 call norm_wfng(ngk_l,nbstart,nbend,nbnum,ns,nk,wfn_d)
/dports/editors/texstudio/texstudio-4.1.2/utilities/dictionaries/
H A Dfo_FO-Faroese.dic8421 ekrulínbend/1,32
25111 línbend/1,32