Searched refs:vtors (Results 1 – 6 of 6) sorted by relevance
/dports/science/xtb/xtb-6.4.1/src/ |
H A D | qmdff.f90 | 89 if (allocated(vtors)) deallocate(vtors) 230 & (vtors(3*(j-1)+3,i), & 236 vtors(3*(j-1)+4,i)=vtors(3*(j-1)+4,i)*pi 411 phi0 =vtors(1,m) 433 rn=vtors(mm,m) 436 c1=rn*dphi1+vtors(mm+1,m) 437 c2=rn*dphi2+vtors(mm+1,m) 453 et= et*vtors(2,m) 454 dij=dij*vtors(2,m)*damp 482 rn=vtors(3,m) [all …]
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H A D | restart.f90 | 132 read(ich) topo%vbond,topo%vangl,topo%vtors,topo%chieeq, & 196 …write(ich) topo%vbond,topo%vangl,topo%vtors,topo%chieeq,topo%gameeq,topo%alpeeq,topo%alphanb,topo%…
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/dports/science/xtb/xtb-6.4.1/src/gfnff/ |
H A D | gfnff_ini.f90 | 1728 topo%vtors(2,topo%ntors)=fctot 1732 … ii,jj,kk,ll,topo%tlist(5,topo%ntors),rings,topo%vtors(1,topo%ntors)*180./pi,phi*180./pi,topo%vt… 1751 topo%vtors(1,topo%ntors)=pi 1754 … ii,jj,kk,ll,topo%tlist(5,topo%ntors),rings,topo%vtors(1,topo%ntors)*180./pi,phi*180./pi,topo%vt… 1796 topo%vtors(2,topo%ntors)=0.0d0 1799 …topo%vtors(2,topo%ntors)=topo%vtors(2,topo%ntors)+ff*sqrt(param%repz(mol%at(idum))) ! NX3 has hig… 1817 …if(mol%at(i).eq.5.and.ncarbo.gt.0) topo%vtors(2,topo%ntors)=topo%vtors(2,topo%ntors)*3… 1818 …if(mol%at(i).eq.6.and.ncarbo.gt.0) topo%vtors(2,topo%ntors)=topo%vtors(2,topo%ntors)*3… 1819 …if(mol%at(i).eq.6.and.nf.gt.0.and.ncarbo.eq.0) topo%vtors(2,topo%ntors)=topo%vtors(2,topo%ntors)*1… 1820 …if(mol%at(i).eq.7.and.ncarbo.gt.0) topo%vtors(2,topo%ntors)=topo%vtors(2,topo%ntors)*1… [all …]
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H A D | topology.f90 | 75 real(wp),allocatable:: vtors(:,:) ! torsions
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H A D | gfnff_eg.f90 | 1015 phi0 =topo%vtors(1,m) 2221 phi0=vtors(1,i) 2222 tshift=vtors(2,i) 2518 vtors(1,j)=pi/2.0 2519 vtors(2,j)=0.70 2529 phi0=vtors(1,i) 2530 tshift=vtors(2,i) 2778 vtors(1,j)=pi 2779 vtors(2,j)=0.30 2790 phi0=vtors(1,i) [all …]
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H A D | gfnff_param.f90 | 584 if (.not.allocated(topo%vtors)) allocate( topo%vtors(2,topo%ntors_alloc), source = 0.0d0 ) 621 if (allocated(topo%vtors)) deallocate( topo%vtors )
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