| /dports/science/siesta/siesta-4.1.5/Src/ |
| H A D | rhoofd.F90 | 91 real(dp), pointer :: r2cut(:), Clocal(:,:), Dlocal(:,:), phia(:,:) local
126 nullify(r2cut)
127 call re_alloc( r2cut, 1, nsmax, 'r2cut', 'rhoofd' )
128 r2cut = 0.0_dp
133 r2cut(is) = max( r2cut(is), rcut(is,io)**2 )
295 if ( r2sp < r2cut(is) ) then
396 call de_alloc( r2cut, 'r2cut', 'rhoofd' )
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| H A D | vmat.F90 | 94 real(dp), pointer :: Vlocal(:,:), phia(:,:), r2cut(:) local
113 nullify(r2cut)
114 call re_alloc( r2cut, 1, nsmax, 'r2cut', 'vmat' )
115 r2cut = 0.0_dp
120 r2cut(is) = max( r2cut(is), rcut(is,io)**2 )
340 if ( r2sp < r2cut(is) ) then
551 call de_alloc( r2cut, 'r2cut', 'vmat' )
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| H A D | delk.F90 | 92 real(dp), pointer :: Vlocal(:,:), phia(:,:), r2cut(:) local
128 nullify(r2cut)
129 call re_alloc( r2cut, 1, nsmax, 'r2cut', 'delk' )
130 r2cut = 0.0_dp
135 r2cut(is) = max( r2cut(is), rcut(is,io)**2 )
385 if ( r2sp < r2cut(is) ) then
630 call de_alloc( r2cut, 'r2cut', 'delk' )
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| H A D | dfscf.f | 103 . phia(maxoa,nsp), rvol, r2sp, r2cut(nsmax)
203 r2cut(:) = 0.0_dp
208 r2cut(is) = max( r2cut(is), rcut(is,io)**2 )
305 if (r2sp.lt.r2cut(is)) then
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| H A D | rhoofdsp.F90 | 95 dxsp(3), r2cut(nsmax), r2sp, & local
102 r2cut(:) = 0.0_dp
107 r2cut(is) = max( r2cut(is), rcut(is,io)**2 )
272 if (r2sp.lt.r2cut(is)) then
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| H A D | vmatsp.F90 | 83 r2cut(nsmax), r2sp, xr(3), Rdi, qRdi, cqRdi, sqRdi local
98 r2cut(:) = 0.0_dp
103 r2cut(is) = max( r2cut(is), rcut(is,io)**2 )
278 if ( r2sp < r2cut(is) ) then
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/gmxana/ |
| H A D | gmx_hbond.cpp | 1279 real r2cut, in is_hbond() argument
1309 r2c2 = r2cut * r2cut; in is_hbond()
2487 static real acut = 30, abin = 1, rcut = 0.35, r2cut = 0, rbin = 0.005, rshell = -1; in gmx_hbond() local
2507 { &r2cut }, in gmx_hbond()
2852 grid = init_grid(bBox, box, (rcut > r2cut) ? rcut : r2cut, ngrid); in gmx_hbond()
2948 build_grid(hb, x, x[shatom], bBox, box, hbox, (rcut > r2cut) ? rcut : r2cut, in gmx_hbond()
2987 ihb = is_hbond(hb, ii, ii, dd, aa, rcut, r2cut, ccut, x, bBox, box, in gmx_hbond()
3063 rcut, r2cut, ccut, x, bBox, in gmx_hbond()
3281 (r2cut > 0) ? "second cut-off" : "hydrogen bonding"); in gmx_hbond()
3307 sprintf(leg[1], "Pairs within %g nm", (r2cut > 0) ? r2cut : rcut); in gmx_hbond()
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