/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | manybody_eam.F | 64 REAL(KIND=dp) :: fac, rab2, rab2_max local 174 SUBROUTINE get_rho_eam(eam_a, eam_b, rab2, atom_a, atom_b, rho, fac) argument 176 REAL(dp), INTENT(IN) :: rab2 local 223 SUBROUTINE get_force_eam(rab2, eam_a, eam_b, eam_data, atom_a, atom_b, f_eam) argument 224 REAL(dp), INTENT(IN) :: rab2 local
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H A D | hfx_pair_list_methods.F | 356 REAL(dp) :: AB(3), im_B(3), pgf_max, rab2, Zeta1, & local 480 REAL(KIND=dp) :: rab2 local 569 REAL(KIND=dp) :: rab2 local 659 REAL(KIND=dp) :: rab2 local
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H A D | qs_operators_ao.F | 84 REAL(KIND=dp) :: dab, rab2 local 320 … REAL(dp) :: dab, dumx, dumy, dumz, f0, rab2, xhi, zet local 439 REAL(KIND=dp) :: dab, rab2 local 688 … REAL(dp) :: dab, dumx, dumy, dumz, f0, rab2, xhi, zet local 814 REAL(KIND=dp) :: alpha, dab, Lxo2, Lyo2, Lzo2, rab2 local 1084 REAL(KIND=dp) :: dab, Lxo2, Lyo2, Lzo2, rab2 local 1347 rab2 local
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H A D | qs_epr_hyp.F | 93 hypfactor, int_radius, rab2, rtemp local
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | manybody_eam.F | 64 REAL(KIND=dp) :: fac, rab2, rab2_max local 174 SUBROUTINE get_rho_eam(eam_a, eam_b, rab2, atom_a, atom_b, rho, fac) argument 176 REAL(dp), INTENT(IN) :: rab2 local 223 SUBROUTINE get_force_eam(rab2, eam_a, eam_b, eam_data, atom_a, atom_b, f_eam) argument 224 REAL(dp), INTENT(IN) :: rab2 local
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H A D | hfx_pair_list_methods.F | 356 REAL(dp) :: AB(3), im_B(3), pgf_max, rab2, Zeta1, & local 480 REAL(KIND=dp) :: rab2 local 569 REAL(KIND=dp) :: rab2 local 659 REAL(KIND=dp) :: rab2 local
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H A D | qs_operators_ao.F | 84 REAL(KIND=dp) :: dab, rab2 local 320 … REAL(dp) :: dab, dumx, dumy, dumz, f0, rab2, xhi, zet local 439 REAL(KIND=dp) :: dab, rab2 local 688 … REAL(dp) :: dab, dumx, dumy, dumz, f0, rab2, xhi, zet local 814 REAL(KIND=dp) :: alpha, dab, Lxo2, Lyo2, Lzo2, rab2 local 1084 REAL(KIND=dp) :: dab, Lxo2, Lyo2, Lzo2, rab2 local 1347 rab2 local
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H A D | qs_epr_hyp.F | 93 hypfactor, int_radius, rab2, rtemp local
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/dports/science/xtb/xtb-6.4.1/src/ |
H A D | iniq.f90 | 40 ! xyz :: coordinates in Bohr 45 ! cn :: coordination number
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tools/autotune_grid/ |
H A D | basic_types.F | 7 REAL(KIND=dp) :: zeta,zetb,ra(3),rab(3),rab2 component
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/dports/science/cp2k-data/cp2k-7.1.0/tools/autotune_grid/ |
H A D | basic_types.F | 7 REAL(KIND=dp) :: zeta,zetb,ra(3),rab(3),rab2 component
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/dports/science/tinker/tinker/source/ |
H A D | geometry.f | 30 real*8 rab2,rcb2,rabc local
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H A D | ebond2.f | 32 real*8 rab,rab2 local
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H A D | eangang.f | 43 real*8 rab2,rcb2 local
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H A D | eopbend.f | 46 real*8 rab2,rcb2 local
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H A D | eangang3.f | 50 real*8 rab2,rcb2 local
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H A D | emm3hb.f | 109 real*8 rab2,rab,rcb2 local 521 real*8 rab2,rab,rcb2 local 854 real*8 rab2,rab,rcb2 local
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/ |
H A D | ai_moments.F | 169 fx, fy, fz, k2, kdp, rab2, s, zetp local 814 fy, fz, rab2, zetp local 1343 REAL(KIND=dp) :: dab, rab2 local 1410 REAL(KIND=dp) :: dab, rab(3), rab2 local 1496 REAL(KIND=dp) :: dab, rab(3), rab2 local
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H A D | ai_angmom.F | 60 REAL(KIND=dp) :: dab, f0, f1, f2, f3, fx, fy, fz, rab2, & local
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H A D | ai_verfc.F | 137 zetc, rpgfc, zc, cerf, rab, rab2, rac, rac2, rbc2, vabc, verf, vnuc, f, & argument 146 REAL(KIND=dp), INTENT(IN) :: rab2 local
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/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/ |
H A D | ai_moments.F | 169 fx, fy, fz, k2, kdp, rab2, s, zetp local 814 fy, fz, rab2, zetp local 1343 REAL(KIND=dp) :: dab, rab2 local 1410 REAL(KIND=dp) :: dab, rab(3), rab2 local 1496 REAL(KIND=dp) :: dab, rab(3), rab2 local
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H A D | ai_angmom.F | 60 REAL(KIND=dp) :: dab, f0, f1, f2, f3, fx, fy, fz, rab2, & local
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H A D | ai_verfc.F | 137 zetc, rpgfc, zc, cerf, rab, rab2, rac, rac2, rbc2, vabc, verf, vnuc, f, & argument 146 REAL(KIND=dp), INTENT(IN) :: rab2 local
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/shg_int/ |
H A D | s_contract_shg.F | 68 REAL(KIND=dp) :: a, b, rab2, xhi, zet local 133 prefac, rab2, sqrt_pi3, sqrt_zet, & local 365 prefac, rab2, sqrt_pi3, sqrt_zet, & local 609 REAL(KIND=dp) :: a, b, dummy, prefac, rab2, T, xhi, zet local 671 … REAL(KIND=dp) :: a, Arg, b, comega, prefac, rab2, T, xhi, & local 735 … REAL(KIND=dp) :: a, b, comega, comegaT, prefac, rab2, T, & local 801 rab2, T, xeta, xhi, zet local 871 … REAL(KIND=dp) :: a, b, eta, expT, oeta, prefac, rab2, T, & local
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/dports/science/cp2k-data/cp2k-7.1.0/src/shg_int/ |
H A D | s_contract_shg.F | 68 REAL(KIND=dp) :: a, b, rab2, xhi, zet local 133 prefac, rab2, sqrt_pi3, sqrt_zet, & local 365 prefac, rab2, sqrt_pi3, sqrt_zet, & local 609 REAL(KIND=dp) :: a, b, dummy, prefac, rab2, T, xhi, zet local 671 … REAL(KIND=dp) :: a, Arg, b, comega, prefac, rab2, T, xhi, & local 735 … REAL(KIND=dp) :: a, b, comega, comegaT, prefac, rab2, T, & local 801 rab2, T, xeta, xhi, zet local 871 … REAL(KIND=dp) :: a, b, eta, expT, oeta, prefac, rab2, T, & local
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