Searched refs:pot_bend (Results 1 – 8 of 8) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/regtest-1-1/ |
H A D | pot_bend.inp | 5 parm_file_name ../sample_pot/pot_bend.pot 29 PROJECT pot_bend
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H A D | TEST_FILES | 12 pot_bend.inp 2 1.0E-14 0.639901811696E-02
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/dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/regtest-1-1/ |
H A D | pot_bend.inp | 5 parm_file_name ../sample_pot/pot_bend.pot 29 PROJECT pot_bend
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H A D | TEST_FILES | 12 pot_bend.inp 2 1.0E-14 0.639901811696E-02
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | fist_force.F | 82 REAL(KIND=dp) :: pot_manybody, pot_bend, pot_torsion component 124 REAL(KIND=dp) :: ef_ener, fc, fs, mass, pot_bend, pot_bond, pot_imptors, pot_manybody, & local 272 pot_bend = 0.0_dp 524 core_particle_set, pot_bond, pot_bend, pot_urey_bradley, & 533 core_particle_set, pot_bond, pot_bend, pot_urey_bradley, & 561 xdum2 = cp_unit_from_cp2k(pot_bend, "kcalmol") 585 thermo%pot = pot_nonbond + pot_bond + pot_bend + pot_torsion + pot_opbend + & 814 CALL mp_sum(pot_bend, para_env%group) 815 debug%pot_bend = pot_bend
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H A D | fist_intra_force.F | 81 … pot_bond, pot_bend, pot_urey_bradley, pot_torsion, pot_imp_torsion, & argument 91 REAL(KIND=dp), INTENT(INOUT) :: pot_bond, pot_bend, pot_urey_bradley, & local 141 pot_bend = 0.0_dp 309 pot_bend = pot_bend + energy
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | fist_force.F | 82 REAL(KIND=dp) :: pot_manybody, pot_bend, pot_torsion component 124 REAL(KIND=dp) :: ef_ener, fc, fs, mass, pot_bend, pot_bond, pot_imptors, pot_manybody, & local 272 pot_bend = 0.0_dp 524 core_particle_set, pot_bond, pot_bend, pot_urey_bradley, & 533 core_particle_set, pot_bond, pot_bend, pot_urey_bradley, & 561 xdum2 = cp_unit_from_cp2k(pot_bend, "kcalmol") 585 thermo%pot = pot_nonbond + pot_bond + pot_bend + pot_torsion + pot_opbend + & 814 CALL mp_sum(pot_bend, para_env%group) 815 debug%pot_bend = pot_bend
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H A D | fist_intra_force.F | 81 … pot_bond, pot_bend, pot_urey_bradley, pot_torsion, pot_imp_torsion, & argument 91 REAL(KIND=dp), INTENT(INOUT) :: pot_bond, pot_bend, pot_urey_bradley, & local 141 pot_bend = 0.0_dp 309 pot_bend = pot_bend + energy
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