Searched refs:pot_bond (Results 1 – 10 of 10) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/regtest-1-1/ |
| H A D | pot_bond.inp | 5 parm_file_name ../sample_pot/pot_bond.pot
29 PROJECT pot_bond
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| H A D | TEST_FILES | 11 pot_bond.inp 2 1.0E-14 0.183201063777E-01
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| /dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/regtest-1-1/ |
| H A D | pot_bond.inp | 5 parm_file_name ../sample_pot/pot_bond.pot
29 PROJECT pot_bond
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| H A D | TEST_FILES | 11 pot_bond.inp 2 1.0E-14 0.183201063777E-01
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | fist_force.F | 83 REAL(KIND=dp) :: pot_nonbond, pot_g, pot_bond component
124 REAL(KIND=dp) :: ef_ener, fc, fs, mass, pot_bend, pot_bond, pot_imptors, pot_manybody, & local
271 pot_bond = 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, &
560 xdum1 = cp_unit_from_cp2k(pot_bond, "kcalmol")
585 thermo%pot = pot_nonbond + pot_bond + pot_bend + pot_torsion + pot_opbend + &
812 CALL mp_sum(pot_bond, para_env%group)
813 debug%pot_bond = pot_bond
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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
140 pot_bond = 0.0_dp
181 pot_bond = pot_bond + energy
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | fist_force.F | 83 REAL(KIND=dp) :: pot_nonbond, pot_g, pot_bond component
124 REAL(KIND=dp) :: ef_ener, fc, fs, mass, pot_bend, pot_bond, pot_imptors, pot_manybody, & local
271 pot_bond = 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, &
560 xdum1 = cp_unit_from_cp2k(pot_bond, "kcalmol")
585 thermo%pot = pot_nonbond + pot_bond + pot_bend + pot_torsion + pot_opbend + &
812 CALL mp_sum(pot_bond, para_env%group)
813 debug%pot_bond = pot_bond
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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
140 pot_bond = 0.0_dp
181 pot_bond = pot_bond + energy
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/ |
| H A D | pot_input.inp | 271 PROJECT pot_bond
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| /dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/ |
| H A D | pot_input.inp | 271 PROJECT pot_bond
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