Home
last modified time | relevance | path

Searched refs:pot_bend (Results 1 – 8 of 8) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/regtest-1-1/
H A Dpot_bend.inp5 parm_file_name ../sample_pot/pot_bend.pot
29 PROJECT pot_bend
H A DTEST_FILES12 pot_bend.inp 2 1.0E-14 0.639901811696E-02
/dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/regtest-1-1/
H A Dpot_bend.inp5 parm_file_name ../sample_pot/pot_bend.pot
29 PROJECT pot_bend
H A DTEST_FILES12 pot_bend.inp 2 1.0E-14 0.639901811696E-02
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dfist_force.F82 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
H A Dfist_intra_force.F81 … 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
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dfist_force.F82 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
H A Dfist_intra_force.F81 … 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