| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | preconditioner_makes.F | 77 energy_homo, eigenvalues_ot, energy_gap, & argument
85 REAL(KIND=dp) :: energy_gap local
175 energy_gap) argument
178 REAL(KIND=dp) :: energy_gap local
215 energy_homo, energy_gap) argument
219 REAL(KIND=dp) :: energy_homo, energy_gap local
306 energy_homo, energy_gap) argument
310 REAL(KIND=dp) :: energy_homo, energy_gap local
380 REAL(KIND=dp) :: energy_gap local
549 REAL(KIND=dp) :: energy_gap local
[all …]
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| H A D | preconditioner.F | 95 matrix_t, mo_set, energy_gap, convert_precond_to_dbcsr, chol_type) argument
102 REAL(KIND=dp) :: energy_gap local
291 energy_gap, nspins, has_unit_metric, & argument
299 REAL(dp), INTENT(IN) :: energy_gap local
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| H A D | preconditioner_types.F | 54 REAL(KIND=dp) :: energy_gap component
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| H A D | qs_block_davidson_types.F | 39 REAL(KIND=dp) :: conv_percent, energy_gap, eps_iter component
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| H A D | qs_ot_types.F | 78 REAL(KIND=dp) :: energy_gap component
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| H A D | qs_linres_types.F | 56 REAL(KIND=dp) :: energy_gap component
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | preconditioner_makes.F | 77 energy_homo, eigenvalues_ot, energy_gap, & argument
85 REAL(KIND=dp) :: energy_gap local
175 energy_gap) argument
178 REAL(KIND=dp) :: energy_gap local
215 energy_homo, energy_gap) argument
219 REAL(KIND=dp) :: energy_homo, energy_gap local
306 energy_homo, energy_gap) argument
310 REAL(KIND=dp) :: energy_homo, energy_gap local
380 REAL(KIND=dp) :: energy_gap local
549 REAL(KIND=dp) :: energy_gap local
[all …]
|
| H A D | preconditioner.F | 95 matrix_t, mo_set, energy_gap, convert_precond_to_dbcsr, chol_type) argument
102 REAL(KIND=dp) :: energy_gap local
291 energy_gap, nspins, has_unit_metric, & argument
299 REAL(dp), INTENT(IN) :: energy_gap local
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| H A D | preconditioner_types.F | 54 REAL(KIND=dp) :: energy_gap component
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| H A D | qs_block_davidson_types.F | 39 REAL(KIND=dp) :: conv_percent, energy_gap, eps_iter component
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| H A D | qs_ot_types.F | 78 REAL(KIND=dp) :: energy_gap component
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| H A D | qs_linres_types.F | 56 REAL(KIND=dp) :: energy_gap component
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/cdft/ |
| H A D | cdft_coupling.py | 38 def __init__(self,
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| /dports/science/openbabel/openbabel-3.1.1/src/ |
| H A D | confsearch.cpp | 336 int OBForceField::DiverseConfGen(double rmsd, unsigned int nconfs, double energy_gap, bool verbose) in DiverseConfGen()
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| /dports/science/openbabel/openbabel-3.1.1/scripts/R/examples/openbabelR/src/ |
| H A D | openbabel-R.cpp | 26000 R_swig_OBForceField_DiverseConfGen__SWIG_0 ( SEXP self, SEXP rmsd, SEXP nconfs, SEXP energy_gap, SE… in R_swig_OBForceField_DiverseConfGen__SWIG_0()
26013 R_swig_OBForceField_DiverseConfGen__SWIG_1 ( SEXP self, SEXP rmsd, SEXP nconfs, SEXP energy_gap, SE… in R_swig_OBForceField_DiverseConfGen__SWIG_1()
|