 ../
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FluctuatingChargePropagator.hpp
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1761
(13 years ago)
by gezelter:
fixes for fluctuating charges
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FluctuatingChargePropagator.cpp
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1768
(13 years ago)
by gezelter:
Fixed a bug in the FluctuatingChargeLangevin propagator, updated some samples.
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FluctuatingChargeParameters.hpp
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1766
(13 years ago)
by gezelter:
Added Fluctuating Charge Langevin propagator, and made it the default
fixed some errors on the one-center slater coulomb integrals, and some
parameters in PhysicalConstants.
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FluctuatingChargeParameters.cpp
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1766
(13 years ago)
by gezelter:
Added Fluctuating Charge Langevin propagator, and made it the default
fixed some errors on the one-center slater coulomb integrals, and some
parameters in PhysicalConstants.
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FluctuatingChargeObjectiveFunction.hpp
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1740
(13 years ago)
by gezelter:
Adding the Flucq constraints and objective function for minimization
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FluctuatingChargeObjectiveFunction.cpp
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1767
(13 years ago)
by gezelter:
Various fixes required to compile OpenMD with the MS Visual C++ compiler
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FluctuatingChargeNVT.hpp
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1764
(13 years ago)
by gezelter:
Refactored Snapshot and Stats to use the Accumulator classes. Collected
a number of methods into Thermo that belonged there.
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FluctuatingChargeNVT.cpp
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1766
(13 years ago)
by gezelter:
Added Fluctuating Charge Langevin propagator, and made it the default
fixed some errors on the one-center slater coulomb integrals, and some
parameters in PhysicalConstants.
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FluctuatingChargeLangevin.hpp
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1766
(13 years ago)
by gezelter:
Added Fluctuating Charge Langevin propagator, and made it the default
fixed some errors on the one-center slater coulomb integrals, and some
parameters in PhysicalConstants.
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FluctuatingChargeLangevin.cpp
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1826
(12 years ago)
by gezelter:
Cleaning more cruft and unused variables.
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FluctuatingChargeConstraints.hpp
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1740
(13 years ago)
by gezelter:
Adding the Flucq constraints and objective function for minimization
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FluctuatingChargeConstraints.cpp
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1740
(13 years ago)
by gezelter:
Adding the Flucq constraints and objective function for minimization
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