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update example input files

This commit is contained in:
Axel Kohlmeyer 2022-02-20 06:35:35 -05:00
parent c1dfd944af
commit e4027ba98a
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3 changed files with 4 additions and 4 deletions
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4
examples/ELASTIC_T/BORN_MATRIX/Argon/Analytical/in.ljcov
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@ -1,4 +1,4 @@
# Numerical difference calculation # Analytical calculation
# of Born matrix # of Born matrix
# Note that because of cubic symmetry and central forces, we have: # Note that because of cubic symmetry and central forces, we have:
@ -28,7 +28,7 @@ mass * 39.948
velocity all create ${T} 87287 loop geom velocity all create ${T} 87287 loop geom
velocity all zero linear velocity all zero linear
pair_style lj/cut 12. pair_style lj/cut 12.0
pair_coeff 1 1 0.238067 3.405 pair_coeff 1 1 0.238067 3.405
neighbor 0.0 bin neighbor 0.0 bin

2
examples/ELASTIC_T/BORN_MATRIX/Argon/Numdiff/in.ljcov
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@ -28,7 +28,7 @@ mass * 39.948
velocity all create ${T} 87287 loop geom velocity all create ${T} 87287 loop geom
velocity all zero linear velocity all zero linear
pair_style lj/cut 12. pair_style lj/cut 12.0
pair_coeff 1 1 0.238067 3.405 pair_coeff 1 1 0.238067 3.405
neighbor 0.0 bin neighbor 0.0 bin

2
src/EXTRA-COMPUTE/compute_born_matrix.h
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@ -31,7 +31,7 @@ namespace LAMMPS_NS {
class ComputeBornMatrix : public Compute { class ComputeBornMatrix : public Compute {
public: public:
ComputeBornMatrix(class LAMMPS *, int, char **); ComputeBornMatrix(class LAMMPS *, int, char **);
virtual ~ComputeBornMatrix() override; ~ComputeBornMatrix() override;
void init() override; void init() override;
void init_list(int, class NeighList *) override; void init_list(int, class NeighList *) override;
void compute_vector() override; void compute_vector() override;