a6f2f04664
Removed forgotten neighbor->ago condition in compute_born_matrix. Rewritten compute_pair loop so that newton condition does not affect results.
2022-04-22 16:59:52 +02:00
6b3c868c6e
Removed commented previous nb list request.
2022-04-22 00:26:00 +02:00
0b0947c167
Solved the dihedral index problem. It was actually the indices used.
2022-04-22 00:20:25 +02:00
05a845fafd
compute_dihedral finally agrees with numdiff!
2022-04-21 18:37:26 +02:00
ebc74d7428
Indice correction in EXTRA-COMPUTE/compute_born_matrix.cpp, some PBC check in EXTRA-MOLECULE/dihedral_nharmonic.cpp and MOLECULA/angle_cosine.cpp. Also added born_matrix to angle_cosine.cpp
2022-04-11 17:53:48 +02:00
9742817ba3
Dihedrals analytical results of compute_born_matrix are still wrong but, in some low deformations cases, they are ok. This is a progress...
2022-03-08 10:16:30 +01:00
09e544cb8c
Changed label of compute_angles/dihedrals for better reading. compute_dihedrals is not working ATM. Also implemented some changes from AThompson.
2022-03-01 16:58:14 +01:00
a9c7d47072
Found parenthesis error in compute_angles(). Now perfect fit with numdiff.
2022-02-21 10:59:37 +01:00
1dae118419
Merged A. Thompson symmetric sheared. Added a bit more explicit comment on virial_addon computation.
2022-02-21 09:40:22 +01:00
67ffef094d
Switch shear strain fields to symmetric
2022-02-20 13:51:14 -07:00
c1dfd944af
turn some warnings into errors and produce better error messages
2022-02-20 06:07:39 -05:00
bd48c49c2b
enable and apply clang-format
2022-02-20 05:51:16 -05:00
a3c6d19599
Merged comments modification in EXTRA-COMPUTE/compute_born_matrix from A. Thompson and G. Clavier.
2022-02-20 11:22:20 +01:00
bc8d1e0f84
Tweaked one comment
2022-02-19 20:55:37 -07:00
407df3127b
Cleaned up source files
2022-02-19 20:21:02 -07:00
ae72356961
Removed unnecessary declarations in compute_born_matrix numdiff part. Commented virial_addon method.
2022-02-15 23:26:40 +01:00
397889e697
Modifications to virial addon contributions
2022-02-10 19:55:23 -07:00
4f36dad942
Removed the bogus loop in numdiff and manually se the factors in numdiff.
2022-02-10 11:51:03 +01:00
9833e5bc66
Hopefully got compute_born_matrix numdiff method working. Also added two BORN_MATRIX examples.
2022-02-08 16:40:52 +01:00
ba89ad546a
Tried to make the fusion with Aidan Thomps modification of compute_born + several headers issues (essentially adding override flag to virtual methods)
2022-02-07 00:12:27 +01:00
a110b1d475
1) Added born_matrix method to bond_harmonic, angle_cosine_squared and dihedral_nharmonic
...
2) Changed compute_born_matrix so it can takes arguments pair bond angle dihedral to output only selected elements. Also moved flags to creator method and added error/warning messages
2022-02-06 20:00:55 +01:00
652ff43f64
Got a good match with some Born elements with P != 0
2022-02-03 21:58:25 -07:00
ea0b4f0f33
Got a good match with some Born elements with P != 0
2022-02-03 18:16:21 -07:00
7cd9975e29
Fixed one obvious error in numdiff version, matching analytic quite well for P~=0, need to fix addon term
2022-02-03 17:44:47 -07:00
cc9c578006
Got all the pieces in, now just need to get the right answer
2022-01-30 15:52:16 -07:00
0f85809acf
Created branch on athomps/lammps repo
2022-01-30 12:37:33 -07:00
5db5322902
move compute to its designated location
2022-01-22 16:24:07 -05:00
