[quote="graeme"]The multiple code has not been hooked up an tested in a long time. At this point,
we do not support the calculation of multiples in the Bader volumes.[/quote]
Thanks for your reply. Is there any alternative way to calculate the dipole moment at each site now? If it is there, please ...
Search found 2 matches
- Thu Feb 10, 2011 4:36 pm
- Forum: Bader
- Topic: Compilation problem when multipole_mode.f90 is included
- Replies: 2
- Views: 17019
- Mon Feb 07, 2011 5:06 pm
- Forum: Bader
- Topic: Compilation problem when multipole_mode.f90 is included
- Replies: 2
- Views: 17019
Compilation problem when multipole_mode.f90 is included
Dear Sir
To calculate the dipole moment in each bader's volume, I uncommented the line "IF (opts%dipole_flag) CALL multipole()" in main.f90. Then I tried to compile the source code including the multipole_mode.f90 in the Makefile. I used ifort compiler for this. I could compile the code if I don't ...
To calculate the dipole moment in each bader's volume, I uncommented the line "IF (opts%dipole_flag) CALL multipole()" in main.f90. Then I tried to compile the source code including the multipole_mode.f90 in the Makefile. I used ifort compiler for this. I could compile the code if I don't ...