|
| subroutine | acepotcompute (natomc, nghostc, neic, neiatc, originc, nlistc, attypec, atposc, forcec, virialc, energyc, acedata_ptr) |
| | ...
|
| subroutine | acepotinitialize (ntypec, symbolc, nlen, cname, rcutc, acedata_ptr) |
| | ...
|
| subroutine | acepotfinalize (acedata_ptr) |
| | ...
|
Definition at line 31 of file ace_wrapper.F.
◆ acepotcompute()
| subroutine ace_wrapper::ace_interface::acepotcompute |
( |
integer(c_int), value | natomc, |
|
|
integer(c_int), value | nghostc, |
|
|
integer(c_int), value | neic, |
|
|
integer(c_int), dimension(0:natomc) | neiatc, |
|
|
integer(c_int), dimension(1:nghostc) | originc, |
|
|
integer(c_int), dimension(1:neic) | nlistc, |
|
|
integer(c_int), dimension(1:natomc + nghostc) | attypec, |
|
|
real(c_double), dimension(1:3*(natomc + nghostc)) | atposc, |
|
|
real(c_double), dimension(1:3*natomc) | forcec, |
|
|
real(c_double), dimension(1:6) | virialc, |
|
|
real(c_double), dimension(1:natomc) | energyc, |
|
|
type(c_ptr) | acedata_ptr ) |
...
- Parameters
-
| natomc | ... |
| nghostc | ... |
| neic | ... |
| neiatc | ... |
| originc | ... |
| nlistc | ... |
| attypec | ... |
| atposc | ... |
| forcec | ... |
| virialc | ... |
| energyc | ... |
| acedata_ptr | ... |
Definition at line 47 of file ace_wrapper.F.
◆ acepotinitialize()
| subroutine ace_wrapper::ace_interface::acepotinitialize |
( |
integer(c_int), value | ntypec, |
|
|
character(kind=c_char, len=1), dimension(*) | symbolc, |
|
|
integer(c_int), value | nlen, |
|
|
character(kind=c_char, len=1), dimension(*) | cname, |
|
|
real(c_double), dimension(1:ntypec, 1:ntypec) | rcutc, |
|
|
type(c_ptr) | acedata_ptr ) |
...
- Parameters
-
| ntypec | ... |
| symbolc | ... |
| nlen | ... |
| cname | ... |
| rcutc | ... |
| acedata_ptr | ... |
Definition at line 74 of file ace_wrapper.F.
◆ acepotfinalize()
| subroutine ace_wrapper::ace_interface::acepotfinalize |
( |
type(c_ptr) | acedata_ptr | ) |
|
The documentation for this interface was generated from the following file:
1.15.0