| | | | Path |
---|
| M | | | lib/qmmm/README |
| A | | (dir) | lib/qmmm/example-ec/ |
| A | | | lib/qmmm/example-ec/README |
| A | | (dir) | lib/qmmm/example-ec/mm-master/ |
| P | | | lib/qmmm/example-ec/mm-master/data.water Copied from lib/qmmm/example1/mm-master/data.water |
| P | | | lib/qmmm/example-ec/mm-master/water.in Copied from lib/qmmm/example1/mm-master/water.in |
| A | | (dir) | lib/qmmm/example-ec/mm-slave/ |
| A | | | lib/qmmm/example-ec/mm-slave/data.single_water |
| P | | | lib/qmmm/example-ec/mm-slave/water_single.in Copied from lib/qmmm/example1/mm-slave/water_single.in |
| A | | (dir) | lib/qmmm/example-ec/qm-pw/ |
| A | | (dir) | lib/qmmm/example-ec/qm-pw/pseudo/ |
| A | | | lib/qmmm/example-ec/qm-pw/pseudo/H.blyp-vbc.UPF |
| P | | | lib/qmmm/example-ec/qm-pw/pseudo/H.pbe-van_ak.UPF Copied from lib/qmmm/example1/qm-pw/pseudo/H.pbe-van_ak.UPF |
| A | | | lib/qmmm/example-ec/qm-pw/pseudo/O.blyp-mt.UPF |
| P | | | lib/qmmm/example-ec/qm-pw/pseudo/O.pbe-van_bm.UPF Copied from lib/qmmm/example1/qm-pw/pseudo/O.pbe-van_bm.UPF |
| P | | | lib/qmmm/example-ec/qm-pw/water.in Copied from lib/qmmm/example1/qm-pw/water.in |
| P | | | lib/qmmm/example-ec/qmmm.inp Copied from lib/qmmm/example1/qmmm.inp |
| A | | (dir) | lib/qmmm/example-mc/ |
| A | | | lib/qmmm/example-mc/README |
| V | | (dir) | lib/qmmm/{example-mc/mm-master/ ← example1/mm-master} |
| V | | | lib/qmmm/{example-mc ← example1}/mm-master/data.water |
| V | | | lib/qmmm/{example-mc ← example1}/mm-master/water.in |
| V | | (dir) | lib/qmmm/{example-mc/mm-slave/ ← example1/mm-slave} |
| V | | | lib/qmmm/{example-mc ← example1}/mm-slave/data.single_water |
| V | | | lib/qmmm/{example-mc ← example1}/mm-slave/water_single.in |
| V | | (dir) | lib/qmmm/{example-mc/qm-pw/ ← example1/qm-pw} |
| V | | (dir) | lib/qmmm/{example-mc/qm-pw/pseudo/ ← example1/qm-pw/pseudo} |
| V | | | lib/qmmm/{example-mc ← example1}/qm-pw/pseudo/H.pbe-van_ak.UPF |
| V | | | lib/qmmm/{example-mc ← example1}/qm-pw/pseudo/O.pbe-van_bm.UPF |
| V | | | lib/qmmm/{example-mc ← example1}/qm-pw/water.in |
| V | | | lib/qmmm/{example-mc ← example1}/qmmm.inp |
| D | | | lib/qmmm/example1 |
| V | | (dir) | lib/qmmm/{example1/mm-master/ → example-mc/mm-master} |
| P | | | lib/qmmm/example1/mm-master/data.water Deleted after being copied to multiple locations: lib/qmmm/example-ec/mm-master/data.water lib/qmmm/example-mc/mm-master/data.water |
| P | | | lib/qmmm/example1/mm-master/water.in Deleted after being copied to multiple locations: lib/qmmm/example-ec/mm-master/water.in lib/qmmm/example-mc/mm-master/water.in |
| V | | (dir) | lib/qmmm/{example1/mm-slave/ → example-mc/mm-slave} |
| V | | | lib/qmmm/{example1 → example-mc}/mm-slave/data.single_water |
| P | | | lib/qmmm/example1/mm-slave/water_single.in Deleted after being copied to multiple locations: lib/qmmm/example-ec/mm-slave/water_single.in lib/qmmm/example-mc/mm-slave/water_single.in |
| V | | (dir) | lib/qmmm/{example1/qm-pw/ → example-mc/qm-pw} |
| V | | (dir) | lib/qmmm/{example1/qm-pw/pseudo/ → example-mc/qm-pw/pseudo} |
| P | | | lib/qmmm/example1/qm-pw/pseudo/H.pbe-van_ak.UPF Deleted after being copied to multiple locations: lib/qmmm/example-ec/qm-pw/pseudo/H.pbe-van_ak.UPF lib/qmmm/example-mc/qm-pw/pseudo/H.pbe-van_ak.UPF |
| P | | | lib/qmmm/example1/qm-pw/pseudo/O.pbe-van_bm.UPF Deleted after being copied to multiple locations: lib/qmmm/example-ec/qm-pw/pseudo/O.pbe-van_bm.UPF lib/qmmm/example-mc/qm-pw/pseudo/O.pbe-van_bm.UPF |
| P | | | lib/qmmm/example1/qm-pw/water.in Deleted after being copied to multiple locations: lib/qmmm/example-ec/qm-pw/water.in lib/qmmm/example-mc/qm-pw/water.in |
| P | | | lib/qmmm/example1/qmmm.inp Deleted after being copied to multiple locations: lib/qmmm/example-ec/qmmm.inp lib/qmmm/example-mc/qmmm.inp |
| M | | | lib/qmmm/pwqmmm.c |
| M | | | src/USER-QMMM/fix_qmmm.cpp |
| M | | | src/USER-QMMM/fix_qmmm.h |