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added input to aimd datafiles...EJB

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This commit is contained in:
Eric Bylaska 2015-10-29 19:29:42 +00:00
parent 1c801b53c2
commit 0352f6bfef
1 changed files with 64 additions and 3 deletions
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67
src/nwpw/nwpw_input.F
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@ -15,7 +15,7 @@ c
c
integer ind ! Index of matched directive
integer num_dirs ! No. of known directives
parameter (num_dirs = 113)
parameter (num_dirs = 119)
character*30 dirs(num_dirs)
character*255 test
data dirs / 'simulation_cell',
@ -90,11 +90,17 @@ c
> 'balance',
> 'nobalance',
> 'bo_steps',
> 'mc_steps',
> 'bo_time_step',
> 'bo_algorithm',
> 'bo_fake_mass',
> 'scaling',
> 'xyz_filename',
> 'ion_motion_filename',
> 'emotion_filename',
> 'hmotion_filename',
> 'omotion_filename',
> 'eigmotion_filename',
> 'np_dimensions',
> 'spin_orbit',
> 'spin-orbit',
@ -195,7 +201,9 @@ c
> 1900,2200,2300,2400,2500,2600,2700,2800,
> 2900,3000,3700,3800,3900,3900,4000,1805,1806,1807,1808,
> 4100,4200,4300,4400,4500,4600,4700,4800,4900,5000,5100,
> 5200,5300, 5400,5500,5600,5650,5700,5800,5900,6000,6000,
> 5200,5300,5400,5400,5500,5600,5650,5700,
> 5800,5810,5820,5830,5840,5850,
> 5900,6000,6000,
> 2750,6090,6100,1809,6200,6300,6400,6500,1510,6600,1807,
> 6700,6800,6900,7000,4250,7100,7200,7300,7400,7500,7600,
> 7700,7800,7900,8000,8100,6650,8200,8300,8400,
@ -1174,7 +1182,60 @@ c
> .and.rtdb_cput(rtdb,'nwpw:xyz_filename',1,cell_name(1:ind))
if (.not.value)
> call errquit('nwpw_input: writing ', 5800, RTDB_ERR)
goto 10
c
c ion_motion_filename
c
5810 if (.not. inp_a(cell_name)) goto 10
ind = index(cell_name,' ') - 1
value = rtdb_cput(rtdb,'cpmd:ion_motion_filename',1,
> cell_name(1:ind))
> .and. rtdb_cput(rtdb,'nwpw:ion_motion_filename',1,
> cell_name(1:ind))
if (.not.value)
> call errquit('nwpw_input: writing ', 5810, RTDB_ERR)
goto 10
c
c emotion_filename
c
5820 if (.not. inp_a(cell_name)) goto 10
ind = index(cell_name,' ') - 1
value = rtdb_cput(rtdb,'cpmd:emotion_filename',1,cell_name(1:ind))
> .and. rtdb_cput(rtdb,'nwpw:emotion_filename',1,cell_name(1:ind))
if (.not.value)
> call errquit('nwpw_input: writing ', 5820, RTDB_ERR)
goto 10
c
c hmotion_filename
c
5830 if (.not. inp_a(cell_name)) goto 10
ind = index(cell_name,' ') - 1
value = rtdb_cput(rtdb,'cpmd:hmotion_filename',1,cell_name(1:ind))
> .and. rtdb_cput(rtdb,'nwpw:hmotion_filename',1,cell_name(1:ind))
if (.not.value)
> call errquit('nwpw_input: writing ', 5830, RTDB_ERR)
goto 10
c
c omotion_filename
c
5840 if (.not. inp_a(cell_name)) goto 10
ind = index(cell_name,' ') - 1
value = rtdb_cput(rtdb,'cpmd:omotion_filename',1,cell_name(1:ind))
> .and. rtdb_cput(rtdb,'nwpw:omotion_filename',1,cell_name(1:ind))
if (.not.value)
> call errquit('nwpw_input: writing ', 5840, RTDB_ERR)
goto 10
c
c eigmotion_filename
c
5850 if (.not. inp_a(cell_name)) goto 10
ind = index(cell_name,' ') - 1
value = rtdb_cput(rtdb,'cpmd:eigmotion_filename',1,
> cell_name(1:ind))
> .and. rtdb_cput(rtdb,'nwpw:eigmotion_filename',1,
> cell_name(1:ind))
if (.not.value)
> call errquit('nwpw_input: writing ', 5850, RTDB_ERR)
goto 10
c