From 0352f6bfef2c07f3adbadb61a7b5d279bc8defe0 Mon Sep 17 00:00:00 2001 From: Eric Bylaska Date: Thu, 29 Oct 2015 19:29:42 +0000 Subject: [PATCH] added input to aimd datafiles...EJB --- src/nwpw/nwpw_input.F | 67 +++++++++++++++++++++++++++++++++++++++++-- 1 file changed, 64 insertions(+), 3 deletions(-) diff --git a/src/nwpw/nwpw_input.F b/src/nwpw/nwpw_input.F index bc9d467326..5e12c7a38c 100644 --- a/src/nwpw/nwpw_input.F +++ b/src/nwpw/nwpw_input.F @@ -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