1 ////////////////////////////////////////////////////////////////////////////////
2 //
3 // Copyright (c) 2008 The Regents of the University of California
4 //
5 // This file is part of Qbox
6 //
7 // Qbox is distributed under the terms of the GNU General Public License
8 // as published by the Free Software Foundation, either version 2 of
9 // the License, or (at your option) any later version.
10 // See the file COPYING in the root directory of this distribution
11 // or <http://www.gnu.org/licenses/>.
12 //
13 ////////////////////////////////////////////////////////////////////////////////
14 //
15 // RunCmd.cpp
16 //
17 ////////////////////////////////////////////////////////////////////////////////
18
19 #include "RunCmd.h"
20 #include<iostream>
21 using namespace std;
22 #include "BOSampleStepper.h"
23 #include "CPSampleStepper.h"
24
25 #include<ctime>
26 #include<cassert>
27
action(int argc,char ** argv)28 int RunCmd::action(int argc, char **argv)
29 {
30 if ( argc < 2 || argc > 5)
31 {
32 if ( ui->onpe0() )
33 {
34 cout << " use: run [-atomic_density] niter" << endl;
35 cout << " run [-atomic_density] niter nitscf" << endl;
36 cout << " run [-atomic_density] niter nitscf nite" << endl;
37 }
38 return 1;
39 }
40
41 if ( s->wf.nst() == 0 )
42 {
43 if ( ui->onpe0() )
44 cout << " RunCmd: no states, cannot run" << endl;
45 return 1;
46 }
47 if ( s->wf.ecut() == 0.0 )
48 {
49 if ( ui->onpe0() )
50 cout << " RunCmd: ecut = 0.0, cannot run" << endl;
51 return 1;
52 }
53 if ( s->wf.cell().volume() == 0.0 )
54 {
55 if ( ui->onpe0() )
56 cout << " RunCmd: volume = 0.0, cannot run" << endl;
57 return 1;
58 }
59
60 SampleStepper* stepper;
61
62 int iarg = 1;
63 bool atomic_density = false;
64 if ( !strcmp(argv[iarg],"-atomic_density") )
65 {
66 atomic_density = true;
67 iarg++;
68 argc--;
69 }
70
71 int niter = atoi(argv[iarg]);
72 int nite = 0;
73 int nitscf = 1;
74 if ( argc == 3 )
75 {
76 // run niter nitscf
77 nitscf = atoi(argv[iarg+1]);
78 }
79 else if ( argc == 4 )
80 {
81 // run niter nitscf nite
82 nitscf = atoi(argv[iarg+1]);
83 nite = atoi(argv[iarg+2]);
84 }
85
86 s->extforces.setup(s->atoms);
87
88 if ( s->ctrl.wf_dyn == "MD" )
89 stepper = new CPSampleStepper(*s);
90 else
91 stepper = new BOSampleStepper(*s,nitscf,nite);
92
93 assert(stepper!=0);
94 stepper->set_iter_cmd(s->ctrl.iter_cmd);
95 stepper->set_iter_cmd_period(s->ctrl.iter_cmd_period);
96
97 if ( atomic_density )
98 stepper->initialize_density();
99
100 s->wf.info(cout,"wavefunction");
101 stepper->step(niter);
102
103 // Delete wave function velocity if not using atoms_dyn = MD
104 if ( s->ctrl.atoms_dyn != "MD" )
105 {
106 if ( s->wfv != 0 )
107 delete s->wfv;
108 s->wfv = 0;
109 }
110
111 delete stepper;
112
113 return 0;
114 }
115