Merge pull request #128 from sharc-md/sharc3preview

Sharc3preview
sharc-md · Jul 1, 2024 · fed71ff · fed71ff
2 parents 3141f68 + 279df91
commit fed71ff
Show file tree

Hide file tree

Showing 3 changed files with 34 additions and 7 deletions.
diff --git a/bin/QMout_print.py b/bin/QMout_print.py
@@ -285,6 +285,7 @@ def main():
     parser.add_option('-D', dest='D', action='store_true', help="Diagonalize")
     parser.add_option('-S', dest='S', type=int, nargs=1, default=1, help="Initial state (Lowest=1)")
     parser.add_option('-t', dest='t', type=int, nargs=1, default=0, help="0 (default): for QM.out containing h,dm; 1: for QM.out containing only h")
+    parser.add_option('-L', dest='L', action='store_true', help="Format in a single line")
 
     #parser.add_option('-n', dest='n', type=int, nargs=1, default=3, help="Number of geometries to be generated (integer, default=3)")
     #parser.add_option('-r', dest='r', type=int, nargs=1, default=16661, help="Seed for the random number generator (integer, default=16661)")
@@ -331,11 +332,13 @@ def main():
     else:
         print("Target not defined.")
         exit()
-    sys.stderr.write('%s  %i  %i  %s\n' % (qmoutfile, QMin['nmstates'], QMin['natom'], target_list))
+    if not options.L:
+        sys.stderr.write('%s  %i  %i  %s\n' % (qmoutfile, QMin['nmstates'], QMin['natom'], target_list))
     QMout = read_QMout(qmoutfile, QMin['nmstates'], QMin['natom'], target_list)
 
-    sys.stderr.write('Number of states: %s\n' % (states))
-    sys.stderr.write('%5s  %11s %16s %12s %12s   %6s\n' % ('State', 'Label', 'E (E_h)', 'dE (eV)', 'f_osc', 'Spin'))
+    if not options.L:
+        sys.stderr.write('Number of states: %s\n' % (states))
+        sys.stderr.write('%5s  %11s %16s %12s %12s   %6s\n' % ('State', 'Label', 'E (E_h)', 'dE (eV)', 'f_osc', 'Spin'))
 
     if options.D:
         h, dm, U = transform(QMout['h'][0], QMout['dm'], None)
@@ -379,7 +382,8 @@ def main():
             else:
                 de = (e - energies[0]) * HARTREE_TO_EV
             string = '%5i %10s%02i %16.10f %12.8f %12.8f   %6.4f' % (istate + 1, IToMult[ist[0]][0], ist[1] - (ist[0] <= 2), e, de, fosc[-1], spin)
-            print(string)
+            if not options.L:
+                print(string)
     else:
         for istate in range(QMin['nmstates']):
             e = QMout['h'][0][istate][istate].real
@@ -405,8 +409,27 @@ def main():
             string = '%5i %10s%02i %16.10f %12.8f %12.8f   %6.4f' % (istate + 1, IToMult[m][0], s - (m <= 2), e, de, fosc[-1], m)
             if istate == initial:
                 string += ' #initial state'
-            print(string)
-
+            if not options.L:
+                print(string)
+
+    if options.L:
+        cwd=os.getcwd().split('/')[-1].split('_')[-1]
+
+        string = '%s ' % (cwd)
+        for i,e in enumerate(energies):
+            if not options.D:
+                m, s, ms = QMin['statemap'][i + 1]
+                if -2 * ms + 1 != m:
+                    continue
+            string += '%16.10f ' % e
+        for i,f in enumerate(fosc):
+            if not options.D:
+                m, s, ms = QMin['statemap'][i + 1]
+                if -2 * ms + 1 != m:
+                    continue
+            string += '%12.8f ' % f
+        #string += '\n'
+        print(string)
 
 
 

diff --git a/bin/SHARC_MOLCAS.py b/bin/SHARC_MOLCAS.py
@@ -2756,6 +2756,8 @@ def gettasks(QMin):
                 if not 'init' in QMin:
                     tasks.append(['rm', 'JOBOLD'])
             # ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+            if QMin['method']==5 and QMin['pdft-functional'] > -1:
+                tasks.append(['copy','Do_Rotate.txt',os.path.join(QMin['savedir'],'Do_Rotate.%i.txt' % (imult+1))])
             if 'ion' in QMin:
                 tasks.append(['copy', 'MOLCAS.RasOrb', 'MOLCAS.%i.RasOrb' % (imult + 1)])
             if 'molden' in QMin:
@@ -3173,6 +3175,8 @@ def writeMOLCASinput(tasks, QMin):
 
         elif task[0] == 'alaska':
             string += '&ALASKA\n'
+            if QMin['version'] >= 24.0:
+                string+='pold\n'
             if len(task)==2:
                 string+='root=%i\n' % (task[1])
             elif len(task)==3:

diff --git a/bin/setup_traj.py b/bin/setup_traj.py
@@ -1383,7 +1383,7 @@ def get_general():
                 print('Please input one of the following: %s!' % ([i for i in cando]))
         INFOS['gradcorrect'] = gct
         possible = ('nacdr' in Interfaces[INFOS['interface']]['features'])
-        if GradCorrect[gct]['name'] == 'ngh' and not possible:
+        if GradCorrect[gct]['name'] == 'ngt' and not possible:
             print('... but interface cannot provide non-adiabatic coupling vectors, turning option off.')
             INFOS['gradcorrect'] = 1
     else: