forked from lgcrego/Dynemol
-
Notifications
You must be signed in to change notification settings - Fork 0
/
formats.h
207 lines (104 loc) · 6.28 KB
/
formats.h
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
27 FORMAT("Powered by Master/MPI => total #_of tasks (processes) = ",I3)
28 FORMAT(t27,"=> threads per task = ",I3,/)
29 FORMAT(/,"DATE: ",A3,"/",I2,"/",I4," --- TIME: ",I2,"h:",I2,"min",/)
30 FORMAT(/,A,/)
40 FORMAT(/,"====================== Optimizing Parameters ==========================")
41 FORMAT(/,"MMsymbol | s | p | d | IP | zeta1 | zeta2 | k_WH")
42 FORMAT(A3,t13,I8,t21,I8,t29,I8,t37,I8,t45,I12,t57,I12,t69,I10)
421 FORMAT(A3,t17,I1,t25,I1,t33,I1,t41,I1,t49,I1,t61,I1,t73,I1)
43 FORMAT(/,"============================================================================")
44 FORMAT(/,">>> Reading Optmized EHT Parameters")
445 FORMAT(/,">>> Started with Optmized EHT Parameters: ")
45 FORMAT(A6,A6)
46 FORMAT(/,">>> Using Ad Hoc tuning ")
47 FORMAT(/,">>> Saving structure.log ",/)
48 FORMAT("Symbol | EHsymbol | residue | NoAt | Nvalen | Nzeta | n | spdf | IP | zeta1 | zeta2 | coef1 | coef2 | k_WH | V_shift")
50 FORMAT(/,1x,'# of cluster states = ',I5/, &
1x,'# of molecule states = ',I5/, &
1x,'# of unit cells = ',I2)
51 FORMAT(1x,'>>> PBC in use (',3I1,') <<<')
52 FORMAT(/,1x,'>>> Hamiltonian ',I4,' / ','time =',F8.4)
53 FORMAT(/,1x,'========= STARTING S_matrix =========')
54 FORMAT(1x,' >>> no PBC')
55 FORMAT(1x,'========= FINISHING S_matrix =========',/)
56 FORMAT(/,1x,'Initial state of the isolated molecule => ',I3)
57 FORMAT(1x,'checking normalization of wave-packet =',F9.6,',',F9.6)
58 FORMAT(1x,'Electrons in the Slater determinant = ',F9.3)
591 FORMAT(/,1x,'Energy of El-wavepacket state(',I3,') = ',F10.5,/)
592 FORMAT(/,1x,'Energy of Hl-wavepacket state(',I3,') = ',F10.5,/)
593 FORMAT(/,1x,'Energy of El-wvpckt state(',I3,') = ',F10.5,10x,'Energy of Hl-wvpckt state(',I3,') = ',F10.5,/)
60 FORMAT(1x,'norm of Psi(t) = ',F10.7)
61 FORMAT(1x,'>> AO_preprocess done <<')
62 FORMAT(/,'>>> EXCITED State Calculation ')
63 FORMAT(/,'>>> GROUND State Calculation ')
69 FORMAT(1x,'Sparsity of OVERLAP Mtrx = ',F10.5)
70 FORMAT(/,'>>> System Characteristics: ',A72)
71 FORMAT(1x,' >>> PBC in the X direction')
72 FORMAT(1x,' >>> PBC in the Y direction')
73 FORMAT(1x,'Sparsity of DIPOLE Mtrx =',3F7.4)
74 FORMAT(/,"====================== TDDFT-Casida Parameters ==========================")
75 FORMAT(/,"occupied state | unoccupied state | transition density ")
76 FORMAT(t6,I4,t26,I4,t49,F10.7)
100 FORMAT(I5,A4,F10.5,F10.5,F10.5)
101 FORMAT(F10.5,F10.5,F10.5,A3,A3,A3)
111 FORMAT(I5,3F12.6)
112 FORMAT(6E13.5)
113 FORMAT(I5,4F12.6)
120 FORMAT(/,1x,'Total number of orbitals = ',I6)
121 FORMAT(1x,A2,' atoms = ',I5)
122 FORMAT(/,1x,A3,' residues / atoms = ',I5,' / ',I5)
123 FORMAT(/,1x,A1,' fragment atoms = ',I5)
140 FORMAT(/,1x,'Total number of electrons = ',I6)
141 FORMAT(/,1x,'Total number of atoms = ',I6,' / # of flex atoms = ',I6)
142 FORMAT(/,1x,'Total number of QM atoms = ',I6)
143 FORMAT(/,1x,'Total number of MM atoms = ',I6,/)
153 FORMAT(/,1x,'======== STARTING DIPOLE MATRIX ANALYSIS =========')
154 FORMAT(1x,'DIPOLE Vector = (',3F8.4,') ==> ',F7.4,' Debye')
155 FORMAT(1x,'========= FINISHING DIPOLE MATRIX ANALYSIS ========',/)
156 FORMAT(1x,' >>> no DIPOLE')
157 FORMAT(/,1x,'N_of_Solvent_Molecules in DP_field = ',I4/)
158 FORMAT(/,1x,'N_of_Solute_Molecules in DP_field = ',I4/)
159 FORMAT(/,1x,'AdaptiveCost_GA / Mutation-Xing : ',I5,' /',I5)
160 FORMAT(/,1x,'Cost_GA : ',I5,' /',I5)
161 FORMAT(/,1x,'Cost_GA : ',I4,' /',I4 , F15.4 , a25)
162 FORMAT(/,1x,'Custo_CG : ',I5,' /',I5)
163 FORMAT(/,1x,'AdaptiveCost_GA / RND_Pop : ',I5,' /',I5)
165 FORMAT(1x,'========= ',A20,' =========')
166 FORMAT(1x,'truncation error = ',F8.5)
180 FORMAT(/,1x,'step = ',I6,' time = ',F7.4,a9)
181 FORMAT(1x,'step is = ',a3)
182 FORMAT(1x,'step tried = ',F7.4)
183 FORMAT(1x,'step did = ',F7.4)
184 FORMAT(1x,'step to try = ',F7.4)
185 FORMAT(1x,'truncation error = ',F10.7)
186 FORMAT(1x,'time = ',F9.5,' fs')
187 FORMAT(1x,'Sparsity of H_prime Mtrx = ',F10.5)
188 FORMAT(1x,'Polarizability Tensor diagonal elements = (',3F10.3,') Angs^3 ==> Average = ',F10.3,' Angs^3')
189 FORMAT(1x,'Polarizability Tensor diagonal elements = (',3F10.3,') a_Bohr^3 ==> Average = ',F10.3,' a_Bohr^3')
190 FORMAT(/,I2,' ', a20 , a30)
191 FORMAT(2F32.6/)
192 FORMAT(1x,'Global Minimun = ',I2,' / Cost(w/out overweight) = ',F12.6)
193 FORMAT(/,1x,"OPT_nmd_indx",/,6I,/,6I,/,6I,/,6I,/,6I,/,6I,/,6I,/,6I,/,6I,/,6I,/,6I,/,6I,/,6I,/,6I,/,6I)
194 FORMAT(/,1x," ==> done with Recursive steps")
200 FORMAT(1x,'Center of Mass Force (MO = ',I3,') = ',F10.7,' eV/Angs')
201 format(1x,'Number of atoms in ' , a3' = ',I6)
202 format(1x,'Number of bonds in ' ,a3 ' = ',I6)
203 format(1x,'Number of angles in ' ,a3 ' = ',I6)
204 format(1x,'Number of dihedrals in ' ,a3 ' = ',I6)
205 format(1x,'Number of defined/different AtomTypes = ',I3,'/',I3)
206 format(1x,'NonBonded FF type = ' , I6)
207 format(1x,'Combination Rule = ',I6)
208 format(1x,'Coulomb 1-4 scale = ',F7.4)
209 format(1x,'van der Walls 1-4 scale = ',F7.4)
210 format(/,1x,'OPT cost/original cost = ',F20.4,' / ',F20.4)
214 format(1x,'Number of Torsion DHDs in ' ,a3 ' = ',I6)
215 format(1x,'MM input format >>> ', A6 , ' <<<')
218 format(/,1x,'>>> Saving detailed GA cost info to opt.trunk/GA_cost_statement <<<' )
220 format(/,1x,'>>> Gaussian Cube done: ', 12I6 )
224 format(1x,'Number of Improper DHDs in ' ,a3 ' = ',I6)
225 format(1x,'Total MM_charge in ' ,a3 ' = ',F11.6)
230 format(/,1x,'>>> Saving Security Copy (ref:it/frame/t): ', 2I6 , F11.6 )
231 format(/,1x,'>>> Error detected in Toplogy file .....: Angle (',I4,',',I4,',',I4,')' )
232 format(/,1x,'>>> Degenerate Pairing Function in Topology file.....: ',I4,I4)
233 format(/,1x,'>>> Error detected in Toplogy file .....: Dihedral (',I4,',',I4,',',I4,',',I4,')' )
240 format(/,1x,'>>> Saving Configuration (counter/frame/time): ', 2I8 , F11.6 )