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formats.h
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formats.h
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27 FORMAT("Powered by Master/MPI => total #_of tasks (processes) = ",I4)
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 amplitude")
76 FORMAT(t6,I4,t23,I4,t40,F10.7,t56,a4)
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)
164 FORMAT(/,1x,'>>> repositioning basis <<<')
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,'Force at the Center of Mass (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,a4)
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 )