rsp_soppaccexci - OpenGrok cross reference for /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/rsp_soppaccexci

76    GREP="egrep -a"
78    GREP="egrep"
81 if $GREP -q "not implemented for parallel calculations" $log; then
87 CRIT1=`$GREP "O * 1 * 8\.0000 * 26 * 14 * \[9s4p1d\|3s2p1d\]" $log | wc -l`
88 CRIT2=`$GREP "H * 2 * 1\.0000 * 7 * 5 * \[4s1p\|2s1p\]" $log | wc -l`
89 CRIT3=`$GREP "total\: * 3 * 10\.0000 * 40 * 24" $log | wc -l`
90 CRIT4=`$GREP "Spherical harmonic basis used\." $log | wc -l`
96 CRIT1=`$GREP "Total number of coordinates\: * 9" $log | wc -l`
97 CRIT2=`$GREP "1 * x * (0| )\.0000000000" $log | wc -l`
98 CRIT3=`$GREP "2 * y * (\-0|\-)\.2249058930" $log | wc -l`
99 CRIT4=`$GREP "3 * z * (0| )\.0000000000" $log | wc -l`
100 CRIT5=`$GREP "4 * x * 1\.4523500000" $log | wc -l`
101 CRIT6=`$GREP "5 * y * (0| )\.8996230000" $log | wc -l`
102 CRIT7=`$GREP "6 * z * (0| )\.0000000000" $log | wc -l`
103 CRIT8=`$GREP "7 * x * \-1\.4523500000" $log | wc -l`
104 CRIT9=`$GREP "8 * y * (0| )\.8996230000" $log | wc -l`
105 CRIT10=`$GREP "9 * z * (0| )\.0000000000" $log | wc -l`
112 CRIT1=`$GREP "Total SCF   energy\: * \-76\.025681483" $log | wc -l`
113 CRIT2=`$GREP "Total MP2   energy\: * \-76\.2306668" $log | wc -l`
114 CRIT3=`$GREP "Total CCSD  energy\: * \-76\.2400019" $log | wc -l`
120 CRIT1=`$GREP "SOPPA\(CCSD\) \: * Second Order Polarization Propagator Approximation" $log | wc -l`
121 CRIT2=`$GREP "2 Excitation energies are calculated for symmetry no\. * [1-4]" $log | wc -l`
122 CRIT3=`$GREP "1 property residues are calculated with labels\:" $log | wc -l`
128 CRIT1=`$GREP "\@ *STATE NO\: * 1 \*TRANSITION MOMENT\: (\-0| \-| 0|  )\.60797... * \*ENERGY\(eV\)\:…
129 CRIT2=`$GREP "\@ *STATE NO\: * 2 \*TRANSITION MOMENT\: (\-0| \-| 0|  )\.53461... * \*ENERGY\(eV\)\:…
130 CRIT3=`$GREP "\@ *STATE NO\: * 1 \*TRANSITION MOMENT\: (\-0| \-| 0|  )\.49698... * \*ENERGY\(eV\)\:…
131 CRIT4=`$GREP "\@ *STATE NO\: * 2 \*TRANSITION MOMENT\: (\-0| \-| 0|  )\.90824... * \*ENERGY\(eV\)\:…
132 CRIT5=`$GREP "\@ *STATE NO\: * 1 \*TRANSITION MOMENT\: (\-0| \-| 0|  )\.36132... * \*ENERGY\(eV\)\:…
133 CRIT6=`$GREP "\@ *STATE NO\: * 2 \*TRANSITION MOMENT\: (\-0| \-| 0|  )\.34513... * \*ENERGY\(eV\)\:…
139 CRIT1=`$GREP "\@ *Excitation energy \: * (0| )\.384366" $log | wc -l`
140 CRIT2=`$GREP "\@ *Total energy \: * \-75\.641315" $log | wc -l`
141 CRIT3=`$GREP "\@ *SOPPA * p\-h * weight in excitation operator\: * 95\.20 \%" $log | wc -l`
142 CRIT4=`$GREP "\@ *SOPPA 2p\-2h weight in excitation operator\: * 4\.80 \%" $log | wc -l`
143 CRIT5=`$GREP "\@ *Oscillator strength \(LENGTH\) * \: * 9\.471.*(D|E)\-02" $log | wc -l`
144 CRIT6=`$GREP "Transition moment.* \-*0*\.6079" $log | wc -l`
150 CRIT1=`$GREP "\@ *Excitation energy \: * (0| )\.641784" $log | wc -l`
151 CRIT2=`$GREP "\@ *Total energy \: * \-75\.383897" $log | wc -l`
152 CRIT3=`$GREP "\@ *SOPPA * p\-h * weight in excitation operator\: * 95\.95 \%" $log | wc -l`
153 CRIT4=`$GREP "\@ *SOPPA 2p\-2h weight in excitation operator\: * 4\.05 \%" $log | wc -l`
154 CRIT5=`$GREP "\@ *Oscillator strength \(LENGTH\) * \: * (0| )\.1222" $log | wc -l`
155 CRIT6=`$GREP "Transition moment.* \-*0*\.5346" $log | wc -l`
161 CRIT1=`$GREP "\@ *Excitation energy \: * (0| )\.459921" $log | wc -l`
162 CRIT2=`$GREP "\@ *Total energy \: * \-75\.565760" $log | wc -l`
163 CRIT3=`$GREP "\@ *SOPPA * p\-h * weight in excitation operator\: * 95\.51 \%" $log | wc -l`
164 CRIT4=`$GREP "\@ *SOPPA 2p\-2h weight in excitation operator\: * 4\.49 \%" $log | wc -l`
165 CRIT5=`$GREP "\@ *Oscillator strength \(LENGTH\) * \: * 7\.5733.*(D|E)\-02" $log | wc -l`
166 CRIT6=`$GREP "Transition moment.* \-*0*\.4969" $log | wc -l`
172 CRIT1=`$GREP "\@ *Excitation energy \: * (0| )\.530935" $log | wc -l`
173 CRIT2=`$GREP "\@ *Total energy \: * \-75\.494746" $log | wc -l`
174 CRIT3=`$GREP "\@ *SOPPA * p\-h * weight in excitation operator\: * 96\.53 \%" $log | wc -l`
175 CRIT4=`$GREP "\@ *SOPPA 2p\-2h weight in excitation operator\: * 3\.47 \%" $log | wc -l`
176 CRIT5=`$GREP "\@ *Oscillator strength \(LENGTH\) * \: * (0| )\.2919" $log | wc -l`
177 CRIT6=`$GREP "Transition moment.* \-*0*\.9082" $log | wc -l`
183 CRIT1=`$GREP "\@ *Excitation energy \: * (0| )\.286743" $log | wc -l`
184 CRIT2=`$GREP "\@ *Total energy \: * \-75\.738938" $log | wc -l`
185 CRIT3=`$GREP "\@ *SOPPA * p\-h * weight in excitation operator\: * 95\.24 \%" $log | wc -l`
186 CRIT4=`$GREP "\@ *SOPPA 2p\-2h weight in excitation operator\: * 4\.76 \%" $log | wc -l`
187 CRIT5=`$GREP "\@ *Oscillator strength \(LENGTH\) * \: * 2\.495.*(D|E)\-02" $log | wc -l`
188 CRIT6=`$GREP "Transition moment.* \-*0*\.3613" $log | wc -l`
194 CRIT1=`$GREP "\@ *Excitation energy \: * (0| )\.848057" $log | wc -l`
195 CRIT2=`$GREP "\@ *Total energy \: * \-75\.177624" $log | wc -l`
196 CRIT3=`$GREP "\@ *SOPPA * p\-h * weight in excitation operator\: * 94\.66 \%" $log | wc -l`
197 CRIT4=`$GREP "\@ *SOPPA 2p\-2h weight in excitation operator\: * 5\.34 \%" $log | wc -l`
198 CRIT5=`$GREP "\@ *Oscillator strength \(LENGTH\) * \: * 6\.734.*(D|E)\-02" $log | wc -l`
199 CRIT6=`$GREP "Transition moment.* \-*0*\.3451" $log | wc -l`
205 CRIT1=`$GREP "\@ *Excitation energy \: * (0| )\.360673" $log | wc -l`
206 CRIT2=`$GREP "\@ *Total energy \: * \-75\.665008" $log | wc -l`
207 CRIT3=`$GREP "\@ *SOPPA * p\-h * weight in excitation operator\: * 95\.49 \%" $log | wc -l`
208 CRIT4=`$GREP "\@ *SOPPA 2p\-2h weight in excitation operator\: * 4\.51 \%" $log | wc -l`
214 CRIT1=`$GREP "\@ *Excitation energy \: * (0| )\.784308" $log | wc -l`
215 CRIT2=`$GREP "\@ *Total energy \: * \-75\.241373" $log | wc -l`
216 CRIT3=`$GREP "\@ *SOPPA * p\-h * weight in excitation operator\: * 94\.96 \%" $log | wc -l`
217 CRIT4=`$GREP "\@ *SOPPA 2p\-2h weight in excitation operator\: * 5\.04 \%" $log | wc -l`