mirror of
https://github.com/pfloos/quack
synced 2024-07-25 12:17:35 +02:00
done
This commit is contained in:
parent
5871d6fad3
commit
bf43db038e
@ -2,4 +2,4 @@
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2 7 7 0 0
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2 7 7 0 0
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# Znuc x y z
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# Znuc x y z
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N 0. 0. 0.
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N 0. 0. 0.
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N 0. 0. 3.4
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N 0. 0. 2.0
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@ -53,6 +53,15 @@ INPUT=$1
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echo -e "\t" $RPA_evGW "\t" $GM_evGW "\t" $BSE1_evGW "\t" $BSE3_evGW
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echo -e "\t" $RPA_evGW "\t" $GM_evGW "\t" $BSE1_evGW "\t" $BSE3_evGW
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echo
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echo '*** Ec@qsGW information: RPA, GM, BSE1 & BSE3 ***'
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RPA_qsGW=`grep "RPA@qsGW correlation energy =" $INPUT | tail -1| cut -f2 -d"="`
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GM_qsGW=`grep "GM@qsGW correlation energy =" $INPUT | tail -1 | cut -f2 -d"="`
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BSE1_qsGW=`grep "BSE@qsGW correlation energy (singlet)" $INPUT | cut -f2 -d"="`
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BSE3_qsGW=`grep "BSE@qsGW correlation energy (triplet)" $INPUT | cut -f2 -d"="`
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echo -e "\t" $RPA_qsGW "\t" $GM_qsGW "\t" $BSE1_qsGW "\t" $BSE3_qsGW
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echo
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echo
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echo '*** CIS and TDHF excitation energy (singlet & triplet) ***'
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echo '*** CIS and TDHF excitation energy (singlet & triplet) ***'
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CIS1_1=`grep "| 1 |" $INPUT | head -1 | cut -f3 -d"|"`
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CIS1_1=`grep "| 1 |" $INPUT | head -1 | cut -f3 -d"|"`
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78
input/basis
78
input/basis
@ -1,38 +1,58 @@
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1 6
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1 6
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S 8 1.00
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S 8 1.00
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1469.0000000 0.0007660
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9046.0000000 0.0007000
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220.5000000 0.0058920
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1357.0000000 0.0053890
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50.2600000 0.0296710
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309.3000000 0.0274060
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14.2400000 0.1091800
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87.7300000 0.1032070
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4.5810000 0.2827890
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28.5600000 0.2787230
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1.5800000 0.4531230
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10.2100000 0.4485400
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0.5640000 0.2747740
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3.8380000 0.2782380
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0.0734500 0.0097510
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0.7466000 0.0154400
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S 8 1.00
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S 8 1.00
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1469.0000000 -0.0001200
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9046.0000000 -0.0001530
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220.5000000 -0.0009230
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1357.0000000 -0.0012080
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50.2600000 -0.0046890
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309.3000000 -0.0059920
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14.2400000 -0.0176820
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87.7300000 -0.0245440
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4.5810000 -0.0489020
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28.5600000 -0.0674590
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1.5800000 -0.0960090
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10.2100000 -0.1580780
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0.5640000 -0.1363800
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3.8380000 -0.1218310
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0.0734500 0.5751020
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0.7466000 0.5490030
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S 1 1.00
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S 1 1.00
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0.0280500 1.0000000
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0.2248000 1.0000000
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P 3 1.00
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P 3 1.00
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1.5340000 0.0227840
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13.5500000 0.0399190
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0.2749000 0.1391070
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2.9170000 0.2171690
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0.0736200 0.5003750
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0.7973000 0.5103190
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P 1 1.00
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P 1 1.00
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0.0240300 1.0000000
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0.2185000 1.0000000
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D 1 1.00
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D 1 1.00
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0.1239000 1.0000000
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0.8170000 1.0000000
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2 3
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2 6
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S 3 1.00
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S 8 1.00
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13.0100000 0.0196850
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9046.0000000 0.0007000
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1.9620000 0.1379770
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1357.0000000 0.0053890
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0.4446000 0.4781480
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309.3000000 0.0274060
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87.7300000 0.1032070
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28.5600000 0.2787230
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10.2100000 0.4485400
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3.8380000 0.2782380
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0.7466000 0.0154400
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S 8 1.00
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9046.0000000 -0.0001530
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1357.0000000 -0.0012080
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309.3000000 -0.0059920
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87.7300000 -0.0245440
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28.5600000 -0.0674590
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10.2100000 -0.1580780
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3.8380000 -0.1218310
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0.7466000 0.5490030
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S 1 1.00
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S 1 1.00
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0.1220000 1.0000000
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0.2248000 1.0000000
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P 3 1.00
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13.5500000 0.0399190
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2.9170000 0.2171690
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0.7973000 0.5103190
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P 1 1.00
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P 1 1.00
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0.7270000 1.0000000
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0.2185000 1.0000000
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D 1 1.00
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0.8170000 1.0000000
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@ -9,6 +9,6 @@
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# GF2 GF3
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# GF2 GF3
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F F
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F F
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# G0W0 evGW qsGW
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# G0W0 evGW qsGW
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T F F
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T F T
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# MCMP2
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# MCMP2
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F
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F
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@ -1,5 +1,5 @@
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# nAt nEla nElb nCore nRyd
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# nAt nEla nElb nCore nRyd
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2 2 2 0 0
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2 7 7 0 0
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# Znuc x y z
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# Znuc x y z
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Li 0. 0. 0.
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N 0. 0. 0.
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H 0. 0. 3.9
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N 0. 0. 2.0
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78
input/weight
78
input/weight
@ -1,38 +1,58 @@
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1 6
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1 6
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S 8 1.00
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S 8 1.00
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1469.0000000 0.0007660
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9046.0000000 0.0007000
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220.5000000 0.0058920
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1357.0000000 0.0053890
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50.2600000 0.0296710
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309.3000000 0.0274060
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14.2400000 0.1091800
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87.7300000 0.1032070
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4.5810000 0.2827890
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28.5600000 0.2787230
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1.5800000 0.4531230
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10.2100000 0.4485400
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0.5640000 0.2747740
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3.8380000 0.2782380
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0.0734500 0.0097510
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0.7466000 0.0154400
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S 8 1.00
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S 8 1.00
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1469.0000000 -0.0001200
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9046.0000000 -0.0001530
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220.5000000 -0.0009230
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1357.0000000 -0.0012080
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50.2600000 -0.0046890
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309.3000000 -0.0059920
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14.2400000 -0.0176820
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87.7300000 -0.0245440
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4.5810000 -0.0489020
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28.5600000 -0.0674590
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1.5800000 -0.0960090
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10.2100000 -0.1580780
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0.5640000 -0.1363800
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3.8380000 -0.1218310
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0.0734500 0.5751020
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0.7466000 0.5490030
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S 1 1.00
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S 1 1.00
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0.0280500 1.0000000
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0.2248000 1.0000000
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P 3 1.00
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P 3 1.00
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1.5340000 0.0227840
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13.5500000 0.0399190
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0.2749000 0.1391070
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2.9170000 0.2171690
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0.0736200 0.5003750
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0.7973000 0.5103190
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P 1 1.00
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P 1 1.00
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0.0240300 1.0000000
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0.2185000 1.0000000
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D 1 1.00
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D 1 1.00
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0.1239000 1.0000000
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0.8170000 1.0000000
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2 3
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2 6
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S 3 1.00
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S 8 1.00
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13.0100000 0.0196850
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9046.0000000 0.0007000
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1.9620000 0.1379770
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1357.0000000 0.0053890
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0.4446000 0.4781480
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309.3000000 0.0274060
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87.7300000 0.1032070
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28.5600000 0.2787230
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10.2100000 0.4485400
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3.8380000 0.2782380
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0.7466000 0.0154400
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S 8 1.00
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9046.0000000 -0.0001530
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1357.0000000 -0.0012080
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309.3000000 -0.0059920
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87.7300000 -0.0245440
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28.5600000 -0.0674590
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10.2100000 -0.1580780
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3.8380000 -0.1218310
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0.7466000 0.5490030
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S 1 1.00
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S 1 1.00
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0.1220000 1.0000000
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0.2248000 1.0000000
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P 3 1.00
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13.5500000 0.0399190
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2.9170000 0.2171690
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0.7973000 0.5103190
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P 1 1.00
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P 1 1.00
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0.7270000 1.0000000
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0.2185000 1.0000000
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D 1 1.00
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0.8170000 1.0000000
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@ -61,16 +61,16 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,Hc,J,K,F,Sig
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write(*,'(2X,A10,I3)') 'Iteration ',nSCF
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write(*,'(2X,A10,I3)') 'Iteration ',nSCF
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write(*,'(2X,A19,F15.5)')'max(|FPS - SPF|) = ',Conv
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write(*,'(2X,A19,F15.5)')'max(|FPS - SPF|) = ',Conv
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write(*,*)'-------------------------------------------'
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write(*,*)'-------------------------------------------'
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write(*,'(2X,A27,F15.6)') 'qsGW HOMO energy (eV):',eGW(HOMO)*HaToeV
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write(*,'(2X,A30,F15.6)') 'qsGW HOMO energy (eV):',eGW(HOMO)*HaToeV
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write(*,'(2X,A27,F15.6)') 'qsGW LUMO energy (eV):',eGW(LUMO)*HaToeV
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write(*,'(2X,A30,F15.6)') 'qsGW LUMO energy (eV):',eGW(LUMO)*HaToeV
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write(*,'(2X,A27,F15.6)') 'qsGW HOMO-LUMO gap (eV):',Gap*HaToeV
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write(*,'(2X,A30,F15.6)') 'qsGW HOMO-LUMO gap (eV):',Gap*HaToeV
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write(*,*)'-------------------------------------------'
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write(*,*)'-------------------------------------------'
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write(*,'(2X,A27,F15.6)') 'qsGW total energy =',EqsGW + ENuc
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write(*,'(2X,A30,F15.6)') 'qsGW total energy =',EqsGW + ENuc
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write(*,'(2X,A27,F15.6)') 'qsGW GM total energy =',EqsGW + ENuc + EcGM
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write(*,'(2X,A30,F15.6)') 'qsGW GM total energy =',EqsGW + ENuc + EcGM
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write(*,'(2X,A27,F15.6)') 'qsGW exchange energy =',Ex
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write(*,'(2X,A30,F15.6)') 'qsGW exchange energy =',Ex
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write(*,'(2X,A27,F15.6)') 'qsGW correlation energy =',Ec
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write(*,'(2X,A30,F15.6)') 'qsGW correlation energy =',Ec
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write(*,'(2X,A27,F15.6)') 'RPA@qsGW correlation energy =',EcRPA
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write(*,'(2X,A30,F15.6)') 'RPA@qsGW correlation energy =',EcRPA
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write(*,'(2X,A27,F15.6)') 'GM@qsGW correlation energy =',EcGM
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write(*,'(2X,A30,F15.6)') 'GM@qsGW correlation energy =',EcGM
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write(*,*)'-------------------------------------------'
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write(*,*)'-------------------------------------------'
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write(*,*)
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write(*,*)
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