mirror of
https://github.com/pfloos/quack
synced 2024-11-05 05:33:50 +01:00
done
This commit is contained in:
parent
5871d6fad3
commit
bf43db038e
@ -2,4 +2,4 @@
|
|||||||
2 7 7 0 0
|
2 7 7 0 0
|
||||||
# Znuc x y z
|
# Znuc x y z
|
||||||
N 0. 0. 0.
|
N 0. 0. 0.
|
||||||
N 0. 0. 3.4
|
N 0. 0. 2.0
|
||||||
|
|||||||
@ -53,6 +53,15 @@ INPUT=$1
|
|||||||
|
|
||||||
echo -e "\t" $RPA_evGW "\t" $GM_evGW "\t" $BSE1_evGW "\t" $BSE3_evGW
|
echo -e "\t" $RPA_evGW "\t" $GM_evGW "\t" $BSE1_evGW "\t" $BSE3_evGW
|
||||||
|
|
||||||
|
echo
|
||||||
|
echo '*** Ec@qsGW information: RPA, GM, BSE1 & BSE3 ***'
|
||||||
|
RPA_qsGW=`grep "RPA@qsGW correlation energy =" $INPUT | tail -1| cut -f2 -d"="`
|
||||||
|
GM_qsGW=`grep "GM@qsGW correlation energy =" $INPUT | tail -1 | cut -f2 -d"="`
|
||||||
|
BSE1_qsGW=`grep "BSE@qsGW correlation energy (singlet)" $INPUT | cut -f2 -d"="`
|
||||||
|
BSE3_qsGW=`grep "BSE@qsGW correlation energy (triplet)" $INPUT | cut -f2 -d"="`
|
||||||
|
|
||||||
|
echo -e "\t" $RPA_qsGW "\t" $GM_qsGW "\t" $BSE1_qsGW "\t" $BSE3_qsGW
|
||||||
|
|
||||||
echo
|
echo
|
||||||
echo '*** CIS and TDHF excitation energy (singlet & triplet) ***'
|
echo '*** CIS and TDHF excitation energy (singlet & triplet) ***'
|
||||||
CIS1_1=`grep "| 1 |" $INPUT | head -1 | cut -f3 -d"|"`
|
CIS1_1=`grep "| 1 |" $INPUT | head -1 | cut -f3 -d"|"`
|
||||||
|
|||||||
78
input/basis
78
input/basis
@ -1,38 +1,58 @@
|
|||||||
1 6
|
1 6
|
||||||
S 8 1.00
|
S 8 1.00
|
||||||
1469.0000000 0.0007660
|
9046.0000000 0.0007000
|
||||||
220.5000000 0.0058920
|
1357.0000000 0.0053890
|
||||||
50.2600000 0.0296710
|
309.3000000 0.0274060
|
||||||
14.2400000 0.1091800
|
87.7300000 0.1032070
|
||||||
4.5810000 0.2827890
|
28.5600000 0.2787230
|
||||||
1.5800000 0.4531230
|
10.2100000 0.4485400
|
||||||
0.5640000 0.2747740
|
3.8380000 0.2782380
|
||||||
0.0734500 0.0097510
|
0.7466000 0.0154400
|
||||||
S 8 1.00
|
S 8 1.00
|
||||||
1469.0000000 -0.0001200
|
9046.0000000 -0.0001530
|
||||||
220.5000000 -0.0009230
|
1357.0000000 -0.0012080
|
||||||
50.2600000 -0.0046890
|
309.3000000 -0.0059920
|
||||||
14.2400000 -0.0176820
|
87.7300000 -0.0245440
|
||||||
4.5810000 -0.0489020
|
28.5600000 -0.0674590
|
||||||
1.5800000 -0.0960090
|
10.2100000 -0.1580780
|
||||||
0.5640000 -0.1363800
|
3.8380000 -0.1218310
|
||||||
0.0734500 0.5751020
|
0.7466000 0.5490030
|
||||||
S 1 1.00
|
S 1 1.00
|
||||||
0.0280500 1.0000000
|
0.2248000 1.0000000
|
||||||
P 3 1.00
|
P 3 1.00
|
||||||
1.5340000 0.0227840
|
13.5500000 0.0399190
|
||||||
0.2749000 0.1391070
|
2.9170000 0.2171690
|
||||||
0.0736200 0.5003750
|
0.7973000 0.5103190
|
||||||
P 1 1.00
|
P 1 1.00
|
||||||
0.0240300 1.0000000
|
0.2185000 1.0000000
|
||||||
D 1 1.00
|
D 1 1.00
|
||||||
0.1239000 1.0000000
|
0.8170000 1.0000000
|
||||||
2 3
|
2 6
|
||||||
S 3 1.00
|
S 8 1.00
|
||||||
13.0100000 0.0196850
|
9046.0000000 0.0007000
|
||||||
1.9620000 0.1379770
|
1357.0000000 0.0053890
|
||||||
0.4446000 0.4781480
|
309.3000000 0.0274060
|
||||||
|
87.7300000 0.1032070
|
||||||
|
28.5600000 0.2787230
|
||||||
|
10.2100000 0.4485400
|
||||||
|
3.8380000 0.2782380
|
||||||
|
0.7466000 0.0154400
|
||||||
|
S 8 1.00
|
||||||
|
9046.0000000 -0.0001530
|
||||||
|
1357.0000000 -0.0012080
|
||||||
|
309.3000000 -0.0059920
|
||||||
|
87.7300000 -0.0245440
|
||||||
|
28.5600000 -0.0674590
|
||||||
|
10.2100000 -0.1580780
|
||||||
|
3.8380000 -0.1218310
|
||||||
|
0.7466000 0.5490030
|
||||||
S 1 1.00
|
S 1 1.00
|
||||||
0.1220000 1.0000000
|
0.2248000 1.0000000
|
||||||
|
P 3 1.00
|
||||||
|
13.5500000 0.0399190
|
||||||
|
2.9170000 0.2171690
|
||||||
|
0.7973000 0.5103190
|
||||||
P 1 1.00
|
P 1 1.00
|
||||||
0.7270000 1.0000000
|
0.2185000 1.0000000
|
||||||
|
D 1 1.00
|
||||||
|
0.8170000 1.0000000
|
||||||
|
|||||||
@ -9,6 +9,6 @@
|
|||||||
# GF2 GF3
|
# GF2 GF3
|
||||||
F F
|
F F
|
||||||
# G0W0 evGW qsGW
|
# G0W0 evGW qsGW
|
||||||
T F F
|
T F T
|
||||||
# MCMP2
|
# MCMP2
|
||||||
F
|
F
|
||||||
|
|||||||
@ -1,5 +1,5 @@
|
|||||||
# nAt nEla nElb nCore nRyd
|
# nAt nEla nElb nCore nRyd
|
||||||
2 2 2 0 0
|
2 7 7 0 0
|
||||||
# Znuc x y z
|
# Znuc x y z
|
||||||
Li 0. 0. 0.
|
N 0. 0. 0.
|
||||||
H 0. 0. 3.9
|
N 0. 0. 2.0
|
||||||
|
|||||||
78
input/weight
78
input/weight
@ -1,38 +1,58 @@
|
|||||||
1 6
|
1 6
|
||||||
S 8 1.00
|
S 8 1.00
|
||||||
1469.0000000 0.0007660
|
9046.0000000 0.0007000
|
||||||
220.5000000 0.0058920
|
1357.0000000 0.0053890
|
||||||
50.2600000 0.0296710
|
309.3000000 0.0274060
|
||||||
14.2400000 0.1091800
|
87.7300000 0.1032070
|
||||||
4.5810000 0.2827890
|
28.5600000 0.2787230
|
||||||
1.5800000 0.4531230
|
10.2100000 0.4485400
|
||||||
0.5640000 0.2747740
|
3.8380000 0.2782380
|
||||||
0.0734500 0.0097510
|
0.7466000 0.0154400
|
||||||
S 8 1.00
|
S 8 1.00
|
||||||
1469.0000000 -0.0001200
|
9046.0000000 -0.0001530
|
||||||
220.5000000 -0.0009230
|
1357.0000000 -0.0012080
|
||||||
50.2600000 -0.0046890
|
309.3000000 -0.0059920
|
||||||
14.2400000 -0.0176820
|
87.7300000 -0.0245440
|
||||||
4.5810000 -0.0489020
|
28.5600000 -0.0674590
|
||||||
1.5800000 -0.0960090
|
10.2100000 -0.1580780
|
||||||
0.5640000 -0.1363800
|
3.8380000 -0.1218310
|
||||||
0.0734500 0.5751020
|
0.7466000 0.5490030
|
||||||
S 1 1.00
|
S 1 1.00
|
||||||
0.0280500 1.0000000
|
0.2248000 1.0000000
|
||||||
P 3 1.00
|
P 3 1.00
|
||||||
1.5340000 0.0227840
|
13.5500000 0.0399190
|
||||||
0.2749000 0.1391070
|
2.9170000 0.2171690
|
||||||
0.0736200 0.5003750
|
0.7973000 0.5103190
|
||||||
P 1 1.00
|
P 1 1.00
|
||||||
0.0240300 1.0000000
|
0.2185000 1.0000000
|
||||||
D 1 1.00
|
D 1 1.00
|
||||||
0.1239000 1.0000000
|
0.8170000 1.0000000
|
||||||
2 3
|
2 6
|
||||||
S 3 1.00
|
S 8 1.00
|
||||||
13.0100000 0.0196850
|
9046.0000000 0.0007000
|
||||||
1.9620000 0.1379770
|
1357.0000000 0.0053890
|
||||||
0.4446000 0.4781480
|
309.3000000 0.0274060
|
||||||
|
87.7300000 0.1032070
|
||||||
|
28.5600000 0.2787230
|
||||||
|
10.2100000 0.4485400
|
||||||
|
3.8380000 0.2782380
|
||||||
|
0.7466000 0.0154400
|
||||||
|
S 8 1.00
|
||||||
|
9046.0000000 -0.0001530
|
||||||
|
1357.0000000 -0.0012080
|
||||||
|
309.3000000 -0.0059920
|
||||||
|
87.7300000 -0.0245440
|
||||||
|
28.5600000 -0.0674590
|
||||||
|
10.2100000 -0.1580780
|
||||||
|
3.8380000 -0.1218310
|
||||||
|
0.7466000 0.5490030
|
||||||
S 1 1.00
|
S 1 1.00
|
||||||
0.1220000 1.0000000
|
0.2248000 1.0000000
|
||||||
|
P 3 1.00
|
||||||
|
13.5500000 0.0399190
|
||||||
|
2.9170000 0.2171690
|
||||||
|
0.7973000 0.5103190
|
||||||
P 1 1.00
|
P 1 1.00
|
||||||
0.7270000 1.0000000
|
0.2185000 1.0000000
|
||||||
|
D 1 1.00
|
||||||
|
0.8170000 1.0000000
|
||||||
|
|||||||
@ -61,16 +61,16 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,Hc,J,K,F,Sig
|
|||||||
write(*,'(2X,A10,I3)') 'Iteration ',nSCF
|
write(*,'(2X,A10,I3)') 'Iteration ',nSCF
|
||||||
write(*,'(2X,A19,F15.5)')'max(|FPS - SPF|) = ',Conv
|
write(*,'(2X,A19,F15.5)')'max(|FPS - SPF|) = ',Conv
|
||||||
write(*,*)'-------------------------------------------'
|
write(*,*)'-------------------------------------------'
|
||||||
write(*,'(2X,A27,F15.6)') 'qsGW HOMO energy (eV):',eGW(HOMO)*HaToeV
|
write(*,'(2X,A30,F15.6)') 'qsGW HOMO energy (eV):',eGW(HOMO)*HaToeV
|
||||||
write(*,'(2X,A27,F15.6)') 'qsGW LUMO energy (eV):',eGW(LUMO)*HaToeV
|
write(*,'(2X,A30,F15.6)') 'qsGW LUMO energy (eV):',eGW(LUMO)*HaToeV
|
||||||
write(*,'(2X,A27,F15.6)') 'qsGW HOMO-LUMO gap (eV):',Gap*HaToeV
|
write(*,'(2X,A30,F15.6)') 'qsGW HOMO-LUMO gap (eV):',Gap*HaToeV
|
||||||
write(*,*)'-------------------------------------------'
|
write(*,*)'-------------------------------------------'
|
||||||
write(*,'(2X,A27,F15.6)') 'qsGW total energy =',EqsGW + ENuc
|
write(*,'(2X,A30,F15.6)') 'qsGW total energy =',EqsGW + ENuc
|
||||||
write(*,'(2X,A27,F15.6)') 'qsGW GM total energy =',EqsGW + ENuc + EcGM
|
write(*,'(2X,A30,F15.6)') 'qsGW GM total energy =',EqsGW + ENuc + EcGM
|
||||||
write(*,'(2X,A27,F15.6)') 'qsGW exchange energy =',Ex
|
write(*,'(2X,A30,F15.6)') 'qsGW exchange energy =',Ex
|
||||||
write(*,'(2X,A27,F15.6)') 'qsGW correlation energy =',Ec
|
write(*,'(2X,A30,F15.6)') 'qsGW correlation energy =',Ec
|
||||||
write(*,'(2X,A27,F15.6)') 'RPA@qsGW correlation energy =',EcRPA
|
write(*,'(2X,A30,F15.6)') 'RPA@qsGW correlation energy =',EcRPA
|
||||||
write(*,'(2X,A27,F15.6)') 'GM@qsGW correlation energy =',EcGM
|
write(*,'(2X,A30,F15.6)') 'GM@qsGW correlation energy =',EcGM
|
||||||
write(*,*)'-------------------------------------------'
|
write(*,*)'-------------------------------------------'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user