PTEROSOR/QuAcK
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This commit is contained in:
Pierre-Francois Loos 2019-09-26 22:46:32 +02:00
parent 5871d6fad3
commit bf43db038e
7 changed files with 123 additions and 74 deletions
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2
examples/molecule.N2
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@ -2,4 +2,4 @@
2 7 7 0 0
# Znuc x y z
N 0. 0. 0.
N 0. 0. 3.4
N 0. 0. 2.0

9
extract.sh
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@ -53,6 +53,15 @@ INPUT=$1
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 '*** CIS and TDHF excitation energy (singlet & triplet) ***'
CIS1_1=`grep "| 1 |" $INPUT | head -1 | cut -f3 -d"|"`

78
input/basis
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@ -1,38 +1,58 @@
1 6
S 8 1.00
1469.0000000 0.0007660
220.5000000 0.0058920
50.2600000 0.0296710
14.2400000 0.1091800
4.5810000 0.2827890
1.5800000 0.4531230
0.5640000 0.2747740
0.0734500 0.0097510
9046.0000000 0.0007000
1357.0000000 0.0053890
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
1469.0000000 -0.0001200
220.5000000 -0.0009230
50.2600000 -0.0046890
14.2400000 -0.0176820
4.5810000 -0.0489020
1.5800000 -0.0960090
0.5640000 -0.1363800
0.0734500 0.5751020
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
0.0280500 1.0000000
0.2248000 1.0000000
P 3 1.00
1.5340000 0.0227840
0.2749000 0.1391070
0.0736200 0.5003750
13.5500000 0.0399190
2.9170000 0.2171690
0.7973000 0.5103190
P 1 1.00
0.0240300 1.0000000
0.2185000 1.0000000
D 1 1.00
0.1239000 1.0000000
2 3
S 3 1.00
13.0100000 0.0196850
1.9620000 0.1379770
0.4446000 0.4781480
0.8170000 1.0000000
2 6
S 8 1.00
9046.0000000 0.0007000
1357.0000000 0.0053890
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
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
0.7270000 1.0000000
0.2185000 1.0000000
D 1 1.00
0.8170000 1.0000000

2
input/methods
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@ -9,6 +9,6 @@
# GF2 GF3
F F
# G0W0 evGW qsGW
T F F
T F T
# MCMP2
F

6
input/molecule
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@ -1,5 +1,5 @@
# nAt nEla nElb nCore nRyd
2 2 2 0 0
2 7 7 0 0
# Znuc x y z
Li 0. 0. 0.
H 0. 0. 3.9
N 0. 0. 0.
N 0. 0. 2.0

78
input/weight
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@ -1,38 +1,58 @@
1 6
S 8 1.00
1469.0000000 0.0007660
220.5000000 0.0058920
50.2600000 0.0296710
14.2400000 0.1091800
4.5810000 0.2827890
1.5800000 0.4531230
0.5640000 0.2747740
0.0734500 0.0097510
9046.0000000 0.0007000
1357.0000000 0.0053890
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
1469.0000000 -0.0001200
220.5000000 -0.0009230
50.2600000 -0.0046890
14.2400000 -0.0176820
4.5810000 -0.0489020
1.5800000 -0.0960090
0.5640000 -0.1363800
0.0734500 0.5751020
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
0.0280500 1.0000000
0.2248000 1.0000000
P 3 1.00
1.5340000 0.0227840
0.2749000 0.1391070
0.0736200 0.5003750
13.5500000 0.0399190
2.9170000 0.2171690
0.7973000 0.5103190
P 1 1.00
0.0240300 1.0000000
0.2185000 1.0000000
D 1 1.00
0.1239000 1.0000000
2 3
S 3 1.00
13.0100000 0.0196850
1.9620000 0.1379770
0.4446000 0.4781480
0.8170000 1.0000000
2 6
S 8 1.00
9046.0000000 0.0007000
1357.0000000 0.0053890
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
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
0.7270000 1.0000000
0.2185000 1.0000000
D 1 1.00
0.8170000 1.0000000

18
src/QuAcK/print_qsGW.f90
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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
write(*,'(2X,A10,I3)') 'Iteration ',nSCF
write(*,'(2X,A19,F15.5)')'max(|FPS - SPF|) = ',Conv
write(*,*)'-------------------------------------------'
write(*,'(2X,A27,F15.6)') 'qsGW HOMO energy (eV):',eGW(HOMO)*HaToeV
write(*,'(2X,A27,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 energy (eV):',eGW(HOMO)*HaToeV
write(*,'(2X,A30,F15.6)') 'qsGW LUMO energy (eV):',eGW(LUMO)*HaToeV
write(*,'(2X,A30,F15.6)') 'qsGW HOMO-LUMO gap (eV):',Gap*HaToeV
write(*,*)'-------------------------------------------'
write(*,'(2X,A27,F15.6)') 'qsGW total energy =',EqsGW + ENuc
write(*,'(2X,A27,F15.6)') 'qsGW GM total energy =',EqsGW + ENuc + EcGM
write(*,'(2X,A27,F15.6)') 'qsGW exchange energy =',Ex
write(*,'(2X,A27,F15.6)') 'qsGW correlation energy =',Ec
write(*,'(2X,A27,F15.6)') 'RPA@qsGW correlation energy =',EcRPA
write(*,'(2X,A27,F15.6)') 'GM@qsGW correlation energy =',EcGM
write(*,'(2X,A30,F15.6)') 'qsGW total energy =',EqsGW + ENuc
write(*,'(2X,A30,F15.6)') 'qsGW GM total energy =',EqsGW + ENuc + EcGM
write(*,'(2X,A30,F15.6)') 'qsGW exchange energy =',Ex
write(*,'(2X,A30,F15.6)') 'qsGW correlation energy =',Ec
write(*,'(2X,A30,F15.6)') 'RPA@qsGW correlation energy =',EcRPA
write(*,'(2X,A30,F15.6)') 'GM@qsGW correlation energy =',EcGM
write(*,*)'-------------------------------------------'
write(*,*)