From bf43db038e246de7ceb8f5183ebe124ce94142bf Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Thu, 26 Sep 2019 22:46:32 +0200 Subject: [PATCH] done --- examples/molecule.N2 | 2 +- extract.sh | 9 +++++ input/basis | 80 +++++++++++++++++++++++++--------------- input/methods | 2 +- input/molecule | 6 +-- input/weight | 80 +++++++++++++++++++++++++--------------- src/QuAcK/print_qsGW.f90 | 18 ++++----- 7 files changed, 123 insertions(+), 74 deletions(-) diff --git a/examples/molecule.N2 b/examples/molecule.N2 index 93b448f..35e31a1 100644 --- a/examples/molecule.N2 +++ b/examples/molecule.N2 @@ -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 diff --git a/extract.sh b/extract.sh index afdc8ed..f72e21a 100755 --- a/extract.sh +++ b/extract.sh @@ -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"|"` diff --git a/input/basis b/input/basis index c26740e..120ad98 100644 --- a/input/basis +++ b/input/basis @@ -1,38 +1,58 @@ -1 6 +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 diff --git a/input/methods b/input/methods index 4582490..116afdf 100644 --- a/input/methods +++ b/input/methods @@ -9,6 +9,6 @@ # GF2 GF3 F F # G0W0 evGW qsGW - T F F + T F T # MCMP2 F diff --git a/input/molecule b/input/molecule index 95a3003..35e31a1 100644 --- a/input/molecule +++ b/input/molecule @@ -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 diff --git a/input/weight b/input/weight index c26740e..120ad98 100644 --- a/input/weight +++ b/input/weight @@ -1,38 +1,58 @@ -1 6 +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 diff --git a/src/QuAcK/print_qsGW.f90 b/src/QuAcK/print_qsGW.f90 index e163765..22a709a 100644 --- a/src/QuAcK/print_qsGW.f90 +++ b/src/QuAcK/print_qsGW.f90 @@ -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(*,*)