diff --git a/examples/molecule.BF b/examples/molecule.BF index fcc4932..d942c7c 100644 --- a/examples/molecule.BF +++ b/examples/molecule.BF @@ -2,4 +2,4 @@ 2 7 7 0 0 # Znuc x y z B 0. 0. 0. - F 0. 0. 1.5 + F 0. 0. 3.4 diff --git a/examples/molecule.CO b/examples/molecule.CO index 4b40817..64b68da 100644 --- a/examples/molecule.CO +++ b/examples/molecule.CO @@ -1,5 +1,5 @@ # nAt nEla nElb nCore nRyd - 2 7 7 0 0 + 2 7 7 4 0 # Znuc x y z - C 0. 0. 0.000 - O. 0. 0. 2.132 + C 0. 0. 0. + O 0. 0. 3.4 diff --git a/examples/molecule.HCl b/examples/molecule.HCl index c63a0b9..73ea063 100644 --- a/examples/molecule.HCl +++ b/examples/molecule.HCl @@ -1,5 +1,5 @@ # nAt nEla nElb nCore nRyd - 2 9 9 0 0 + 2 9 9 10 0 # Znuc x y z H 0. 0. 0. Cl 0. 0. 3.4 diff --git a/examples/molecule.LiF b/examples/molecule.LiF index 20a51a7..d14b07d 100644 --- a/examples/molecule.LiF +++ b/examples/molecule.LiF @@ -2,4 +2,4 @@ 2 6 6 0 0 # Znuc x y z Li 0. 0. 0. - F 0. 0. 3.9 + F 0. 0. 3.4 diff --git a/examples/molecule.N2 b/examples/molecule.N2 index fb28bda..a829036 100644 --- a/examples/molecule.N2 +++ b/examples/molecule.N2 @@ -1,5 +1,5 @@ # nAt nEla nElb nCore nRyd - 2 7 7 0 0 + 2 7 7 4 0 # Znuc x y z N 0. 0. 0. - N 0. 0. 1.7 + N 0. 0. 3.4 diff --git a/extract.sh b/extract.sh index 95e4400..824fdfc 100755 --- a/extract.sh +++ b/extract.sh @@ -74,6 +74,19 @@ INPUT=$1 echo -e "\t" $Tr_RPA_evGW_1 "\t" $Tr_RPA_evGW_3 "\t" $Tr_BSE_evGW_1 "\t" $Tr_BSE_evGW_3 "\t" $AC_BSE_evGW_1 "\t" $AC_BSE_evGW_3 + + echo + echo '*** qsGW information: Tr@RPA (singlet), Tr@RPA (triplet), Tr@BSE (singlet), Tr@BSE (triplet), AC@BSE (singlet), AC@BSE (triplet) ***' + echo + Tr_RPA_qsGW_1=`grep "Tr@RPA@qsGW correlation energy (singlet) =" $INPUT| cut -f2 -d"="` + Tr_RPA_qsGW_3=`grep "Tr@RPA@qsGW correlation energy (triplet) =" $INPUT| cut -f2 -d"="` + Tr_BSE_qsGW_1=`grep "Tr@BSE@qsGW correlation energy (singlet) =" $INPUT| cut -f2 -d"="` + Tr_BSE_qsGW_3=`grep "Tr@BSE@qsGW correlation energy (triplet) =" $INPUT| cut -f2 -d"="` + AC_BSE_qsGW_1=`grep "AC@BSE@qsGW correlation energy (singlet) =" $INPUT| cut -f2 -d"="` + AC_BSE_qsGW_3=`grep "AC@BSE@qsGW correlation energy (triplet) =" $INPUT| cut -f2 -d"="` + + echo -e "\t" $Tr_RPA_qsGW_1 "\t" $Tr_RPA_qsGW_3 "\t" $Tr_BSE_qsGW_1 "\t" $Tr_BSE_qsGW_3 "\t" $AC_BSE_qsGW_1 "\t" $AC_BSE_qsGW_3 + echo echo '*** CIS excitation energy (singlet & triplet) ***' echo @@ -162,11 +175,54 @@ INPUT=$1 echo -e "\t" $G0W0_1_4 "\t" $G0W0_3_4 echo -e "\t" $G0W0_1_5 "\t" $G0W0_3_5 + echo + echo '*** BSE@evGW excitation energy (singlet & triplet) ***' + echo + + evGW_1_1=`grep "| 1 |" $INPUT | head -9 | tail -1 | cut -f3 -d"|"` + evGW_1_2=`grep "| 2 |" $INPUT | head -9 | tail -1 | cut -f3 -d"|"` + evGW_1_3=`grep "| 3 |" $INPUT | head -9 | tail -1 | cut -f3 -d"|"` + evGW_1_4=`grep "| 4 |" $INPUT | head -9 | tail -1 | cut -f3 -d"|"` + evGW_1_5=`grep "| 5 |" $INPUT | head -9 | tail -1 | cut -f3 -d"|"` + + evGW_3_1=`grep "| 1 |" $INPUT | head -10 | tail -1 | cut -f3 -d"|"` + evGW_3_2=`grep "| 2 |" $INPUT | head -10 | tail -1 | cut -f3 -d"|"` + evGW_3_3=`grep "| 3 |" $INPUT | head -10 | tail -1 | cut -f3 -d"|"` + evGW_3_4=`grep "| 4 |" $INPUT | head -10 | tail -1 | cut -f3 -d"|"` + evGW_3_5=`grep "| 5 |" $INPUT | head -10 | tail -1 | cut -f3 -d"|"` + + echo -e "\t" $evGW_1_1 "\t" $evGW_3_1 + echo -e "\t" $evGW_1_2 "\t" $evGW_3_2 + echo -e "\t" $evGW_1_3 "\t" $evGW_3_3 + echo -e "\t" $evGW_1_4 "\t" $evGW_3_4 + echo -e "\t" $evGW_1_5 "\t" $evGW_3_5 + + echo + echo '*** BSE@qsGW excitation energy (singlet & triplet) ***' + echo + + qsGW_1_1=`grep "| 1 |" $INPUT | head -11 | tail -1 | cut -f3 -d"|"` + qsGW_1_2=`grep "| 2 |" $INPUT | head -11 | tail -1 | cut -f3 -d"|"` + qsGW_1_3=`grep "| 3 |" $INPUT | head -11 | tail -1 | cut -f3 -d"|"` + qsGW_1_4=`grep "| 4 |" $INPUT | head -11 | tail -1 | cut -f3 -d"|"` + qsGW_1_5=`grep "| 5 |" $INPUT | head -11 | tail -1 | cut -f3 -d"|"` + + qsGW_3_1=`grep "| 1 |" $INPUT | head -12 | tail -1 | cut -f3 -d"|"` + qsGW_3_2=`grep "| 2 |" $INPUT | head -12 | tail -1 | cut -f3 -d"|"` + qsGW_3_3=`grep "| 3 |" $INPUT | head -12 | tail -1 | cut -f3 -d"|"` + qsGW_3_4=`grep "| 4 |" $INPUT | head -12 | tail -1 | cut -f3 -d"|"` + qsGW_3_5=`grep "| 5 |" $INPUT | head -12 | tail -1 | cut -f3 -d"|"` + + echo -e "\t" $qsGW_1_1 "\t" $qsGW_3_1 + echo -e "\t" $qsGW_1_2 "\t" $qsGW_3_2 + echo -e "\t" $qsGW_1_3 "\t" $qsGW_3_3 + echo -e "\t" $qsGW_1_4 "\t" $qsGW_3_4 + echo -e "\t" $qsGW_1_5 "\t" $qsGW_3_5 + echo echo '*** MATHEMATICA OUTPUT ***' echo - echo -e "\t" $EHF "\t" $EcMP2 "\t" $Tr_RPA_1 "\t" $Tr_RPA_3 "\t" $AC_RPA_1 "\t" $AC_RPA_3 "\t" $Tr_RPAx_1 "\t" $Tr_RPAx_3 "\t" $AC_RPAx_1 "\t" $AC_RPAx_3 "\t" $Tr_RPA_G0W0_1 "\t" $Tr_RPA_G0W0_3 "\t" $Tr_BSE_G0W0_1 "\t" $Tr_BSE_G0W0_3 "\t" $AC_BSE_G0W0_1 "\t" $AC_BSE_G0W0_3 "\t" $CIS_1_1 "\t" $CIS_1_2 "\t" $CIS_1_3 "\t" $CIS_1_4 "\t" $CIS_1_5 "\t" $CIS_3_1 "\t" $CIS_3_2 "\t" $CIS_3_3 "\t" $CIS_3_4 "\t" $CIS_3_5 "\t" $RPA_1_1 "\t" $RPA_1_2 "\t" $RPA_1_3 "\t" $RPA_1_4 "\t" $RPA_1_5 "\t" $RPA_3_1 "\t" $RPA_3_2 "\t" $RPA_3_3 "\t" $RPA_3_4 "\t" $RPA_3_5 "\t" $RPAx_1_1 "\t" $RPAx_1_2 "\t" $RPAx_1_3 "\t" $RPAx_1_4 "\t" $RPAx_1_5 "\t" $RPAx_3_1 "\t" $RPAx_3_2 "\t" $RPAx_3_3 "\t" $RPAx_3_4 "\t" $RPAx_3_5 "\t" $G0W0_1_1 "\t" $G0W0_1_2 "\t" $G0W0_1_3 "\t" $G0W0_1_4 "\t" $G0W0_1_5 "\t" $G0W0_3_1 "\t" $G0W0_3_2 "\t" $G0W0_3_3 "\t" $G0W0_3_4 "\t" $G0W0_3_5 - + echo -e "\t" $EHF "\t" $EcMP2 "\t" $Tr_RPA_1 "\t" $Tr_RPA_3 "\t" $AC_RPA_1 "\t" $AC_RPA_3 "\t" $Tr_RPAx_1 "\t" $Tr_RPAx_3 "\t" $AC_RPAx_1 "\t" $AC_RPAx_3 "\t" $Tr_RPA_G0W0_1 "\t" $Tr_RPA_G0W0_3 "\t" $Tr_BSE_G0W0_1 "\t" $Tr_BSE_G0W0_3 "\t" $AC_BSE_G0W0_1 "\t" $AC_BSE_G0W0_3 "\t" $CIS_1_1 "\t" $CIS_1_2 "\t" $CIS_1_3 "\t" $CIS_1_4 "\t" $CIS_1_5 "\t" $CIS_3_1 "\t" $CIS_3_2 "\t" $CIS_3_3 "\t" $CIS_3_4 "\t" $CIS_3_5 "\t" $RPA_1_1 "\t" $RPA_1_2 "\t" $RPA_1_3 "\t" $RPA_1_4 "\t" $RPA_1_5 "\t" $RPA_3_1 "\t" $RPA_3_2 "\t" $RPA_3_3 "\t" $RPA_3_4 "\t" $RPA_3_5 "\t" $RPAx_1_1 "\t" $RPAx_1_2 "\t" $RPAx_1_3 "\t" $RPAx_1_4 "\t" $RPAx_1_5 "\t" $RPAx_3_1 "\t" $RPAx_3_2 "\t" $RPAx_3_3 "\t" $RPAx_3_4 "\t" $RPAx_3_5 "\t" $G0W0_1_1 "\t" $G0W0_1_2 "\t" $G0W0_1_3 "\t" $G0W0_1_4 "\t" $G0W0_1_5 "\t" $G0W0_3_1 "\t" $G0W0_3_2 "\t" $G0W0_3_3 "\t" $G0W0_3_4 "\t" $G0W0_3_5 "\t" $Tr_RPA_evGW_1 "\t" $Tr_RPA_evGW_3 "\t" $Tr_BSE_evGW_1 "\t" $Tr_BSE_evGW_3 "\t" $AC_BSE_evGW_1 "\t" $AC_BSE_evGW_3 "\t" $evGW_1_1 "\t" $evGW_1_2 "\t" $evGW_1_3 "\t" $evGW_1_4 "\t" $evGW_1_5 "\t" $evGW_3_1 "\t" $evGW_3_2 "\t" $evGW_3_3 "\t" $evGW_3_4 "\t" $evGW_3_5 "\t" $Tr_RPA_qsGW_1 "\t" $Tr_RPA_qsGW_3 "\t" $Tr_BSE_qsGW_1 "\t" $Tr_BSE_qsGW_3 "\t" $AC_BSE_qsGW_1 "\t" $AC_BSE_qsGW_3 "\t" $qsGW_1_1 "\t" $qsGW_1_2 "\t" $qsGW_1_3 "\t" $qsGW_1_4 "\t" $qsGW_1_5 "\t" $qsGW_3_1 "\t" $qsGW_3_2 "\t" $qsGW_3_3 "\t" $qsGW_3_4 "\t" $qsGW_3_5 echo echo '*** DONE ***' echo diff --git a/input/molecule b/input/molecule index fb28bda..a829036 100644 --- a/input/molecule +++ b/input/molecule @@ -1,5 +1,5 @@ # nAt nEla nElb nCore nRyd - 2 7 7 0 0 + 2 7 7 4 0 # Znuc x y z N 0. 0. 0. - N 0. 0. 1.7 + N 0. 0. 3.4 diff --git a/input/molecule.xyz b/input/molecule.xyz index eaaab68..b3ef6c5 100644 --- a/input/molecule.xyz +++ b/input/molecule.xyz @@ -1,4 +1,4 @@ 2 N 0.0000000000 0.0000000000 0.0000000000 - N 0.0000000000 0.0000000000 0.8996013233 + N 0.0000000000 0.0000000000 1.7992026466 diff --git a/input/options b/input/options index 2097312..34dc1dd 100644 --- a/input/options +++ b/input/options @@ -1,5 +1,5 @@ # RHF: maxSCF thresh DIIS n_diis guess_type ortho_type - 64 0.0000001 T 5 1 1 + 64 0.0000001 T 5 2 1 # MP: # CC: maxSCF thresh DIIS n_diis @@ -9,7 +9,7 @@ # GF: maxSCF thresh DIIS n_diis renormalization 64 0.00001 T 5 3 # GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta - 64 0.00001 T 5 F F T F F F F 0.000 + 256 0.00001 T 5 F F T F F F F 0.000 # ACFDT: AC Kx XBS T F T # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift diff --git a/scan_Be2.sh b/scan_Be2.sh index 6da29d8..7f93a42 100755 --- a/scan_Be2.sh +++ b/scan_Be2.sh @@ -14,6 +14,6 @@ do echo " Be 0. 0. 0." >> examples/molecule.$MOL echo " Be 0. 0. $R" >> examples/molecule.$MOL ./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out - echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -2 | head -1` + echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -4 | head -1` done diff --git a/scan_LiF.sh b/scan_LiF.sh index c853205..2cfc322 100755 --- a/scan_LiF.sh +++ b/scan_LiF.sh @@ -3,7 +3,7 @@ MOL="LiF" BASIS="cc-pvdz" R_START=1.5 -R_END=4.0 +R_END=3.5 DR=0.1 for R in $(seq $R_START $DR $R_END) diff --git a/scan_N2.sh b/scan_N2.sh index e273b7d..54079d2 100755 --- a/scan_N2.sh +++ b/scan_N2.sh @@ -1,7 +1,7 @@ #! /bin/bash MOL="N2" -BASIS="cc-pvtz" +BASIS="cc-pvqz" R_START=1.5 R_END=3.5 DR=0.1 diff --git a/src/QuAcK/QuAcK.f90 b/src/QuAcK/QuAcK.f90 index 7703f34..de65dc8 100644 --- a/src/QuAcK/QuAcK.f90 +++ b/src/QuAcK/QuAcK.f90 @@ -169,7 +169,7 @@ program QuAcK !------------------------------------------------------------------------ call read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell) - nS(:) = (nO(:) - nC(:))*nV(:) + nS(:) = (nO(:) - nC(:))*(nV(:) - nR(:)) !------------------------------------------------------------------------ ! Read auxiliary basis set information