diff --git a/examples/molecule.H2 b/examples/molecule.H2 index c248905..53ae340 100644 --- a/examples/molecule.H2 +++ b/examples/molecule.H2 @@ -2,4 +2,4 @@ 2 1 1 0 0 # Znuc x y z H 0. 0. 0. - H 0. 0. 2.4 + H 0. 0. 2.9 diff --git a/examples/molecule.LiF b/examples/molecule.LiF index 92e0f2f..20a51a7 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. 1.5 + F 0. 0. 3.9 diff --git a/examples/molecule.N2 b/examples/molecule.N2 index 7f3b509..93b448f 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. 3.5 + N 0. 0. 3.4 diff --git a/input/basis b/input/basis index 29d2d98..c26740e 100644 --- a/input/basis +++ b/input/basis @@ -1,64 +1,38 @@ -1 6 -S 9 1.00 - 1.469000D+03 7.660000D-04 - 2.205000D+02 5.892000D-03 - 5.026000D+01 2.967100D-02 - 1.424000D+01 1.091800D-01 - 4.581000D+00 2.827890D-01 - 1.580000D+00 4.531230D-01 - 5.640000D-01 2.747740D-01 - 7.345000D-02 9.751000D-03 - 2.805000D-02 -3.180000D-03 -S 9 1.00 - 1.469000D+03 -1.200000D-04 - 2.205000D+02 -9.230000D-04 - 5.026000D+01 -4.689000D-03 - 1.424000D+01 -1.768200D-02 - 4.581000D+00 -4.890200D-02 - 1.580000D+00 -9.600900D-02 - 5.640000D-01 -1.363800D-01 - 7.345000D-02 5.751020D-01 - 2.805000D-02 5.176610D-01 +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 +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 S 1 1.00 - 2.805000D-02 1.000000D+00 -P 4 1.00 - 1.534000D+00 2.278400D-02 - 2.749000D-01 1.391070D-01 - 7.362000D-02 5.003750D-01 - 2.403000D-02 5.084740D-01 + 0.0280500 1.0000000 +P 3 1.00 + 1.5340000 0.0227840 + 0.2749000 0.1391070 + 0.0736200 0.5003750 P 1 1.00 - 2.403000D-02 1.000000D+00 + 0.0240300 1.0000000 D 1 1.00 - 1.144000D-01 1.0000000 -2 6 -S 9 1.00 - 1.471000D+04 7.210000D-04 - 2.207000D+03 5.553000D-03 - 5.028000D+02 2.826700D-02 - 1.426000D+02 1.064440D-01 - 4.647000D+01 2.868140D-01 - 1.670000D+01 4.486410D-01 - 6.356000D+00 2.647610D-01 - 1.316000D+00 1.533300D-02 - 3.897000D-01 -2.332000D-03 -S 9 1.00 - 1.471000D+04 -1.650000D-04 - 2.207000D+03 -1.308000D-03 - 5.028000D+02 -6.495000D-03 - 1.426000D+02 -2.669100D-02 - 4.647000D+01 -7.369000D-02 - 1.670000D+01 -1.707760D-01 - 6.356000D+00 -1.123270D-01 - 1.316000D+00 5.628140D-01 - 3.897000D-01 5.687780D-01 + 0.1239000 1.0000000 +2 3 +S 3 1.00 + 13.0100000 0.0196850 + 1.9620000 0.1379770 + 0.4446000 0.4781480 S 1 1.00 - 3.897000D-01 1.000000D+00 -P 4 1.00 - 2.267000D+01 4.487800D-02 - 4.977000D+00 2.357180D-01 - 1.347000D+00 5.085210D-01 - 3.471000D-01 4.581200D-01 + 0.1220000 1.0000000 P 1 1.00 - 3.471000D-01 1.000000D+00 -D 1 1.00 - 1.640000D+00 1.0000000 + 0.7270000 1.0000000 diff --git a/input/methods b/input/methods index 46c8861..b5d2871 100644 --- a/input/methods +++ b/input/methods @@ -9,6 +9,6 @@ # GF2 GF3 F F # G0W0 evGW qsGW - T T F + F T F # MCMP2 F diff --git a/input/molecule b/input/molecule index 92e0f2f..95a3003 100644 --- a/input/molecule +++ b/input/molecule @@ -1,5 +1,5 @@ # nAt nEla nElb nCore nRyd - 2 6 6 0 0 + 2 2 2 0 0 # Znuc x y z Li 0. 0. 0. - F 0. 0. 1.5 + H 0. 0. 3.9 diff --git a/input/options b/input/options index 19f6740..2d124bb 100644 --- a/input/options +++ b/input/options @@ -9,6 +9,6 @@ # GF: maxSCF thresh DIIS n_diis renormalization 64 0.00001 T 10 3 # GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize eta - 256 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 # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift 1000000 100000 10 0.3 10000 1234 T diff --git a/input/weight b/input/weight index 29d2d98..c26740e 100644 --- a/input/weight +++ b/input/weight @@ -1,64 +1,38 @@ -1 6 -S 9 1.00 - 1.469000D+03 7.660000D-04 - 2.205000D+02 5.892000D-03 - 5.026000D+01 2.967100D-02 - 1.424000D+01 1.091800D-01 - 4.581000D+00 2.827890D-01 - 1.580000D+00 4.531230D-01 - 5.640000D-01 2.747740D-01 - 7.345000D-02 9.751000D-03 - 2.805000D-02 -3.180000D-03 -S 9 1.00 - 1.469000D+03 -1.200000D-04 - 2.205000D+02 -9.230000D-04 - 5.026000D+01 -4.689000D-03 - 1.424000D+01 -1.768200D-02 - 4.581000D+00 -4.890200D-02 - 1.580000D+00 -9.600900D-02 - 5.640000D-01 -1.363800D-01 - 7.345000D-02 5.751020D-01 - 2.805000D-02 5.176610D-01 +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 +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 S 1 1.00 - 2.805000D-02 1.000000D+00 -P 4 1.00 - 1.534000D+00 2.278400D-02 - 2.749000D-01 1.391070D-01 - 7.362000D-02 5.003750D-01 - 2.403000D-02 5.084740D-01 + 0.0280500 1.0000000 +P 3 1.00 + 1.5340000 0.0227840 + 0.2749000 0.1391070 + 0.0736200 0.5003750 P 1 1.00 - 2.403000D-02 1.000000D+00 + 0.0240300 1.0000000 D 1 1.00 - 1.144000D-01 1.0000000 -2 6 -S 9 1.00 - 1.471000D+04 7.210000D-04 - 2.207000D+03 5.553000D-03 - 5.028000D+02 2.826700D-02 - 1.426000D+02 1.064440D-01 - 4.647000D+01 2.868140D-01 - 1.670000D+01 4.486410D-01 - 6.356000D+00 2.647610D-01 - 1.316000D+00 1.533300D-02 - 3.897000D-01 -2.332000D-03 -S 9 1.00 - 1.471000D+04 -1.650000D-04 - 2.207000D+03 -1.308000D-03 - 5.028000D+02 -6.495000D-03 - 1.426000D+02 -2.669100D-02 - 4.647000D+01 -7.369000D-02 - 1.670000D+01 -1.707760D-01 - 6.356000D+00 -1.123270D-01 - 1.316000D+00 5.628140D-01 - 3.897000D-01 5.687780D-01 + 0.1239000 1.0000000 +2 3 +S 3 1.00 + 13.0100000 0.0196850 + 1.9620000 0.1379770 + 0.4446000 0.4781480 S 1 1.00 - 3.897000D-01 1.000000D+00 -P 4 1.00 - 2.267000D+01 4.487800D-02 - 4.977000D+00 2.357180D-01 - 1.347000D+00 5.085210D-01 - 3.471000D-01 4.581200D-01 + 0.1220000 1.0000000 P 1 1.00 - 3.471000D-01 1.000000D+00 -D 1 1.00 - 1.640000D+00 1.0000000 + 0.7270000 1.0000000 diff --git a/scan_H2.sh b/scan_H2.sh index 2fbd9ac..6cb632a 100755 --- a/scan_H2.sh +++ b/scan_H2.sh @@ -3,7 +3,7 @@ MOL="H2" BASIS="VDZ" R_START=0.5 -R_END=2.5 +R_END=3.0 DR=0.1 for R in $(seq $R_START $DR $R_END) diff --git a/scan_N2.sh b/scan_N2.sh index fe1cc78..9fbb688 100755 --- a/scan_N2.sh +++ b/scan_N2.sh @@ -2,8 +2,8 @@ MOL="N2" BASIS="VDZ" -R_START=1.5 -R_END=3.0 +R_START=3.1 +R_END=3.5 DR=0.1 for R in $(seq $R_START $DR $R_END) diff --git a/src/QuAcK/qsGW.f90 b/src/QuAcK/qsGW.f90 index 2e05450..c6bb49b 100644 --- a/src/QuAcK/qsGW.f90 +++ b/src/QuAcK/qsGW.f90 @@ -248,7 +248,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani EcBSE(ispin) = 0d0 call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI_MO_basis, & - rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin)) + rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin)) call print_excitation('BSE ',ispin,nS,Omega(:,ispin)) endif