diff --git a/input/basis b/input/basis index 80356bb..d31581b 100644 --- a/input/basis +++ b/input/basis @@ -1,64 +1,92 @@ -1 6 -S 9 -1 9.046000E+03 7.000000E-04 -2 1.357000E+03 5.389000E-03 -3 3.093000E+02 2.740600E-02 -4 8.773000E+01 1.032070E-01 -5 2.856000E+01 2.787230E-01 -6 1.021000E+01 4.485400E-01 -7 3.838000E+00 2.782380E-01 -8 7.466000E-01 1.544000E-02 -9 2.248000E-01 -2.864000E-03 -S 9 -1 9.046000E+03 -1.530000E-04 -2 1.357000E+03 -1.208000E-03 -3 3.093000E+02 -5.992000E-03 -4 8.773000E+01 -2.454400E-02 -5 2.856000E+01 -6.745900E-02 -6 1.021000E+01 -1.580780E-01 -7 3.838000E+00 -1.218310E-01 -8 7.466000E-01 5.490030E-01 -9 2.248000E-01 5.788150E-01 +1 14 +S 8 + 1 11420.0000000 0.0005230 + 2 1712.0000000 0.0040450 + 3 389.3000000 0.0207750 + 4 110.0000000 0.0807270 + 5 35.5700000 0.2330740 + 6 12.5400000 0.4335010 + 7 4.6440000 0.3474720 + 8 0.5118000 -0.0085080 +S 8 + 1 11420.0000000 -0.0001150 + 2 1712.0000000 -0.0008950 + 3 389.3000000 -0.0046240 + 4 110.0000000 -0.0185280 + 5 35.5700000 -0.0573390 + 6 12.5400000 -0.1320760 + 7 4.6440000 -0.1725100 + 8 0.5118000 0.5999440 S 1 -1 2.248000E-01 1.000000E+00 -P 4 -1 1.355000E+01 3.991900E-02 -2 2.917000E+00 2.171690E-01 -3 7.973000E-01 5.103190E-01 -4 2.185000E-01 4.622140E-01 -P 1 -1 2.185000E-01 1.000000E+00 -D 1 -1 8.170000E-01 1.0000000 -2 6 -S 9 -1 9.046000E+03 7.000000E-04 -2 1.357000E+03 5.389000E-03 -3 3.093000E+02 2.740600E-02 -4 8.773000E+01 1.032070E-01 -5 2.856000E+01 2.787230E-01 -6 1.021000E+01 4.485400E-01 -7 3.838000E+00 2.782380E-01 -8 7.466000E-01 1.544000E-02 -9 2.248000E-01 -2.864000E-03 -S 9 -1 9.046000E+03 -1.530000E-04 -2 1.357000E+03 -1.208000E-03 -3 3.093000E+02 -5.992000E-03 -4 8.773000E+01 -2.454400E-02 -5 2.856000E+01 -6.745900E-02 -6 1.021000E+01 -1.580780E-01 -7 3.838000E+00 -1.218310E-01 -8 7.466000E-01 5.490030E-01 -9 2.248000E-01 5.788150E-01 + 1 1.2930000 1.0000000 S 1 -1 2.248000E-01 1.000000E+00 -P 4 -1 1.355000E+01 3.991900E-02 -2 2.917000E+00 2.171690E-01 -3 7.973000E-01 5.103190E-01 -4 2.185000E-01 4.622140E-01 + 1 0.1787000 1.0000000 +S 1 + 1 0.0576000 1.0000000 +P 3 + 1 26.6300000 0.0146700 + 2 5.9480000 0.0917640 + 3 1.7420000 0.2986830 P 1 -1 2.185000E-01 1.000000E+00 + 1 0.5550000 1.0000000 +P 1 + 1 0.1725000 1.0000000 +P 1 + 1 0.0491000 1.0000000 D 1 -1 8.170000E-01 1.0000000 + 1 1.6540000 1.0000000 +D 1 + 1 0.4690000 1.0000000 +D 1 + 1 0.1510000 1.0000000 +F 1 + 1 1.0930000 1.0000000 +F 1 + 1 0.3640000 1.0000000 +2 14 +S 8 + 1 11420.0000000 0.0005230 + 2 1712.0000000 0.0040450 + 3 389.3000000 0.0207750 + 4 110.0000000 0.0807270 + 5 35.5700000 0.2330740 + 6 12.5400000 0.4335010 + 7 4.6440000 0.3474720 + 8 0.5118000 -0.0085080 +S 8 + 1 11420.0000000 -0.0001150 + 2 1712.0000000 -0.0008950 + 3 389.3000000 -0.0046240 + 4 110.0000000 -0.0185280 + 5 35.5700000 -0.0573390 + 6 12.5400000 -0.1320760 + 7 4.6440000 -0.1725100 + 8 0.5118000 0.5999440 +S 1 + 1 1.2930000 1.0000000 +S 1 + 1 0.1787000 1.0000000 +S 1 + 1 0.0576000 1.0000000 +P 3 + 1 26.6300000 0.0146700 + 2 5.9480000 0.0917640 + 3 1.7420000 0.2986830 +P 1 + 1 0.5550000 1.0000000 +P 1 + 1 0.1725000 1.0000000 +P 1 + 1 0.0491000 1.0000000 +D 1 + 1 1.6540000 1.0000000 +D 1 + 1 0.4690000 1.0000000 +D 1 + 1 0.1510000 1.0000000 +F 1 + 1 1.0930000 1.0000000 +F 1 + 1 0.3640000 1.0000000 + + diff --git a/input/methods b/input/methods index e7624ab..c48703f 100644 --- a/input/methods +++ b/input/methods @@ -11,7 +11,7 @@ # RPA RPAx ppRPA F F F # G0F2 evGF2 G0F3 evGF3 - F T F F + T F F F # G0W0 evGW qsGW F F F # G0T0 evGT qsGT diff --git a/src/QuAcK/evGF2.f90 b/src/QuAcK/evGF2.f90 index c15a205..9689c40 100644 --- a/src/QuAcK/evGF2.f90 +++ b/src/QuAcK/evGF2.f90 @@ -157,6 +157,8 @@ subroutine evGF2(BSE,TDA,maxSCF,thresh,max_diis,singlet_manifold,triplet_manifol write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' write(*,*) + stop + end if ! Perform BSE2 calculation diff --git a/src/QuAcK/evGF3.f90 b/src/QuAcK/evGF3.f90 index b9b6588..8c80c80 100644 --- a/src/QuAcK/evGF3.f90 +++ b/src/QuAcK/evGF3.f90 @@ -487,6 +487,8 @@ write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' write(*,*) + stop + endif end subroutine evGF3 diff --git a/src/QuAcK/evGW.f90 b/src/QuAcK/evGW.f90 index 007bc4a..4990ac5 100644 --- a/src/QuAcK/evGW.f90 +++ b/src/QuAcK/evGW.f90 @@ -198,7 +198,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' write(*,*) - if(BSE) stop + stop endif diff --git a/src/QuAcK/qsGW.f90 b/src/QuAcK/qsGW.f90 index 503d03d..a6b9692 100644 --- a/src/QuAcK/qsGW.f90 +++ b/src/QuAcK/qsGW.f90 @@ -240,7 +240,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' write(*,*) - if(BSE) stop + stop endif