diff --git a/examples/basis.C2H2.aug-cc-pvtz b/examples/basis.C2H2.aug-cc-pvtz new file mode 100644 index 0000000..85d2212 --- /dev/null +++ b/examples/basis.C2H2.aug-cc-pvtz @@ -0,0 +1,132 @@ +1 14 +S 8 + 1 8236.0000000 0.0005310 + 2 1235.0000000 0.0041080 + 3 280.8000000 0.0210870 + 4 79.2700000 0.0818530 + 5 25.5900000 0.2348170 + 6 8.9970000 0.4344010 + 7 3.3190000 0.3461290 + 8 0.3643000 -0.0089830 +S 8 + 1 8236.0000000 -0.0001130 + 2 1235.0000000 -0.0008780 + 3 280.8000000 -0.0045400 + 4 79.2700000 -0.0181330 + 5 25.5900000 -0.0557600 + 6 8.9970000 -0.1268950 + 7 3.3190000 -0.1703520 + 8 0.3643000 0.5986840 +S 1 + 1 0.9059000 1.0000000 +S 1 + 1 0.1285000 1.0000000 +S 1 + 1 0.0440200 1.0000000 +P 3 + 1 18.7100000 0.0140310 + 2 4.1330000 0.0868660 + 3 1.2000000 0.2902160 +P 1 + 1 0.3827000 1.0000000 +P 1 + 1 0.1209000 1.0000000 +P 1 + 1 0.0356900 1.0000000 +D 1 + 1 1.0970000 1.0000000 +D 1 + 1 0.3180000 1.0000000 +D 1 + 1 0.1000000 1.0000000 +F 1 + 1 0.7610000 1.0000000 +F 1 + 1 0.2680000 1.0000000 +2 14 +S 8 + 1 8236.0000000 0.0005310 + 2 1235.0000000 0.0041080 + 3 280.8000000 0.0210870 + 4 79.2700000 0.0818530 + 5 25.5900000 0.2348170 + 6 8.9970000 0.4344010 + 7 3.3190000 0.3461290 + 8 0.3643000 -0.0089830 +S 8 + 1 8236.0000000 -0.0001130 + 2 1235.0000000 -0.0008780 + 3 280.8000000 -0.0045400 + 4 79.2700000 -0.0181330 + 5 25.5900000 -0.0557600 + 6 8.9970000 -0.1268950 + 7 3.3190000 -0.1703520 + 8 0.3643000 0.5986840 +S 1 + 1 0.9059000 1.0000000 +S 1 + 1 0.1285000 1.0000000 +S 1 + 1 0.0440200 1.0000000 +P 3 + 1 18.7100000 0.0140310 + 2 4.1330000 0.0868660 + 3 1.2000000 0.2902160 +P 1 + 1 0.3827000 1.0000000 +P 1 + 1 0.1209000 1.0000000 +P 1 + 1 0.0356900 1.0000000 +D 1 + 1 1.0970000 1.0000000 +D 1 + 1 0.3180000 1.0000000 +D 1 + 1 0.1000000 1.0000000 +F 1 + 1 0.7610000 1.0000000 +F 1 + 1 0.2680000 1.0000000 +3 9 +S 3 + 1 33.8700000 0.0060680 + 2 5.0950000 0.0453080 + 3 1.1590000 0.2028220 +S 1 + 1 0.3258000 1.0000000 +S 1 + 1 0.1027000 1.0000000 +S 1 + 1 0.0252600 1.0000000 +P 1 + 1 1.4070000 1.0000000 +P 1 + 1 0.3880000 1.0000000 +P 1 + 1 0.1020000 1.0000000 +D 1 + 1 1.0570000 1.0000000 +D 1 + 1 0.2470000 1.0000000 +4 9 +S 3 + 1 33.8700000 0.0060680 + 2 5.0950000 0.0453080 + 3 1.1590000 0.2028220 +S 1 + 1 0.3258000 1.0000000 +S 1 + 1 0.1027000 1.0000000 +S 1 + 1 0.0252600 1.0000000 +P 1 + 1 1.4070000 1.0000000 +P 1 + 1 0.3880000 1.0000000 +P 1 + 1 0.1020000 1.0000000 +D 1 + 1 1.0570000 1.0000000 +D 1 + 1 0.2470000 1.0000000 diff --git a/examples/basis.N2.sadlej+ b/examples/basis.N2.sadlej+ new file mode 100644 index 0000000..fc2bbb0 --- /dev/null +++ b/examples/basis.N2.sadlej+ @@ -0,0 +1,78 @@ +1 14 +S 5 +1 8104.0716 .000802 +2 1216.0215 .006174 +3 277.23428 .031233 +4 76.904023 .115198 +5 25.874419 .296951 +S 2 +1 9.346767 .447349 +2 3.579794 .245003 +S 1 +1 0.739610 1. +S 1 +1 0.222617 1. +S 1 +1 0.067006 1. +S 1 +1 0.0202000 1.0000000 +S 1 +1 0.0060800 1.0000000 +P 4 +1 26.868987 .014478 +2 5.991227 .091156 +3 1.750842 .297420 +4 0.560511 .493796 +P 1 +1 0.175948 1. +P 1 +1 0.055231 1. +P 1 +1 0.0173000 1.0000000 +D 2 +1 1.750842 .224774 +2 0.560511 .659562 +D 2 +1 0.175948 .871355 +2 0.055231 .704217 +D 1 +1 0.0173000 1.0000000 +2 14 +S 5 +1 8104.0716 .000802 +2 1216.0215 .006174 +3 277.23428 .031233 +4 76.904023 .115198 +5 25.874419 .296951 +S 2 +1 9.346767 .447349 +2 3.579794 .245003 +S 1 +1 0.739610 1. +S 1 +1 0.222617 1. +S 1 +1 0.067006 1. +S 1 +1 0.0202000 1.0000000 +S 1 +1 0.0060800 1.0000000 +P 4 +1 26.868987 .014478 +2 5.991227 .091156 +3 1.750842 .297420 +4 0.560511 .493796 +P 1 +1 0.175948 1. +P 1 +1 0.055231 1. +P 1 +1 0.0173000 1.0000000 +D 2 +1 1.750842 .224774 +2 0.560511 .659562 +D 2 +1 0.175948 .871355 +2 0.055231 .704217 +D 1 +1 0.0173000 1.0000000 diff --git a/examples/molecule.C2H2 b/examples/molecule.C2H2 new file mode 100644 index 0000000..4cadd2c --- /dev/null +++ b/examples/molecule.C2H2 @@ -0,0 +1,7 @@ +# nAt nEla nElb nCore nRyd + 4 7 7 0 0 +# Znuc x y z +C 0.00000000 0.00000000 +1.14048351 +C 0.00000000 0.00000000 -1.14048351 +H 0.00000000 0.00000000 +3.14009043 +H 0.00000000 0.00000000 -3.14009043 diff --git a/src/QuAcK/Bethe_Salpeter_dynamic_perturbation.f90 b/src/QuAcK/Bethe_Salpeter_dynamic_perturbation.f90 index 4bc49f8..07d1fc2 100644 --- a/src/QuAcK/Bethe_Salpeter_dynamic_perturbation.f90 +++ b/src/QuAcK/Bethe_Salpeter_dynamic_perturbation.f90 @@ -27,7 +27,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,O integer :: ia - logical :: dTDA = .false. + logical :: dTDA = .true. integer,parameter :: maxS = 10 double precision :: gapGW