From fdaf4833992b6761036bb500c5ddba652e4d7cbe Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Sat, 6 Jun 2020 21:34:39 +0200 Subject: [PATCH] fix bug --- input/basis | 126 ++++++++---------- input/methods | 2 +- input/molecule | 2 - input/molecule.xyz | 4 +- .../Bethe_Salpeter_AB_matrix_dynamic.f90 | 4 +- .../Bethe_Salpeter_dynamic_perturbation.f90 | 2 +- 6 files changed, 62 insertions(+), 78 deletions(-) diff --git a/input/basis b/input/basis index fc2bbb0..80356bb 100644 --- a/input/basis +++ b/input/basis @@ -1,78 +1,64 @@ -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 +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 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 +1 2.248000E-01 1.000000E+00 P 4 -1 26.868987 .014478 -2 5.991227 .091156 -3 1.750842 .297420 -4 0.560511 .493796 +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 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 +1 2.185000E-01 1.000000E+00 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 +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 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 +1 2.248000E-01 1.000000E+00 P 4 -1 26.868987 .014478 -2 5.991227 .091156 -3 1.750842 .297420 -4 0.560511 .493796 +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 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 +1 2.185000E-01 1.000000E+00 D 1 -1 0.0173000 1.0000000 +1 8.170000E-01 1.0000000 diff --git a/input/methods b/input/methods index 3704d04..63c03d4 100644 --- a/input/methods +++ b/input/methods @@ -9,7 +9,7 @@ # CIS CID CISD F F F # RPA RPAx ppRPA - F T F + F F F # G0F2 evGF2 G0F3 evGF3 F F F F # G0W0 evGW qsGW diff --git a/input/molecule b/input/molecule index 1c362d4..76ebcdf 100644 --- a/input/molecule +++ b/input/molecule @@ -1,7 +1,5 @@ # nAt nEla nElb nCore nRyd 2 7 7 0 0 # Znuc x y z - N 0. 0. 0. - N 0. 0. 2.0749193 N 0. 0. -1.04008632 N 0. 0. +1.04008632 diff --git a/input/molecule.xyz b/input/molecule.xyz index 2647459..e1773f0 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 1.0980000871 + N 0.0000000000 0.0000000000 -0.5503900175 + N 0.0000000000 0.0000000000 0.5503900175 diff --git a/src/QuAcK/Bethe_Salpeter_AB_matrix_dynamic.f90 b/src/QuAcK/Bethe_Salpeter_AB_matrix_dynamic.f90 index 0e6cde2..7e0fd20 100644 --- a/src/QuAcK/Bethe_Salpeter_AB_matrix_dynamic.f90 +++ b/src/QuAcK/Bethe_Salpeter_AB_matrix_dynamic.f90 @@ -51,8 +51,8 @@ subroutine Bethe_Salpeter_AB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,O do kc=1,maxS - chi_A = chi_A + rho(i,j,kc)*rho(a,b,kc)*OmRPA(kc)/OmRPA(kc)**2 + eta**2 - chi_B = chi_B + rho(i,b,kc)*rho(a,j,kc)*OmRPA(kc)/OmRPA(kc)**2 + eta**2 + chi_A = chi_A + rho(i,j,kc)*rho(a,b,kc)*OmRPA(kc)/(OmRPA(kc)**2 + eta**2) + chi_B = chi_B + rho(i,b,kc)*rho(a,j,kc)*OmRPA(kc)/(OmRPA(kc)**2 + eta**2) enddo diff --git a/src/QuAcK/Bethe_Salpeter_dynamic_perturbation.f90 b/src/QuAcK/Bethe_Salpeter_dynamic_perturbation.f90 index 07d1fc2..4bc49f8 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 = .true. + logical :: dTDA = .false. integer,parameter :: maxS = 10 double precision :: gapGW