From e13c9866fbb484a383af0b1fe7504ad2f5ee76ef Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Mon, 8 Nov 2021 16:45:29 +0100 Subject: [PATCH] fix bug in T matrix --- input/methods | 8 ++++---- src/MBPT/dynamic_Tmatrix_A.f90 | 4 ++-- src/MBPT/dynamic_Tmatrix_ZA.f90 | 2 +- src/MBPT/static_Tmatrix_TA.f90 | 4 ++-- src/MBPT/static_Tmatrix_TB.f90 | 4 ++-- 5 files changed, 11 insertions(+), 11 deletions(-) diff --git a/input/methods b/input/methods index 4879570..efad4bb 100644 --- a/input/methods +++ b/input/methods @@ -1,5 +1,5 @@ # RHF UHF KS MOM - F F T F + T F F F # MP2* MP3 MP2-F12 F F F # CCD DCD CCSD CCSD(T) @@ -11,11 +11,11 @@ # RPA* RPAx* ppRPA F F F # G0F2* evGF2* qsGF2* G0F3 evGF3 - F F F F F + T F F F F # G0W0* evGW* qsGW* ufG0W0 ufGW - F F F F F + T F F F F # G0T0 evGT qsGT - F F F + T F F # MCMP2 F # * unrestricted version available diff --git a/src/MBPT/dynamic_Tmatrix_A.f90 b/src/MBPT/dynamic_Tmatrix_A.f90 index 2120a3a..7ab7ae5 100644 --- a/src/MBPT/dynamic_Tmatrix_A.f90 +++ b/src/MBPT/dynamic_Tmatrix_A.f90 @@ -60,7 +60,7 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O end do do kl=1,nOO - chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/(Omega2(kl)**2 + eta**2) + chi = chi - rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/(Omega2(kl)**2 + eta**2) end do A_dyn(ia,jb) = A_dyn(ia,jb) - 2d0*lambda*chi @@ -77,7 +77,7 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2) end do - A_dyn(ia,jb) = A_dyn(ia,jb) - 2d0*lambda*chi + A_dyn(ia,jb) = A_dyn(ia,jb) + 2d0*lambda*chi end do end do diff --git a/src/MBPT/dynamic_Tmatrix_ZA.f90 b/src/MBPT/dynamic_Tmatrix_ZA.f90 index ad7cbee..d3792a5 100644 --- a/src/MBPT/dynamic_Tmatrix_ZA.f90 +++ b/src/MBPT/dynamic_Tmatrix_ZA.f90 @@ -63,7 +63,7 @@ subroutine dynamic_Tmatrix_ZA(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1, chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*(eps**2 - eta**2)/(eps**2 + eta**2)**2 end do - ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + 2d0*lambda*chi + ZA_dyn(ia,jb) = ZA_dyn(ia,jb) - 2d0*lambda*chi end do end do diff --git a/src/MBPT/static_Tmatrix_TA.f90 b/src/MBPT/static_Tmatrix_TA.f90 index a316f56..d6e48aa 100644 --- a/src/MBPT/static_Tmatrix_TA.f90 +++ b/src/MBPT/static_Tmatrix_TA.f90 @@ -52,8 +52,8 @@ subroutine static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r do kl=1,nOO eps = Omega2(kl)**2 + eta**2 -! chi = chi + lambda*rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/eps - chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/eps +! chi = chi - lambda*rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/eps + chi = chi - rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/eps enddo TA(ia,jb) = TA(ia,jb) + 2d0*lambda*chi diff --git a/src/MBPT/static_Tmatrix_TB.f90 b/src/MBPT/static_Tmatrix_TB.f90 index d7c8cc6..9c00e8a 100644 --- a/src/MBPT/static_Tmatrix_TB.f90 +++ b/src/MBPT/static_Tmatrix_TB.f90 @@ -52,8 +52,8 @@ subroutine static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r do kl=1,nOO eps = Omega2(kl)**2 + eta**2 -! chi = chi + lambda*rho2(i,b,kl)*rho2(a,j,kl)*Omega2(kl)/eps - chi = chi + rho2(i,b,kl)*rho2(a,j,kl)*Omega2(kl)/eps +! chi = chi - lambda*rho2(i,b,kl)*rho2(a,j,kl)*Omega2(kl)/eps + chi = chi - rho2(i,b,kl)*rho2(a,j,kl)*Omega2(kl)/eps enddo TB(ia,jb) = TB(ia,jb) + 2d0*lambda*chi