diff --git a/input/methods b/input/methods index 2121d59..af2bd81 100644 --- a/input/methods +++ b/input/methods @@ -1,5 +1,5 @@ # RHF UHF KS MOM - T F F F + F T F F # MP2* MP3 MP2-F12 F F F # CCD CCSD CCSD(T) diff --git a/src/MBPT/print_qsGW.f90 b/src/MBPT/print_qsGW.f90 index 8eeb7da..df854d6 100644 --- a/src/MBPT/print_qsGW.f90 +++ b/src/MBPT/print_qsGW.f90 @@ -37,7 +37,8 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z EV = trace_matrix(nBas,matmul(P,V)) EJ = 0.5d0*trace_matrix(nBas,matmul(P,J)) Ex = 0.25d0*trace_matrix(nBas,matmul(P,K)) - Ec = -0.50d0*trace_matrix(nBas,matmul(P,SigC)) + Ec = 0d0 +! Ec = -0.50d0*trace_matrix(nBas,matmul(P,SigC)) EqsGW = ET + EV + EJ + Ex + Ec ! Dump results @@ -68,7 +69,7 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z write(*,*)'-------------------------------------------' write(*,'(2X,A30,F15.6,A3)') ' qsGW total energy:',EqsGW + ENuc,' au' write(*,'(2X,A30,F15.6,A3)') ' qsGW exchange energy:',Ex,' au' - write(*,'(2X,A30,F15.6,A3)') ' qsGW correlation energy:',Ec,' au' +! write(*,'(2X,A30,F15.6,A3)') ' qsGW correlation energy:',Ec,' au' write(*,'(2X,A30,F15.6,A3)') 'RPA@qsGW correlation energy:',EcRPA,' au' write(*,*)'-------------------------------------------' write(*,*) @@ -88,7 +89,7 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z write(*,'(A32,1X,F16.10,A3)') ' Two-electron energy: ',EJ + Ex,' au' write(*,'(A32,1X,F16.10,A3)') ' Hartree energy: ',EJ,' au' write(*,'(A32,1X,F16.10,A3)') ' Exchange energy: ',Ex,' au' - write(*,'(A32,1X,F16.10,A3)') ' Correlation energy: ',Ec,' au' +! write(*,'(A32,1X,F16.10,A3)') ' Correlation energy: ',Ec,' au' write(*,'(A50)') '---------------------------------------' write(*,'(A32,1X,F16.10,A3)') ' Electronic energy: ',EqsGW,' au' write(*,'(A32,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au' diff --git a/src/MBPT/print_qsUGW.f90 b/src/MBPT/print_qsUGW.f90 index 14a6bdd..553346e 100644 --- a/src/MBPT/print_qsUGW.f90 +++ b/src/MBPT/print_qsUGW.f90 @@ -102,7 +102,7 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,PGW,Ov,T,V,J,K, & -------------------------------------------------' write(*,'(2X,A30,F15.6,A3)') ' qsUGW total energy:',EqsGW + ENuc,' au' write(*,'(2X,A30,F15.6,A3)') ' qsUGW exchange energy:',sum(Ex(:)),' au' - write(*,'(2X,A30,F15.6,A3)') ' qsUGW correlation energy:',sum(Ec(:)),' au' +! write(*,'(2X,A30,F15.6,A3)') ' qsUGW correlation energy:',sum(Ec(:)),' au' write(*,'(2X,A30,F15.6,A3)') 'RPA@qsUGW correlation energy:',EcRPA,' au' write(*,*)'-------------------------------------------------------------------------------& -------------------------------------------------' @@ -141,11 +141,11 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,PGW,Ov,T,V,J,K, & write(*,'(A40,1X,F16.10,A3)') ' Exchange energy: ',sum(Ex(:)),' au' write(*,'(A40,1X,F16.10,A3)') ' Exchange a energy: ',Ex(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Exchange b energy: ',Ex(2),' au' - write(*,*) - write(*,'(A40,1X,F16.10,A3)') ' Correlation energy: ',sum(Ec(:)),' au' - write(*,'(A40,1X,F16.10,A3)') ' Correlation aa energy: ',Ec(1),' au' - write(*,'(A40,1X,F16.10,A3)') ' Correlation ab energy: ',Ec(2),' au' - write(*,'(A40,1X,F16.10,A3)') ' Correlation bb energy: ',Ec(3),' au' +! write(*,*) +! write(*,'(A40,1X,F16.10,A3)') ' Correlation energy: ',sum(Ec(:)),' au' +! write(*,'(A40,1X,F16.10,A3)') ' Correlation aa energy: ',Ec(1),' au' +! write(*,'(A40,1X,F16.10,A3)') ' Correlation ab energy: ',Ec(2),' au' +! write(*,'(A40,1X,F16.10,A3)') ' Correlation bb energy: ',Ec(3),' au' write(*,'(A60)') '-------------------------------------------------' write(*,'(A40,1X,F16.10,A3)') ' Electronic energy: ',EqsGW,' au' write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au' diff --git a/src/MBPT/qsUGW.f90 b/src/MBPT/qsUGW.f90 index a4a427c..2128d0f 100644 --- a/src/MBPT/qsUGW.f90 +++ b/src/MBPT/qsUGW.f90 @@ -332,10 +332,12 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOS ! Correlation energy - Ec(1) = - 0.25d0*trace_matrix(nBas,matmul(P(:,:,1),SigCp(:,:,1))) - Ec(2) = - 0.25d0*trace_matrix(nBas,matmul(P(:,:,1),SigCp(:,:,2))) & - - 0.25d0*trace_matrix(nBas,matmul(P(:,:,2),SigCp(:,:,1))) - Ec(3) = - 0.25d0*trace_matrix(nBas,matmul(P(:,:,2),SigCp(:,:,2))) + Ec(:) = 0d0 + +! Ec(1) = - 0.25d0*trace_matrix(nBas,matmul(P(:,:,1),SigCp(:,:,1))) +! Ec(2) = - 0.25d0*trace_matrix(nBas,matmul(P(:,:,1),SigCp(:,:,2))) & +! - 0.25d0*trace_matrix(nBas,matmul(P(:,:,2),SigCp(:,:,1))) +! Ec(3) = - 0.25d0*trace_matrix(nBas,matmul(P(:,:,2),SigCp(:,:,2))) ! Total energy