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https://github.com/pfloos/quack
synced 2024-12-23 04:43:42 +01:00
AO <-> MO modifs
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67f8fcd0da
commit
94cc75309e
@ -1,4 +1,4 @@
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subroutine AOtoMO_transform(nBas,c,A)
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subroutine AOtoMO_transform(nBas,c,A,B)
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! Perform AO to MO transformation of a matrix A for given coefficients c
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@ -8,11 +8,12 @@ subroutine AOtoMO_transform(nBas,c,A)
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integer,intent(in) :: nBas
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double precision,intent(in) :: c(nBas,nBas)
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double precision,intent(in) :: A(nBas,nBas)
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! Output variables
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double precision,intent(inout):: A(nBas,nBas)
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double precision,intent(out) :: B(nBas,nBas)
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A = matmul(transpose(c),matmul(A,c))
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B = matmul(transpose(c),matmul(A,c))
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end subroutine
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@ -10,11 +10,11 @@ subroutine AOtoMO_transform_GHF(nBas,nBas2,Ca,Cb,A,B)
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integer,intent(in) :: nBas2
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double precision,intent(in) :: Ca(nBas,nBas2)
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double precision,intent(in) :: Cb(nBas,nBas2)
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double precision,intent(inout):: A(nBas,nBas)
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double precision,intent(in) :: A(nBas,nBas)
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! Output variables
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double precision,intent(inout):: B(nBas2,nBas2)
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double precision,intent(out) :: B(nBas2,nBas2)
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B = matmul(transpose(Ca),matmul(A,Ca)) &
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+ matmul(transpose(Cb),matmul(A,Cb))
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@ -1,4 +1,4 @@
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subroutine MOtoAO_transform(nBas,S,c,A)
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subroutine MOtoAO_transform(nBas,S,c,B,A)
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! Perform MO to AO transformation of a matrix A for a given metric S
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! and coefficients c
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@ -8,7 +8,9 @@ subroutine MOtoAO_transform(nBas,S,c,A)
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! Input variables
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integer,intent(in) :: nBas
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double precision,intent(in) :: S(nBas,nBas),c(nBas,nBas)
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: c(nBas,nBas)
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double precision,intent(in) :: B(nBas,nBas)
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! Local variables
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@ -16,12 +18,12 @@ subroutine MOtoAO_transform(nBas,S,c,A)
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! Output variables
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double precision,intent(inout):: A(nBas,nBas)
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double precision,intent(out) :: A(nBas,nBas)
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! Memory allocation
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allocate(Sc(nBas,nBas))
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Sc = matmul(S,c)
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A = matmul(Sc,matmul(A,transpose(Sc)))
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A = matmul(Sc,matmul(B,transpose(Sc)))
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end subroutine
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@ -73,7 +73,6 @@ subroutine qsGF2(maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,tr
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double precision,allocatable :: K(:,:)
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double precision,allocatable :: SigC(:,:)
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double precision,allocatable :: SigCp(:,:)
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double precision,allocatable :: SigCm(:,:)
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double precision,allocatable :: Z(:)
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double precision,allocatable :: error(:,:)
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@ -104,7 +103,7 @@ subroutine qsGF2(maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,tr
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! Memory allocation
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allocate(eGF(nBas),eOld(nbas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), &
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J(nBas,nBas),K(nBas,nBas),SigC(nBas,nBas),SigCp(nBas,nBas),SigCm(nBas,nBas),Z(nBas), &
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J(nBas,nBas),K(nBas,nBas),SigC(nBas,nBas),SigCp(nBas,nBas),Z(nBas), &
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error(nBas,nBas),error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
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! Initialization
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@ -157,10 +156,9 @@ subroutine qsGF2(maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,tr
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! Make correlation self-energy Hermitian and transform it back to AO basis
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SigCp = 0.5d0*(SigC + transpose(SigC))
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SigCm = 0.5d0*(SigC - transpose(SigC))
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SigC = 0.5d0*(SigC + transpose(SigC))
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call MOtoAO_transform(nBas,S,c,SigCp)
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call MOtoAO_transform(nBas,S,c,SigC,SigCp)
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! Solve the quasi-particle equation
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@ -253,7 +251,7 @@ subroutine qsGF2(maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,tr
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! Deallocate memory
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deallocate(c,cp,P,F,Fp,J,K,SigC,SigCp,SigCm,Z,error,error_diis,F_diis)
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deallocate(c,cp,P,F,Fp,J,K,SigC,SigCp,Z,error,error_diis,F_diis)
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! Perform BSE calculation
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@ -84,7 +84,6 @@ subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,spin_conserved,spin_f
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double precision,allocatable :: K(:,:,:)
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double precision,allocatable :: SigC(:,:,:)
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double precision,allocatable :: SigCp(:,:,:)
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double precision,allocatable :: SigCm(:,:,:)
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double precision,allocatable :: Z(:,:)
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double precision,allocatable :: error(:,:,:)
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@ -120,7 +119,7 @@ subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,spin_conserved,spin_f
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allocate(eGF2(nBas,nspin),eOld(nBas,nspin),c(nBas,nBas,nspin),cp(nBas,nBas,nspin),P(nBas,nBas,nspin),F(nBas,nBas,nspin), &
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Fp(nBas,nBas,nspin),J(nBas,nBas,nspin),K(nBas,nBas,nspin),SigC(nBas,nBas,nspin),SigCp(nBas,nBas,nspin), &
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SigCm(nBas,nBas,nspin),Z(nBas,nspin),error(nBas,nBas,nspin),error_diis(nBasSq,max_diis,nspin), &
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Z(nBas,nspin),error(nBas,nBas,nspin),error_diis(nBasSq,max_diis,nspin), &
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F_diis(nBasSq,max_diis,nspin))
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! Initialization
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@ -191,12 +190,11 @@ subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,spin_conserved,spin_f
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! Make correlation self-energy Hermitian and transform it back to AO basis
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do is=1,nspin
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SigCp(:,:,is) = 0.5d0*(SigC(:,:,is) + transpose(SigC(:,:,is)))
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SigCm(:,:,is) = 0.5d0*(SigC(:,:,is) - transpose(SigC(:,:,is)))
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SigC(:,:,is) = 0.5d0*(SigC(:,:,is) + transpose(SigC(:,:,is)))
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end do
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do is=1,nspin
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call MOtoAO_transform(nBas,S,c(:,:,is),SigCp(:,:,is))
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call MOtoAO_transform(nBas,S,c(:,:,is),SigC(:,:,is),SigCp(:,:,is))
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end do
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! Solve the quasi-particle equation
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@ -326,7 +324,7 @@ subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,spin_conserved,spin_f
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! Deallocate memory
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deallocate(cp,P,F,Fp,J,K,SigC,SigCp,SigCm,Z,error,error_diis,F_diis)
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deallocate(cp,P,F,Fp,J,K,SigC,SigCp,Z,error,error_diis,F_diis)
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! Perform BSE calculation
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@ -93,7 +93,6 @@ subroutine qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
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double precision,allocatable :: K(:,:)
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double precision,allocatable :: Sig(:,:)
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double precision,allocatable :: Sigp(:,:)
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double precision,allocatable :: Sigm(:,:)
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double precision,allocatable :: Z(:)
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double precision,allocatable :: error(:,:)
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@ -131,7 +130,7 @@ subroutine qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
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! Memory allocation
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allocate(Aph(nS,nS),Bph(nS,nS),eGT(nBas),eOld(nBas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), &
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J(nBas,nBas),K(nBas,nBas),Sig(nBas,nBas),Sigp(nBas,nBas),Sigm(nBas,nBas),Z(nBas),Om(nS),XpY(nS,nS),XmY(nS,nS), &
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J(nBas,nBas),K(nBas,nBas),Sig(nBas,nBas),Sigp(nBas,nBas),Z(nBas),Om(nS),XpY(nS,nS),XmY(nS,nS), &
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rhoL(nBas,nBas,nS),rhoR(nBas,nBas,nS),error(nBas,nBas),error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
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! Initialization
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@ -189,10 +188,9 @@ subroutine qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
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! Make correlation self-energy Hermitian and transform it back to AO basis
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Sigp = 0.5d0*(Sig + transpose(Sig))
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Sigm = 0.5d0*(Sig - transpose(Sig))
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Sig = 0.5d0*(Sig + transpose(Sig))
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call MOtoAO_transform(nBas,S,c,Sigp)
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call MOtoAO_transform(nBas,S,c,Sig,Sigp)
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! Solve the quasi-particle equation
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@ -278,7 +276,7 @@ subroutine qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
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! Deallocate memory
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deallocate(c,cp,P,F,Fp,J,K,Sig,Sigp,Sigm,Z,Om,XpY,XmY,rhoL,rhoR,error,error_diis,F_diis)
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deallocate(c,cp,P,F,Fp,J,K,Sig,Sigp,Z,Om,XpY,XmY,rhoL,rhoR,error,error_diis,F_diis)
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! Perform BSE calculation
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@ -92,7 +92,6 @@ subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,T
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double precision,allocatable :: K(:,:)
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double precision,allocatable :: Sig(:,:)
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double precision,allocatable :: Sigp(:,:)
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double precision,allocatable :: Sigm(:,:)
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double precision,allocatable :: Z(:)
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double precision,allocatable :: error(:,:)
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@ -138,7 +137,7 @@ subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,T
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! Memory allocation
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allocate(eGT(nBas),eOld(nBas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), &
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J(nBas,nBas),K(nBas,nBas),Sig(nBas,nBas),Sigp(nBas,nBas),Sigm(nBas,nBas),Z(nBas), &
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J(nBas,nBas),K(nBas,nBas),Sig(nBas,nBas),Sigp(nBas,nBas),Z(nBas), &
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error(nBas,nBas),error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
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allocate(Om1s(nVVs),X1s(nVVs,nVVs),Y1s(nOOs,nVVs), &
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@ -233,10 +232,9 @@ subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,T
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! Make correlation self-energy Hermitian and transform it back to AO basis
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Sigp = 0.5d0*(Sig + transpose(Sig))
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Sigm = 0.5d0*(Sig - transpose(Sig))
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Sig = 0.5d0*(Sig + transpose(Sig))
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call MOtoAO_transform(nBas,S,c,Sigp)
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call MOtoAO_transform(nBas,S,c,Sig,Sigp)
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! Solve the quasi-particle equation
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@ -322,7 +320,7 @@ subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,T
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! Deallocate memory
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deallocate(c,cp,P,F,Fp,J,K,Sig,Sigp,Sigm,Z,error,error_diis,F_diis)
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deallocate(c,cp,P,F,Fp,J,K,Sig,Sigp,Z,error,error_diis,F_diis)
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! Perform BSE calculation
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@ -91,7 +91,6 @@ subroutine qsUGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
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double precision,allocatable :: K(:,:,:)
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double precision,allocatable :: SigT(:,:,:)
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double precision,allocatable :: SigTp(:,:,:)
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double precision,allocatable :: SigTm(:,:,:)
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double precision,allocatable :: Z(:,:)
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double precision,allocatable :: eGT(:,:)
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double precision,allocatable :: eOld(:,:)
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@ -131,7 +130,7 @@ subroutine qsUGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
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! Memory allocation
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allocate(SigT(nBas,nbas,nspin),SigTp(nBas,nbas,nspin),SigTm(nBas,nbas,nspin), &
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allocate(SigT(nBas,nbas,nspin),SigTp(nBas,nbas,nspin), &
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Z(nBas,nspin),eGT(nBas,nspin),eOld(nBas,nspin), &
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error_diis(nBas,max_diis,nspin),e_diis(nBasSq,max_diis,nspin), &
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F_diis(nBasSq,max_diis,nspin),error(nBas,nBas,nspin),&
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@ -274,12 +273,11 @@ subroutine qsUGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
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! Make correlation self-energy Hermitian and transform it back to AO basis
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do ispin=1,nspin
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SigTp(:,:,ispin) = 0.5d0*(SigT(:,:,ispin) + transpose(SigT(:,:,ispin)))
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SigTm(:,:,ispin) = 0.5d0*(SigT(:,:,ispin) - transpose(SigT(:,:,ispin)))
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SigT(:,:,ispin) = 0.5d0*(SigT(:,:,ispin) + transpose(SigT(:,:,ispin)))
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end do
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do ispin=1,nspin
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call MOtoAO_transform(nBas,S,c(:,:,ispin),SigTp(:,:,ispin))
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call MOtoAO_transform(nBas,S,c(:,:,ispin),SigT(:,:,ispin),SigTp(:,:,ispin))
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end do
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! Solve the quasi-particle equation
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@ -409,6 +407,6 @@ write(*,*) 'EcGM', EcGM(1)
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Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,rho1aa,rho2aa, &
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Om1bb,X1bb,Y1bb,Om2bb,X2bb,Y2bb,rho1bb,rho2bb)
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deallocate(c,cp,P,F,Fp,J,K,SigT,SigTp,SigTm,Z,error,error_diis,F_diis)
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deallocate(c,cp,P,F,Fp,J,K,SigT,SigTp,Z,error,error_diis,F_diis)
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end subroutine
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@ -77,10 +77,10 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
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double precision,allocatable :: F_diis(:,:)
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double precision,allocatable :: Aph(:,:)
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double precision,allocatable :: Bph(:,:)
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double precision,allocatable :: OmRPA(:)
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double precision,allocatable :: XpY_RPA(:,:)
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double precision,allocatable :: XmY_RPA(:,:)
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double precision,allocatable :: rho_RPA(:,:,:)
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double precision,allocatable :: Om(:)
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double precision,allocatable :: XpY(:,:)
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double precision,allocatable :: XmY(:,:)
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double precision,allocatable :: rho(:,:,:)
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double precision,allocatable :: c(:,:)
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double precision,allocatable :: cp(:,:)
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double precision,allocatable :: eGW(:)
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@ -91,6 +91,7 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
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double precision,allocatable :: J(:,:)
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double precision,allocatable :: K(:,:)
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double precision,allocatable :: SigC(:,:)
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double precision,allocatable :: SigCp(:,:)
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double precision,allocatable :: Z(:)
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double precision,allocatable :: error(:,:)
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@ -128,8 +129,8 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
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! Memory allocation
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allocate(eGW(nBas),eOld(nBas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), &
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J(nBas,nBas),K(nBas,nBas),SigC(nBas,nBas),Z(nBas),Aph(nS,nS),Bph(nS,nS),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS), &
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rho_RPA(nBas,nBas,nS),error(nBas,nBas),error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
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J(nBas,nBas),K(nBas,nBas),SigC(nBas,nBas),SigCp(nBas,nBas),Z(nBas),Aph(nS,nS),Bph(nS,nS), &
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Om(nS),XpY(nS,nS),XmY(nS,nS),rho(nBas,nBas,nS),error(nBas,nBas),error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
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! Initialization
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@ -169,9 +170,8 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
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call wall_time(tao1)
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dipole_int_MO(:,:,:) = dipole_int_AO(:,:,:)
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do ixyz=1,ncart
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call AOtoMO_transform(nBas,cHF,dipole_int_MO(:,:,ixyz))
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call AOtoMO_transform(nBas,cHF,dipole_int_AO(:,:,ixyz),dipole_int_MO(:,:,ixyz))
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end do
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call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO,ERI_MO)
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@ -187,40 +187,39 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
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call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO,Aph)
|
||||
if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
|
||||
|
||||
call phLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
|
||||
|
||||
call wall_time(tlr2)
|
||||
|
||||
tlr = tlr + tlr2 -tlr1
|
||||
|
||||
if(print_W) call print_excitation_energies('phRPA@SRG-qsGW',ispin,nS,OmRPA)
|
||||
if(print_W) call print_excitation_energies('phRPA@SRG-qsGW',ispin,nS,Om)
|
||||
|
||||
! Compute correlation part of the self-energy
|
||||
|
||||
call wall_time(tex1)
|
||||
|
||||
call GW_excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY_RPA,rho_RPA)
|
||||
call GW_excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY,rho)
|
||||
|
||||
call wall_time(tex2)
|
||||
tex=tex+tex2-tex1
|
||||
|
||||
call wall_time(tsrg1)
|
||||
call SRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC,Z)
|
||||
call SRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
|
||||
|
||||
call wall_time(tsrg2)
|
||||
|
||||
tsrg = tsrg + tsrg2 -tsrg1
|
||||
|
||||
|
||||
! Make correlation self-energy Hermitian and transform it back to AO basis
|
||||
|
||||
call wall_time(tmo1)
|
||||
call MOtoAO_transform(nBas,S,c,SigC)
|
||||
call MOtoAO_transform(nBas,S,c,SigC,SigCp)
|
||||
call wall_time(tmo2)
|
||||
tmo = tmo + tmo2 - tmo1
|
||||
! Solve the quasi-particle equation
|
||||
|
||||
F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) + SigC(:,:)
|
||||
F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) + SigCp(:,:)
|
||||
|
||||
! Compute commutator and convergence criteria
|
||||
|
||||
@ -241,7 +240,8 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
|
||||
cp(:,:) = Fp(:,:)
|
||||
call diagonalize_matrix(nBas,cp,eGW)
|
||||
c = matmul(X,cp)
|
||||
SigC = matmul(transpose(c),matmul(SigC,c))
|
||||
|
||||
call AOtoMO_transform(nBas,c,SigCp,SigC)
|
||||
|
||||
! Compute new density matrix in the AO basis
|
||||
|
||||
@ -309,7 +309,7 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
|
||||
|
||||
! Deallocate memory
|
||||
|
||||
deallocate(c,cp,P,F,Fp,J,K,SigC,Z,OmRPA,XpY_RPA,XmY_RPA,rho_RPA,error,error_diis,F_diis)
|
||||
deallocate(c,cp,P,F,Fp,J,K,SigC,Z,Om,XpY,XmY,rho,error,error_diis,F_diis)
|
||||
|
||||
! Perform BSE calculation
|
||||
|
||||
|
||||
@ -29,6 +29,7 @@ subroutine print_qsGGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC,Z,ENuc,ET,EV,EJ,E
|
||||
|
||||
! Local variables
|
||||
|
||||
logical :: dump_orb = .false.
|
||||
integer :: p,ixyz,HOMO,LUMO
|
||||
double precision :: Gap
|
||||
double precision,external :: trace_matrix
|
||||
@ -103,11 +104,13 @@ subroutine print_qsGGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC,Z,ENuc,ET,EV,EJ,E
|
||||
write(*,'(A50)') '-----------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
if(dump_orb) then
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
write(*,'(A32)') ' qsGGW orbital coefficients'
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
call matout(nBas,nBas,c)
|
||||
write(*,*)
|
||||
end if
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
write(*,'(A32)') ' qsGGW orbital energies'
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
|
||||
@ -29,6 +29,7 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC,Z,ENuc,ET,EV,EJ,Ex
|
||||
|
||||
! Local variables
|
||||
|
||||
logical :: dump_orb = .false.
|
||||
integer :: p,ixyz,HOMO,LUMO
|
||||
double precision :: Gap
|
||||
double precision,external :: trace_matrix
|
||||
@ -103,11 +104,13 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC,Z,ENuc,ET,EV,EJ,Ex
|
||||
write(*,'(A50)') '-----------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
if(dump_orb) then
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
write(*,'(A32)') ' qsGW MO coefficients'
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
call matout(nBas,nBas,c)
|
||||
write(*,*)
|
||||
end if
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
write(*,'(A32)') ' qsGW MO energies'
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
|
||||
@ -31,6 +31,7 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,Ov, &
|
||||
|
||||
! Local variables
|
||||
|
||||
logical :: dump_orb = .false.
|
||||
integer :: p
|
||||
integer :: ispin,ixyz
|
||||
double precision :: HOMO(nspin)
|
||||
@ -158,6 +159,7 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,Ov, &
|
||||
|
||||
! Print orbitals
|
||||
|
||||
if(dump_orb) then
|
||||
write(*,'(A50)') '-----------------------------------------'
|
||||
write(*,'(A50)') 'qsUGW spin-up orbital coefficients '
|
||||
write(*,'(A50)') '-----------------------------------------'
|
||||
@ -168,7 +170,8 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,Ov, &
|
||||
write(*,'(A50)') '-----------------------------------------'
|
||||
call matout(nBas,nBas,cGW(:,:,2))
|
||||
write(*,*)
|
||||
end if
|
||||
|
||||
endif
|
||||
end if
|
||||
|
||||
end subroutine
|
||||
|
||||
@ -65,7 +65,7 @@ subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
|
||||
double precision :: EK,EKaaaa,EKabba,EKbaab,EKbbbb
|
||||
double precision :: EqsGW
|
||||
double precision :: EcRPA
|
||||
double precision :: EcBSE(nspin)
|
||||
double precision :: EcBSE
|
||||
double precision :: EcGM
|
||||
double precision :: Conv
|
||||
double precision :: rcond
|
||||
@ -93,7 +93,6 @@ subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
|
||||
double precision,allocatable :: C(:,:)
|
||||
double precision,allocatable :: Cp(:,:)
|
||||
double precision,allocatable :: eGW(:)
|
||||
double precision,allocatable :: eOld(:)
|
||||
double precision,allocatable :: P(:,:)
|
||||
double precision,allocatable :: F(:,:)
|
||||
double precision,allocatable :: H(:,:)
|
||||
@ -101,15 +100,16 @@ subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
|
||||
double precision,allocatable :: X(:,:)
|
||||
double precision,allocatable :: Fp(:,:)
|
||||
double precision,allocatable :: SigC(:,:)
|
||||
double precision,allocatable :: SigCp(:,:)
|
||||
double precision,allocatable :: Z(:)
|
||||
double precision,allocatable :: err(:,:)
|
||||
|
||||
! Hello world
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'************************************************'
|
||||
write(*,*)'| Self-consistent qsGW calculation |'
|
||||
write(*,*)'************************************************'
|
||||
write(*,*)'********************************'
|
||||
write(*,*)'| Generalized qsGW Calculation |'
|
||||
write(*,*)'********************************'
|
||||
write(*,*)
|
||||
|
||||
! Warning
|
||||
@ -138,17 +138,15 @@ subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
|
||||
|
||||
! Memory allocation
|
||||
|
||||
|
||||
allocate(P(nBas2,nBas2),Jaa(nBas,nBas),Jbb(nBas,nBas), &
|
||||
allocate(Ca(nBas,nBas2),Cb(nBas,nBas2),P(nBas2,nBas2),Jaa(nBas,nBas),Jbb(nBas,nBas), &
|
||||
Kaa(nBas,nBas),Kab(nBas,nBas),Kba(nBas,nBas),Kbb(nBas,nBas), &
|
||||
Faa(nBas,nBas),Fab(nBas,nBas),Fba(nBas,nBas),Fbb(nBas,nBas), &
|
||||
Paa(nBas,nBas),Pab(nBas,nBas),Pba(nBas,nBas),Pbb(nBas,nBas), &
|
||||
F(nBas2,nBas2),Fp(nBas2,nBas2),C(nBas2,nBas2),Cp(nBas2,nBas2), &
|
||||
H(nBas2,nBas2),S(nBas2,nBas2),X(nBas2,nBas2),err(nBas2,nBas2), &
|
||||
err_diis(nBas2Sq,max_diis),F_diis(nBas2Sq,max_diis))
|
||||
|
||||
allocate(eGW(nBas2),eOld(nBas2),SigC(nBas2,nBas2),Z(nBas2), &
|
||||
Aph(nS,nS),Bph(nS,nS),Om(nS),XpY(nS,nS),XmY(nS,nS),rho(nBas2,nBas2,nS))
|
||||
err_diis(nBas2Sq,max_diis),F_diis(nBas2Sq,max_diis), &
|
||||
eGW(nBas2),SigC(nBas2,nBas2),SigCp(nBas,nBas),Z(nBas2),Aph(nS,nS),Bph(nS,nS), &
|
||||
Om(nS),XpY(nS,nS),XmY(nS,nS),rho(nBas2,nBas2,nS))
|
||||
|
||||
! Initialization
|
||||
|
||||
@ -158,7 +156,6 @@ subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
|
||||
Conv = 1d0
|
||||
P(:,:) = PHF(:,:)
|
||||
eGW(:) = eHF(:)
|
||||
eOld(:) = eHF(:)
|
||||
c(:,:) = cHF(:,:)
|
||||
F_diis(:,:) = 0d0
|
||||
err_diis(:,:) = 0d0
|
||||
@ -182,6 +179,15 @@ subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
|
||||
H( 1:nBas , 1:nBas ) = Hc(1:nBas,1:nBas)
|
||||
H(nBas+1:nBas2,nBas+1:nBas2) = Hc(1:nBas,1:nBas)
|
||||
|
||||
! Construct super density matrix
|
||||
|
||||
P(:,:) = matmul(C(:,1:nO),transpose(C(:,1:nO)))
|
||||
|
||||
Paa(:,:) = P( 1:nBas , 1:nBas )
|
||||
Pab(:,:) = P( 1:nBas ,nBas+1:nBas2)
|
||||
Pba(:,:) = P(nBas+1:nBas2, 1:nBas )
|
||||
Pbb(:,:) = P(nBas+1:nBas2,nBas+1:nBas2)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Main loop
|
||||
!------------------------------------------------------------------------
|
||||
@ -204,9 +210,23 @@ subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
|
||||
call exchange_matrix_AO_basis(nBas,Pab,ERI_AO,Kba)
|
||||
call exchange_matrix_AO_basis(nBas,Pbb,ERI_AO,Kbb)
|
||||
|
||||
! Build individual Fock matrices
|
||||
|
||||
Faa(:,:) = Hc(:,:) + Jaa(:,:) + Jbb(:,:) + Kaa(:,:)
|
||||
Fab(:,:) = + Kab(:,:)
|
||||
Fba(:,:) = + Kba(:,:)
|
||||
Fbb(:,:) = Hc(:,:) + Jbb(:,:) + Jaa(:,:) + Kbb(:,:)
|
||||
|
||||
! Build super Fock matrix
|
||||
|
||||
F( 1:nBas , 1:nBas ) = Faa(1:nBas,1:nBas)
|
||||
F( 1:nBas ,nBas+1:nBas2) = Fab(1:nBas,1:nBas)
|
||||
F(nBas+1:nBas2, 1:nBas ) = Fba(1:nBas,1:nBas)
|
||||
F(nBas+1:nBas2,nBas+1:nBas2) = Fbb(1:nBas,1:nBas)
|
||||
|
||||
! AO to MO transformation of two-electron integrals
|
||||
|
||||
allocate(Ca(nBas,nBas2),Cb(nBas,nBas2),ERI_tmp(nBas2,nBas2,nBas2,nBas2))
|
||||
allocate(ERI_tmp(nBas2,nBas2,nBas2,nBas2))
|
||||
|
||||
Ca(:,:) = C(1:nBas,1:nBas2)
|
||||
Cb(:,:) = C(nBas+1:nBas2,1:nBas2)
|
||||
@ -227,7 +247,7 @@ subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
|
||||
call AOtoMO_integral_transform_GHF(nBas,nBas2,Cb,Cb,Cb,Cb,ERI_AO,ERI_tmp)
|
||||
ERI_MO(:,:,:,:) = ERI_MO(:,:,:,:) + ERI_tmp(:,:,:,:)
|
||||
|
||||
deallocate(Ca,Cb,ERI_tmp)
|
||||
deallocate(ERI_tmp)
|
||||
|
||||
! Compute linear response
|
||||
|
||||
@ -249,30 +269,18 @@ subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
|
||||
|
||||
SigC = 0.5d0*(SigC + transpose(SigC))
|
||||
|
||||
! call MOtoAO_transform(nBas2,S,C,SigC)
|
||||
|
||||
! Build individual Fock matrices
|
||||
|
||||
Faa(:,:) = Hc(:,:) + Jaa(:,:) + Jbb(:,:) + Kaa(:,:)
|
||||
Fab(:,:) = + Kab(:,:)
|
||||
Fba(:,:) = + Kba(:,:)
|
||||
Fbb(:,:) = Hc(:,:) + Jbb(:,:) + Jaa(:,:) + Kbb(:,:)
|
||||
|
||||
! Build super Fock matrix
|
||||
|
||||
F( 1:nBas , 1:nBas ) = Faa(1:nBas,1:nBas)
|
||||
F( 1:nBas ,nBas+1:nBas2) = Fab(1:nBas,1:nBas)
|
||||
F(nBas+1:nBas2, 1:nBas ) = Fba(1:nBas,1:nBas)
|
||||
F(nBas+1:nBas2,nBas+1:nBas2) = Fbb(1:nBas,1:nBas)
|
||||
call MOtoAO_transform_GHF(nBas2,nBas,S,Ca,Cb,SigC,SigCp)
|
||||
|
||||
! ... and add self-energy
|
||||
|
||||
F(:,:) = F(:,:) + SigC(:,:)
|
||||
F(:,:) = F(:,:) + SigCp(:,:)
|
||||
|
||||
! Compute commutator and convergence criteria
|
||||
|
||||
err = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
|
||||
|
||||
if(nSCF > 1) Conv = maxval(abs(err))
|
||||
|
||||
! DIIS extrapolation
|
||||
|
||||
if(max_diis > 1) then
|
||||
@ -280,6 +288,10 @@ subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
|
||||
call DIIS_extrapolation(rcond,nBas2Sq,nBas2Sq,n_diis,err_diis,F_diis,err,F)
|
||||
end if
|
||||
|
||||
! Transform Fock matrix in orthogonal basis
|
||||
|
||||
Fp(:,:) = matmul(transpose(X),matmul(F,X))
|
||||
|
||||
! Diagonalize Fock matrix to get eigenvectors and eigenvalues
|
||||
|
||||
Cp(:,:) = Fp(:,:)
|
||||
@ -289,7 +301,7 @@ subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
|
||||
|
||||
C(:,:) = matmul(X,Cp)
|
||||
|
||||
SigC = matmul(transpose(c),matmul(SigC,c))
|
||||
call AOtoMO_transform_GHF(nBas,nBas2,Ca,Cb,SigCp,SigC)
|
||||
|
||||
! Form super density matrix
|
||||
|
||||
@ -302,11 +314,6 @@ subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
|
||||
Pba(:,:) = P(nBas+1:nBas2, 1:nBas )
|
||||
Pbb(:,:) = P(nBas+1:nBas2,nBas+1:nBas2)
|
||||
|
||||
! Save quasiparticles energy for next cycle
|
||||
|
||||
Conv = maxval(abs(err))
|
||||
eOld(:) = eGW(:)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute total energy
|
||||
!------------------------------------------------------------------------
|
||||
@ -350,7 +357,7 @@ subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
|
||||
! Print results
|
||||
|
||||
call dipole_moment(nBas2,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
|
||||
call print_qsGW(nBas2,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC,Z,ENuc,ET,EV,EJ,EK,EcGM,EcRPA,EqsGW,dipole)
|
||||
call print_qsGGW(nBas2,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC,Z,ENuc,ET,EV,EJ,EK,EcGM,EcRPA,EqsGW,dipole)
|
||||
|
||||
enddo
|
||||
!------------------------------------------------------------------------
|
||||
@ -377,19 +384,10 @@ subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
|
||||
|
||||
call GGW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,eta,nBas2,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eGW,eGW,EcBSE)
|
||||
|
||||
if(exchange_kernel) then
|
||||
|
||||
EcBSE(1) = 0.5d0*EcBSE(1)
|
||||
EcBSE(2) = 1.5d0*EcBSE(2)
|
||||
|
||||
end if
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@BSE@qsGW correlation energy (singlet) =',EcBSE(1)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@BSE@qsGW correlation energy (triplet) =',EcBSE(2)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@BSE@qsGW correlation energy =',EcBSE(1) + EcBSE(2)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@BSE@qsGW total energy =',ENuc + EqsGW + EcBSE(1) + EcBSE(2)
|
||||
write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@qsGW correlation energy =',EcBSE,' au'
|
||||
write(*,'(2X,A50,F20.10,A4)') 'Tr@BSE@qsGW total energy =',ENuc + EqsGW + EcBSE,' au'
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
|
||||
@ -85,7 +85,6 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
|
||||
double precision,allocatable :: c(:,:)
|
||||
double precision,allocatable :: cp(:,:)
|
||||
double precision,allocatable :: eGW(:)
|
||||
double precision,allocatable :: eOld(:)
|
||||
double precision,allocatable :: P(:,:)
|
||||
double precision,allocatable :: F(:,:)
|
||||
double precision,allocatable :: Fp(:,:)
|
||||
@ -93,7 +92,6 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
|
||||
double precision,allocatable :: K(:,:)
|
||||
double precision,allocatable :: SigC(:,:)
|
||||
double precision,allocatable :: SigCp(:,:)
|
||||
double precision,allocatable :: SigCm(:,:)
|
||||
double precision,allocatable :: Z(:)
|
||||
double precision,allocatable :: error(:,:)
|
||||
|
||||
@ -130,8 +128,8 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(eGW(nBas),eOld(nBas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), &
|
||||
J(nBas,nBas),K(nBas,nBas),SigC(nBas,nBas),SigCp(nBas,nBas),SigCm(nBas,nBas),Z(nBas), &
|
||||
allocate(eGW(nBas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), &
|
||||
J(nBas,nBas),K(nBas,nBas),SigC(nBas,nBas),SigCp(nBas,nBas),Z(nBas), &
|
||||
Aph(nS,nS),Bph(nS,nS),Om(nS),XpY(nS,nS),XmY(nS,nS),rho(nBas,nBas,nS), &
|
||||
error(nBas,nBas),error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
|
||||
|
||||
@ -143,7 +141,6 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
|
||||
Conv = 1d0
|
||||
P(:,:) = PHF(:,:)
|
||||
eGW(:) = eHF(:)
|
||||
eOld(:) = eHF(:)
|
||||
c(:,:) = cHF(:,:)
|
||||
F_diis(:,:) = 0d0
|
||||
error_diis(:,:) = 0d0
|
||||
@ -169,9 +166,8 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
|
||||
|
||||
! AO to MO transformation of two-electron integrals
|
||||
|
||||
dipole_int_MO(:,:,:) = dipole_int_AO(:,:,:)
|
||||
do ixyz=1,ncart
|
||||
call AOtoMO_transform(nBas,cHF,dipole_int_MO(:,:,ixyz))
|
||||
call AOtoMO_transform(nBas,cHF,dipole_int_AO(:,:,ixyz),dipole_int_MO(:,:,ixyz))
|
||||
end do
|
||||
|
||||
call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO,ERI_MO)
|
||||
@ -194,10 +190,9 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
|
||||
|
||||
! Make correlation self-energy Hermitian and transform it back to AO basis
|
||||
|
||||
SigCp = 0.5d0*(SigC + transpose(SigC))
|
||||
SigCm = 0.5d0*(SigC - transpose(SigC))
|
||||
SigC = 0.5d0*(SigC + transpose(SigC))
|
||||
|
||||
call MOtoAO_transform(nBas,S,c,SigCp)
|
||||
call MOtoAO_transform(nBas,S,c,SigC,SigCp)
|
||||
|
||||
! Solve the quasi-particle equation
|
||||
|
||||
@ -222,7 +217,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
|
||||
cp(:,:) = Fp(:,:)
|
||||
call diagonalize_matrix(nBas,cp,eGW)
|
||||
c = matmul(X,cp)
|
||||
SigCp = matmul(transpose(c),matmul(SigCp,c))
|
||||
call AOtoMO_transform(nBas,c,SigCp,SigC)
|
||||
|
||||
! Compute new density matrix in the AO basis
|
||||
|
||||
@ -230,8 +225,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
|
||||
|
||||
! Save quasiparticles energy for next cycle
|
||||
|
||||
Conv = maxval(abs(error))
|
||||
eOld(:) = eGW(:)
|
||||
if(nSCF > 1) Conv = maxval(abs(error))
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute total energy
|
||||
@ -283,7 +277,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
|
||||
|
||||
! Deallocate memory
|
||||
|
||||
deallocate(c,cp,P,F,Fp,J,K,SigC,SigCp,SigCm,Z,Om,XpY,XmY,rho,error,error_diis,F_diis)
|
||||
deallocate(c,cp,P,F,Fp,J,K,SigC,SigCp,Z,Om,XpY,XmY,rho,error,error_diis,F_diis)
|
||||
|
||||
! Perform BSE calculation
|
||||
|
||||
|
||||
@ -69,7 +69,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
|
||||
double precision :: ET(nspin)
|
||||
double precision :: EV(nspin)
|
||||
double precision :: EJ(nsp)
|
||||
double precision :: Ex(nspin)
|
||||
double precision :: EK(nspin)
|
||||
double precision :: EcRPA
|
||||
double precision :: EcGM(nspin)
|
||||
double precision :: EqsGW
|
||||
@ -78,7 +78,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
|
||||
double precision :: Conv
|
||||
double precision :: rcond(nspin)
|
||||
double precision,external :: trace_matrix
|
||||
double precision,allocatable :: error_diis(:,:,:)
|
||||
double precision,allocatable :: err_diis(:,:,:)
|
||||
double precision,allocatable :: F_diis(:,:,:)
|
||||
double precision,allocatable :: Om(:)
|
||||
double precision,allocatable :: XpY(:,:)
|
||||
@ -87,7 +87,6 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
|
||||
double precision,allocatable :: c(:,:,:)
|
||||
double precision,allocatable :: cp(:,:,:)
|
||||
double precision,allocatable :: eGW(:,:)
|
||||
double precision,allocatable :: eOld(:,:)
|
||||
double precision,allocatable :: P(:,:,:)
|
||||
double precision,allocatable :: F(:,:,:)
|
||||
double precision,allocatable :: Fp(:,:,:)
|
||||
@ -95,9 +94,8 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
|
||||
double precision,allocatable :: K(:,:,:)
|
||||
double precision,allocatable :: SigC(:,:,:)
|
||||
double precision,allocatable :: SigCp(:,:,:)
|
||||
double precision,allocatable :: SigCm(:,:,:)
|
||||
double precision,allocatable :: Z(:,:)
|
||||
double precision,allocatable :: error(:,:,:)
|
||||
double precision,allocatable :: err(:,:,:)
|
||||
|
||||
! Hello world
|
||||
|
||||
@ -136,10 +134,10 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
|
||||
nS_bb = nS(2)
|
||||
nS_sc = nS_aa + nS_bb
|
||||
|
||||
allocate(eGW(nBas,nspin),eOld(nBas,nspin),c(nBas,nBas,nspin),cp(nBas,nBas,nspin),P(nBas,nBas,nspin),F(nBas,nBas,nspin), &
|
||||
allocate(eGW(nBas,nspin),c(nBas,nBas,nspin),cp(nBas,nBas,nspin),P(nBas,nBas,nspin),F(nBas,nBas,nspin), &
|
||||
Fp(nBas,nBas,nspin),J(nBas,nBas,nspin),K(nBas,nBas,nspin),SigC(nBas,nBas,nspin),SigCp(nBas,nBas,nspin), &
|
||||
SigCm(nBas,nBas,nspin),Z(nBas,nspin),Om(nS_sc),XpY(nS_sc,nS_sc),XmY(nS_sc,nS_sc), &
|
||||
rho(nBas,nBas,nS_sc,nspin),error(nBas,nBas,nspin),error_diis(nBasSq,max_diis,nspin), &
|
||||
Z(nBas,nspin),Om(nS_sc),XpY(nS_sc,nS_sc),XmY(nS_sc,nS_sc), &
|
||||
rho(nBas,nBas,nS_sc,nspin),err(nBas,nBas,nspin),err_diis(nBasSq,max_diis,nspin), &
|
||||
F_diis(nBasSq,max_diis,nspin))
|
||||
|
||||
! Initialization
|
||||
@ -150,10 +148,9 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
|
||||
Conv = 1d0
|
||||
P(:,:,:) = PHF(:,:,:)
|
||||
eGW(:,:) = eHF(:,:)
|
||||
eOld(:,:) = eHF(:,:)
|
||||
c(:,:,:) = cHF(:,:,:)
|
||||
F_diis(:,:,:) = 0d0
|
||||
error_diis(:,:,:) = 0d0
|
||||
err_diis(:,:,:) = 0d0
|
||||
rcond(:) = 0d0
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
@ -182,12 +179,9 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
|
||||
! AO to MO transformation of two-electron integrals
|
||||
!--------------------------------------------------
|
||||
|
||||
dipole_int_aa(:,:,:) = dipole_int_AO(:,:,:)
|
||||
dipole_int_bb(:,:,:) = dipole_int_AO(:,:,:)
|
||||
|
||||
do ixyz=1,ncart
|
||||
call AOtoMO_transform(nBas,cHF(:,:,1),dipole_int_aa(:,:,ixyz))
|
||||
call AOtoMO_transform(nBas,cHF(:,:,2),dipole_int_bb(:,:,ixyz))
|
||||
call AOtoMO_transform(nBas,cHF(:,:,1),dipole_int_AO(:,:,ixyz),dipole_int_aa(:,:,ixyz))
|
||||
call AOtoMO_transform(nBas,cHF(:,:,2),dipole_int_AO(:,:,ixyz),dipole_int_bb(:,:,ixyz))
|
||||
end do
|
||||
|
||||
! 4-index transform for (aa|aa) block
|
||||
@ -228,12 +222,11 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
|
||||
! Make correlation self-energy Hermitian and transform it back to AO basis
|
||||
|
||||
do is=1,nspin
|
||||
SigCp(:,:,is) = 0.5d0*(SigC(:,:,is) + transpose(SigC(:,:,is)))
|
||||
SigCm(:,:,is) = 0.5d0*(SigC(:,:,is) - transpose(SigC(:,:,is)))
|
||||
SigC(:,:,is) = 0.5d0*(SigC(:,:,is) + transpose(SigC(:,:,is)))
|
||||
end do
|
||||
|
||||
do is=1,nspin
|
||||
call MOtoAO_transform(nBas,S,c(:,:,is),SigCp(:,:,is))
|
||||
call MOtoAO_transform(nBas,S,c(:,:,is),SigC(:,:,is),SigCp(:,:,is))
|
||||
end do
|
||||
|
||||
! Solve the quasi-particle equation
|
||||
@ -245,18 +238,18 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
|
||||
! Check convergence
|
||||
|
||||
do is=1,nspin
|
||||
error(:,:,is) = matmul(F(:,:,is),matmul(P(:,:,is),S(:,:))) - matmul(matmul(S(:,:),P(:,:,is)),F(:,:,is))
|
||||
err(:,:,is) = matmul(F(:,:,is),matmul(P(:,:,is),S(:,:))) - matmul(matmul(S(:,:),P(:,:,is)),F(:,:,is))
|
||||
end do
|
||||
|
||||
if(nSCF > 1) conv = maxval(abs(error(:,:,:)))
|
||||
if(nSCF > 1) Conv = maxval(abs(err(:,:,:)))
|
||||
|
||||
! DIIS extrapolation
|
||||
|
||||
n_diis = min(n_diis+1,max_diis)
|
||||
if(minval(rcond(:)) > 1d-7) then
|
||||
do is=1,nspin
|
||||
if(nO(is) > 1) call DIIS_extrapolation(rcond(is),nBasSq,nBasSq,n_diis,error_diis(:,1:n_diis,is), &
|
||||
F_diis(:,1:n_diis,is),error(:,:,is),F(:,:,is))
|
||||
if(nO(is) > 1) call DIIS_extrapolation(rcond(is),nBasSq,nBasSq,n_diis,err_diis(:,1:n_diis,is), &
|
||||
F_diis(:,1:n_diis,is),err(:,:,is),F(:,:,is))
|
||||
end do
|
||||
else
|
||||
n_diis = 0
|
||||
@ -293,11 +286,6 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
|
||||
P(:,:,is) = matmul(c(:,1:nO(is),is),transpose(c(:,1:nO(is),is)))
|
||||
end do
|
||||
|
||||
! Save quasiparticles energy for next cycle
|
||||
|
||||
Conv = maxval(abs(eGW(:,:) - eOld(:,:)))
|
||||
eOld(:,:) = eGW(:,:)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute total energy
|
||||
!------------------------------------------------------------------------
|
||||
@ -324,19 +312,19 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
|
||||
! Exchange energy
|
||||
|
||||
do is=1,nspin
|
||||
Ex(is) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,is),K(:,:,is)))
|
||||
EK(is) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,is),K(:,:,is)))
|
||||
end do
|
||||
|
||||
! Total energy
|
||||
|
||||
EqsGW = sum(ET(:)) + sum(EV(:)) + sum(EJ(:)) + sum(Ex(:))
|
||||
EqsGW = sum(ET(:)) + sum(EV(:)) + sum(EJ(:)) + sum(EK(:))
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Print results
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
call dipole_moment(nBas,P(:,:,1)+P(:,:,2),nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
|
||||
call print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,S,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,SigCp,Z,dipole)
|
||||
call print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,S,ENuc,ET,EV,EJ,EK,EcGM,EcRPA,EqsGW,SigCp,Z,dipole)
|
||||
|
||||
enddo
|
||||
!------------------------------------------------------------------------
|
||||
@ -359,7 +347,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
|
||||
|
||||
! Deallocate memory
|
||||
|
||||
deallocate(cp,P,F,Fp,J,K,SigC,SigCp,SigCm,Z,Om,XpY,XmY,rho,error,error_diis,F_diis)
|
||||
deallocate(cp,P,F,Fp,J,K,SigC,SigCp,Z,Om,XpY,XmY,rho,err,err_diis,F_diis)
|
||||
|
||||
! Perform BSE calculation
|
||||
|
||||
|
||||
@ -72,9 +72,9 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
|
||||
! Hello world
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'***********************************************'
|
||||
write(*,*)'* Generalized Hartree-Fock calculation *'
|
||||
write(*,*)'***********************************************'
|
||||
write(*,*)'****************************************'
|
||||
write(*,*)'* Generalized Hartree-Fock Calculation *'
|
||||
write(*,*)'****************************************'
|
||||
write(*,*)
|
||||
|
||||
! Useful stuff
|
||||
|
||||
@ -59,8 +59,8 @@ subroutine ROHF_fock_matrix(nBas,nOa,nOb,S,c,Fa,Fb,F)
|
||||
|
||||
! Block-by-block Fock matrix
|
||||
|
||||
call AOtoMO_transform(nBas,c,Fa)
|
||||
call AOtoMO_transform(nBas,c,Fb)
|
||||
Fa = matmul(transpose(c),matmul(Fa,c))
|
||||
Fb = matmul(transpose(c),matmul(Fb,c))
|
||||
|
||||
F(1:nC, 1:nC ) = aC*Fa(1:nC, 1:nC ) + bC*Fb(1:nC, 1:nC )
|
||||
F(1:nC, nC+1:nC+nO ) = Fb(1:nC, nC+1:nC+nO )
|
||||
|
||||
@ -35,7 +35,7 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
|
||||
integer :: nSCF
|
||||
integer :: nBasSq
|
||||
integer :: n_diis
|
||||
double precision :: conv
|
||||
double precision :: Conv
|
||||
double precision :: rcond(nspin)
|
||||
double precision :: ET(nspin)
|
||||
double precision :: EV(nspin)
|
||||
@ -90,7 +90,7 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
|
||||
! Initialization
|
||||
|
||||
nSCF = 0
|
||||
conv = 1d0
|
||||
Conv = 1d0
|
||||
|
||||
n_diis = 0
|
||||
F_diis(:,:,:) = 0d0
|
||||
@ -106,7 +106,7 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
|
||||
'|','#','|','E(UHF)','|','Ex(UHF)','|','Conv','|'
|
||||
write(*,*)'----------------------------------------------------------'
|
||||
|
||||
do while(conv > thresh .and. nSCF < maxSCF)
|
||||
do while(Conv > thresh .and. nSCF < maxSCF)
|
||||
|
||||
! Increment
|
||||
|
||||
@ -136,7 +136,7 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
|
||||
err(:,:,ispin) = matmul(F(:,:,ispin),matmul(P(:,:,ispin),S(:,:))) - matmul(matmul(S(:,:),P(:,:,ispin)),F(:,:,ispin))
|
||||
end do
|
||||
|
||||
if(nSCF > 1) conv = maxval(abs(err(:,:,:)))
|
||||
if(nSCF > 1) Conv = maxval(abs(err(:,:,:)))
|
||||
|
||||
! DIIS extrapolation
|
||||
|
||||
@ -224,7 +224,7 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
|
||||
! Dump results
|
||||
|
||||
write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X)') &
|
||||
'|',nSCF,'|',EHF + ENuc,'|',sum(Ex(:)),'|',conv,'|'
|
||||
'|',nSCF,'|',EHF + ENuc,'|',sum(Ex(:)),'|',Conv,'|'
|
||||
|
||||
end do
|
||||
write(*,*)'----------------------------------------------------------'
|
||||
|
||||
@ -61,7 +61,7 @@ subroutine print_GHF(nBas,nBas2,nO,e,C,P,ENuc,ET,EV,EJ,EK,EHF,dipole)
|
||||
Ca(:,:) = C( 1:nBas ,1:nBas2)
|
||||
Cb(:,:) = C(nBas+1:nBas2,1:nBas2)
|
||||
|
||||
! Compute expectation values of S^2
|
||||
! Compute expectation values of S^2 (WRONG!)
|
||||
|
||||
Sx2 = 0.25d0*trace_matrix(nBas,Paa+Pbb) + 0.25d0*trace_matrix(nBas,Pab+Pba)**2
|
||||
do mu=1,nBas
|
||||
@ -109,8 +109,8 @@ subroutine print_GHF(nBas,nBas2,nO,e,C,P,ENuc,ET,EV,EJ,EK,EHF,dipole)
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write(*,'(A32,1X,F16.6,A3)') ' GHF LUMO energy: ',e(LUMO)*HaToeV,' eV'
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||||
write(*,'(A32,1X,F16.6,A3)') ' GHF HOMO-LUMO gap : ',Gap*HaToeV,' eV'
|
||||
write(*,'(A50)') '-----------------------------------------'
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||||
write(*,'(A32,1X,F16.6)') ' <S**2> :',S2
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write(*,'(A50)') '-----------------------------------------'
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! write(*,'(A32,1X,F16.6)') ' <S**2> :',S2
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||||
! write(*,'(A50)') '-----------------------------------------'
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write(*,'(A35)') ' Dipole moment (Debye) '
|
||||
write(*,'(10X,4A10)') 'X','Y','Z','Tot.'
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write(*,'(10X,4F10.6)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
|
||||
@ -124,8 +124,8 @@ subroutine print_GHF(nBas,nBas2,nO,e,C,P,ENuc,ET,EV,EJ,EK,EHF,dipole)
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||||
write(*,'(A32)') ' GHF orbital coefficients'
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
call matout(nBas2,nBas2,c)
|
||||
end if
|
||||
write(*,*)
|
||||
end if
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
write(*,'(A32)') ' GHF orbital energies'
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
|
||||
@ -76,8 +76,8 @@ subroutine print_RHF(nBas,nO,eHF,cHF,ENuc,ET,EV,EJ,EK,ERHF,dipole)
|
||||
write(*,'(A32)') ' RHF orbital coefficients'
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
call matout(nBas,nBas,cHF)
|
||||
end if
|
||||
write(*,*)
|
||||
end if
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
write(*,'(A32)') ' RHF orbital energies'
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
|
||||
@ -119,8 +119,8 @@ subroutine print_UHF(nBas,nO,Ov,e,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole)
|
||||
write(*,'(A50)') 'UHF spin-down orbital coefficients '
|
||||
write(*,'(A50)') '-----------------------------------------'
|
||||
call matout(nBas,nBas,c(:,:,2))
|
||||
end if
|
||||
write(*,*)
|
||||
end if
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
write(*,'(A50)') ' UHF spin-up orbital energies '
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
|
||||
@ -150,9 +150,8 @@ subroutine RQuAcK(doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
|
||||
|
||||
! Read and transform dipole-related integrals
|
||||
|
||||
dipole_int_MO(:,:,:) = dipole_int_AO(:,:,:)
|
||||
do ixyz=1,ncart
|
||||
call AOtoMO_transform(nBas,cHF,dipole_int_MO(:,:,ixyz))
|
||||
call AOtoMO_transform(nBas,cHF,dipole_int_AO(:,:,ixyz),dipole_int_MO(:,:,ixyz))
|
||||
end do
|
||||
|
||||
! 4-index transform
|
||||
|
||||
@ -157,12 +157,9 @@ subroutine UQuAcK(doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,do
|
||||
|
||||
! Read and transform dipole-related integrals
|
||||
|
||||
dipole_int_aa(:,:,:) = dipole_int_AO(:,:,:)
|
||||
dipole_int_bb(:,:,:) = dipole_int_AO(:,:,:)
|
||||
|
||||
do ixyz=1,ncart
|
||||
call AOtoMO_transform(nBas,cHF(:,:,1),dipole_int_aa(:,:,ixyz))
|
||||
call AOtoMO_transform(nBas,cHF(:,:,2),dipole_int_bb(:,:,ixyz))
|
||||
call AOtoMO_transform(nBas,cHF(:,:,1),dipole_int_AO(:,:,ixyz),dipole_int_aa(:,:,ixyz))
|
||||
call AOtoMO_transform(nBas,cHF(:,:,2),dipole_int_AO(:,:,ixyz),dipole_int_bb(:,:,ixyz))
|
||||
end do
|
||||
|
||||
! 4-index transform for (aa|aa) block
|
||||
|
||||
Loading…
Reference in New Issue
Block a user