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https://github.com/pfloos/quack
synced 2024-11-06 22:24:03 +01:00
clean ppURPA
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df5345e570
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@ -1,5 +1,5 @@
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# RHF UHF KS MOM
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T F F F
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F T F F
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# MP2* MP3 MP2-F12
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F F F
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# CCD pCCD DCD CCSD CCSD(T)
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@ -9,13 +9,13 @@
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# CIS* CIS(D) CID CISD FCI
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F F F F F
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# RPA* RPAx* crRPA ppRPA
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F F F F
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F F F T
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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# G0W0* evGW* qsGW* ufG0W0 ufGW
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F F F F F
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# G0T0 evGT qsGT
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T F F
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F F F
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# MCMP2
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F
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# * unrestricted version available
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@ -1,5 +1,5 @@
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
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1024 0.00001 T 5 1 1 F F
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1024 0.00001 T 5 1 1 T F
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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@ -1,4 +1,4 @@
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2
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H 0. 0. 0.
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H 0. 0. 1.5
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H 0. 0. 0.5
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@ -1,5 +1,5 @@
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subroutine unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt,lambda,&
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e,ERI_aaaa,ERI_aabb,ERI_bbbb,C_pp)
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subroutine unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt,&
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lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,C_pp)
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! Compute linear response
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@ -54,7 +54,7 @@ subroutine unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
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do d=nO(2)+1,nBas-nR(2)
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cd = cd + 1
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C_pp(ab,cd) = (e(a,1) + e(b,2))*Kronecker_delta(a,c) &
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*Kronecker_delta(b,d) + lambda*ERI_aabb(a,b,c,d)
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*Kronecker_delta(b,d) + lambda*ERI_aabb(a,b,c,d)
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end do
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end do
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end do
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@ -79,9 +79,10 @@ subroutine unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
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do d=c+1,nBas-nR(1)
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cd = cd + 1
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C_pp(ab,cd) = (e(a,1) + e(b,1) - eF)*Kronecker_delta(a,c)*Kronecker_delta(b,d) &
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+ lambda*(ERI_aaaa(a,b,c,d) - ERI_aaaa(a,b,d,c))
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!write(*,*) C_pp(ab,cd)
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C_pp(ab,cd) = (e(a,1) + e(b,1) - eF)*Kronecker_delta(a,c)&
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*Kronecker_delta(b,d) + lambda*(ERI_aaaa(a,b,c,d) &
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- ERI_aaaa(a,b,d,c))
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end do
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end do
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end do
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@ -103,7 +104,8 @@ subroutine unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
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cd = cd + 1
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C_pp(ab,cd) = (e(a,2) + e(b,2) - eF)*Kronecker_delta(a,c) &
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*Kronecker_delta(b,d) + lambda*(ERI_bbbb(a,b,c,d) - ERI_bbbb(a,b,d,c))
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*Kronecker_delta(b,d) + lambda*(ERI_bbbb(a,b,c,d) &
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- ERI_bbbb(a,b,d,c))
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end do
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end do
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@ -1,5 +1,5 @@
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subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,nHt,lambda,&
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e,ERI_aaaa,ERI_aabb,ERI_bbbb,D_pp)
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subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,nHt,&
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lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,D_pp)
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! Compute linear response
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@ -81,8 +81,9 @@ subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nH
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do l=k+1,nO(1)
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kl = kl + 1
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D_pp(ij,kl) = -(e(i,1) + e(j,1) - eF)*Kronecker_delta(i,k)*Kronecker_delta(j,l) &
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+ lambda*(ERI_aaaa(i,j,k,l) - ERI_aaaa(i,j,l,k))
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D_pp(ij,kl) = -(e(i,1) + e(j,1) - eF)*Kronecker_delta(i,k)&
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*Kronecker_delta(j,l) + lambda*(ERI_aaaa(i,j,k,l) &
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- ERI_aaaa(i,j,l,k))
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end do
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end do
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@ -104,7 +105,8 @@ subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nH
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kl = kl + 1
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D_pp(ij,kl) = -(e(i,2) + e(j,2) - eF)*Kronecker_delta(i,k) &
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*Kronecker_delta(j,l) + lambda*(ERI_bbbb(i,j,k,l) - ERI_bbbb(i,j,l,k))
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*Kronecker_delta(j,l) + lambda*(ERI_bbbb(i,j,k,l) &
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- ERI_bbbb(i,j,l,k))
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end do
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end do
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@ -1,6 +1,7 @@
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subroutine unrestricted_linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt, &
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nHaa,nHab,nHbb,nHt,lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,Omega1,X1,Y1,Omega2,X2,Y2,&
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EcRPA)
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subroutine unrestricted_linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,&
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nPt,nHaa,nHab,nHbb,nHt,lambda,e,ERI_aaaa,&
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ERI_aabb,ERI_bbbb,Omega1,X1,Y1,Omega2,X2,Y2,&
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EcRPA)
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! Compute linear response for unrestricted formalism
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@ -56,53 +57,47 @@ EcRPA)
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! Memory allocation
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allocate(C(nPt,nPt),B(nPt,nHt),D(nHt,nHt),M(nPt+nHt,nPt+nHt),Z(nPt+nHt,nPt+nHt)&
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,Omega(nPt+nHt))
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!write(*,*) 'Hello'
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allocate(C(nPt,nPt),B(nPt,nHt),D(nHt,nHt),M(nPt+nHt,nPt+nHt),Z(nPt+nHt,nPt+nHt),&
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Omega(nPt+nHt))
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! Build C, B and D matrices for the pp channel
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call unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt,lambda,&
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e,ERI_aaaa,ERI_aabb,ERI_bbbb,C)
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call unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt,&
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lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,C)
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call unrestricted_linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt,nHaa,&
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nHab,nHbb,nHt,lambda,ERI_aaaa,ERI_aabb,ERI_bbbb,B)
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nHab,nHbb,nHt,lambda,ERI_aaaa,ERI_aabb,&
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ERI_bbbb,B)
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!call matout(nPt,nHt,B)
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!write(*,*) 'Hello'
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call unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,nHt,lambda,&
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e,ERI_aaaa,ERI_aabb,ERI_bbbb,D)
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call unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,nHt,&
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lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,D)
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!call matout(nHt,nHt,D)
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!write(*,*) 'Hello'
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! Diagonal blocks
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M( 1:nPt , 1:nPt) = + C(1:nPt,1:nPt)
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M(nPt+1:nPt+nHt,nPt+1:nPt+nHt) = - D(1:nHt,1:nHt)
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! Off-diagonal blocks
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! Off-diagonal blocks
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M( 1:nPt ,nPt+1:nHt+nPt) = - B(1:nPt,1:nHt)
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M(nPt+1:nHt+nPt, 1:nPt) = + transpose(B(1:nPt,1:nHt))
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!call matout(nPt+nHt,nPt+nHt,M)
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! Diagonalize the p-h matrix
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if(nHt+nPt > 0) call diagonalize_general_matrix(nHt+nPt,M,Omega,Z)
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! Split the various quantities in p-p and h-h parts
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! Split the various quantities in p-p and h-h parts
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call sort_ppRPA(nHt,nPt,Omega(:),Z(:,:),Omega1(:),X1(:,:),Y1(:,:),Omega2(:),X2(:,:),&
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Y2(:,:))
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Y2(:,:))
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! Compute the RPA correlation energy
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EcRPA = 0.5d0*( sum(Omega1(:)) - sum(Omega2(:)) - trace_matrix(nPt,C(:,:)) - trace_matrix(nHt,D(:,:)) )
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EcRPA = 0.5d0*( sum(Omega1(:)) - sum(Omega2(:)) - trace_matrix(nPt,C(:,:)) &
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- trace_matrix(nHt,D(:,:)) )
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EcRPA1 = +sum(Omega1(:)) - trace_matrix(nPt,C(:,:))
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EcRPA2 = -sum(Omega2(:)) - trace_matrix(nHt,D(:,:))
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if(abs(EcRPA - EcRPA1) > 1d-6 .or. abs(EcRPA - EcRPA2) > 1d-6) &
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print*,'!!! Issue in pp-RPA linear reponse calculation RPA1 != RPA2 !!!'
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end subroutine unrestricted_linear_response_pp
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@ -57,7 +57,7 @@ subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUH
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ispin = 1
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!spin-conserved quantities
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!Spin-conserved quantities
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nPab = nV(1)*nV(2)
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nHab = nO(1)*nO(2)
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@ -70,8 +70,9 @@ subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUH
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allocate(Omega1sc(nP_sc),X1sc(nP_sc,nP_sc),Y1sc(nH_sc,nP_sc), &
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Omega2sc(nH_sc),X2sc(nP_sc,nH_sc),Y2sc(nH_sc,nH_sc))
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call unrestricted_linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nP_sc,nHaa,nHab,nHbb,nH_sc,1d0, &
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e,ERI_aaaa,ERI_aabb,ERI_bbbb,Omega1sc,X1sc,Y1sc,Omega2sc,X2sc,Y2sc,Ec_ppURPA(ispin))
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call unrestricted_linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,&
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nP_sc,nHaa,nHab,nHbb,nH_sc,1d0,e,ERI_aaaa,& ERI_aabb,ERI_bbbb,Omega1sc,X1sc,Y1sc,&
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Omega2sc,X2sc,Y2sc,Ec_ppURPA(ispin))
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call print_excitation('pp-RPA (N+2)',5,nP_sc,Omega1sc)
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call print_excitation('pp-RPA (N-2)',5,nH_sc,Omega2sc)
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@ -84,7 +85,7 @@ subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUH
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ispin = 2
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!spin-flip quantities
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!Spin-flip quantities
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nPaa = nV(1)*(nV(1)-1)/2
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nPbb = nV(2)*(nV(2)-1)/2
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@ -96,12 +97,12 @@ subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUH
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nH_sf = nHaa
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allocate(Omega1sf(nP_sf),X1sf(nP_sf,nP_sf),Y1sf(nH_sf,nP_sf), &
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allocate(Omega1sf(nP_sf),X1sf(nP_sf,nP_sf),Y1sf(nH_sf,nP_sf), &
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Omega2sf(nH_sf),X2sf(nP_sf,nH_sf),Y2sf(nH_sf,nH_sf))
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call unrestricted_linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nP_sf, &
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nHaa,nHab,nHbb,nH_sf,1d0,e,ERI_aaaa,ERI_aabb,ERI_bbbb,Omega1sf,X1sf,Y1sf,Omega2sf,X2sf,Y2sf,&
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Ec_ppURPA(ispin))
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call unrestricted_linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,&
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nP_sf,nHaa,nHab,nHbb,nH_sf,1d0,e,ERI_aaaa,& ERI_aabb,ERI_bbbb,Omega1sf,X1sf,Y1sf,&
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Omega2sf,X2sf,Y2sf,Ec_ppURPA(ispin))
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ispin = 3
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@ -111,9 +112,10 @@ Ec_ppURPA(ispin))
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!allocate(Omega1sf(nP_sf),X1sf(nP_sf,nP_sf),Y1sf(nH_sf,nP_sf), &
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! Omega2sf(nH_sf),X2sf(nP_sf,nH_sf),Y2sf(nH_sf,nH_sf))
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call unrestricted_linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nP_sf, &
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nHaa,nHab,nHbb,nH_sf,1d0,e,ERI_aaaa,ERI_aabb,ERI_bbbb,Omega1sf,X1sf,Y1sf,Omega2sf,X2sf,Y2sf,&
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Ec_ppURPA(ispin))
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call unrestricted_linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,&
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nP_sf,nHaa,nHab,nHbb,nH_sf,1d0,e,ERI_aaaa,&
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ERI_aabb,ERI_bbbb,Omega1sf,X1sf,Y1sf,&
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Omega2sf,X2sf,Y2sf,Ec_ppURPA(ispin))
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call print_excitation('pp-RPA (N+2)',6,nP_sf,Omega1sf)
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call print_excitation('pp-RPA (N-2)',6,nH_sf,Omega2sf)
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