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https://github.com/pfloos/quack
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debug TDAppBSEDynamicGW
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@ -1,22 +0,0 @@
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# RHF UHF GHF ROHF
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F F F F
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# MP2 MP3
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F F
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# CCD pCCD DCD CCSD CCSD(T)
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F F F F F
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# drCCD rCCD crCCD lCCD
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F F F F
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# CIS CIS(D) CID CISD FCI
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F F F F F
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# phRPA phRPAx crRPA ppRPA
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F F F F
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# G0F2 evGF2 qsGF2 ufGF2 G0F3 evGF3
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F F F F F F
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# G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW
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F F F F F F
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# G0T0pp evGTpp qsGTpp ufG0T0pp
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F F F F
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# G0T0eh evGTeh qsGTeh
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F F F
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# Rtest Utest Gtest
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F F F
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@ -1,18 +0,0 @@
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# HF: maxSCF thresh DIIS guess mix shift stab search
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256 0.00001 5 1 0.0 0.0 F F
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# MP: reg
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F
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# CC: maxSCF thresh DIIS
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64 0.00001 5
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# spin: TDA singlet triplet
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F T T
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# GF: maxSCF thresh DIIS lin eta renorm reg
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256 0.00001 5 F 0.0 0 F
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# GW: maxSCF thresh DIIS lin eta TDA_W reg
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256 0.00001 5 F 0.0 F F
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# GT: maxSCF thresh DIIS lin eta TDA_T reg
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256 0.00001 5 F 0.0 F F
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# ACFDT: AC Kx XBS
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F F T
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# BSE: phBSE phBSE2 ppBSE dBSE dTDA
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F F F F T
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@ -131,9 +131,9 @@ subroutine GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,
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if(dBSE) &
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call GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,eW,eGW,ERI,dipole_int,OmRPA,rho_RPA, &
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Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
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write(*,*) "Deallocate not done"
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deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta)
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write(*,*) "Deallocate done"
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end if
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!-------------------
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@ -75,9 +75,8 @@ subroutine GW_ppBSE_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambd
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KB_dyn(ab,ij) = KB_dyn(ab,ij) + num*dem/(dem**2 + eta**2)
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KB_dyn(ab,ij) = 2d0*KB_dyn(ab,ij)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(i,j)))
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end do
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KB_dyn(ab,ij) = 2d0*KB_dyn(ab,ij)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(i,j)))
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end do
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end do
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@ -121,10 +120,8 @@ subroutine GW_ppBSE_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambd
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KB_dyn(ab,ij) = KB_dyn(ab,ij) - num*dem/(dem**2 + eta**2)
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KB_dyn(ab,ij) = 2d0*KB_dyn(ab,ij)
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end do
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KB_dyn(ab,ij) = 2d0*KB_dyn(ab,ij)
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end do
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end do
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@ -55,7 +55,6 @@ subroutine GW_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,eG
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cd = cd + 1
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do m=1,nS
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dem = OmBSE - eGW(c) - Om(m) - eGW(b)
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num = rho(a,c,m)*rho(b,d,m)
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@ -80,11 +79,9 @@ subroutine GW_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,eG
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KC_dyn(ab,cd) = KC_dyn(ab,cd) + num*dem/(dem**2 + eta**2)
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ZC_dyn(ab,cd) = ZC_dyn(ab,cd) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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KC_dyn(ab,cd) = 2d0*KC_dyn(ab,cd)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
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ZC_dyn(ab,cd) = 2d0*ZC_dyn(ab,cd)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
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end do
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end do
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KC_dyn(ab,cd) = 2d0*KC_dyn(ab,cd)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
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ZC_dyn(ab,cd) = 2d0*ZC_dyn(ab,cd)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
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end do
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end do
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@ -131,11 +128,10 @@ subroutine GW_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,eG
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KC_dyn(ab,cd) = KC_dyn(ab,cd) - num*dem/(dem**2 + eta**2)
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ZC_dyn(ab,cd) = ZC_dyn(ab,cd) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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KC_dyn(ab,cd) = 2d0*KC_dyn(ab,cd)
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ZC_dyn(ab,cd) = 2d0*ZC_dyn(ab,cd)
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end do
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KC_dyn(ab,cd) = 2d0*KC_dyn(ab,cd)
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ZC_dyn(ab,cd) = 2d0*ZC_dyn(ab,cd)
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end do
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end do
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@ -80,11 +80,9 @@ subroutine GW_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,lambda,eG
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KD_dyn(ij,kl) = KD_dyn(ij,kl) + num*dem/(dem**2 + eta**2)
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ZD_dyn(ij,kl) = ZD_dyn(ij,kl) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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KD_dyn(ij,kl) = 2d0*KD_dyn(ij,kl)/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
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ZD_dyn(ij,kl) = 2d0*ZD_dyn(ij,kl)/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
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end do
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KD_dyn(ij,kl) = 2d0*KD_dyn(ij,kl)/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
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ZD_dyn(ij,kl) = 2d0*ZD_dyn(ij,kl)/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
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end do
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end do
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@ -131,11 +129,9 @@ subroutine GW_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,lambda,eG
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KD_dyn(ij,kl) = KD_dyn(ij,kl) - num*dem/(dem**2 + eta**2)
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ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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KD_dyn(ij,kl) = 2d0*KD_dyn(ij,kl)
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ZD_dyn(ij,kl) = 2d0*ZD_dyn(ij,kl)
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end do
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end do
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KD_dyn(ij,kl) = 2d0*KD_dyn(ij,kl)
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ZD_dyn(ij,kl) = 2d0*ZD_dyn(ij,kl)
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end do
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end do
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@ -56,10 +56,15 @@ subroutine GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,
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! Memory allocation
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allocate(Om1Dyn(maxVV),Om2Dyn(maxOO),Z1Dyn(maxVV),Z2Dyn(maxOO), &
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allocate(Om1Dyn(nOO),Om2Dyn(nOO),Z1Dyn(nOO),Z2Dyn(nOO), &
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KB_dyn(nVV,nOO),KC_dyn(nVV,nVV),KD_dyn(nOO,nOO), &
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ZC_dyn(nVV,nVV),ZD_dyn(nOO,nOO))
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Om1Dyn(:) = 0d0
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Om2Dyn(:) = 0d0
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Z1Dyn(:) = 0d0
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Z2Dyn(:) = 0d0
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if(dTDA) then
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write(*,*)
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write(*,*) '*** dynamical TDA activated ***'
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@ -77,8 +82,8 @@ subroutine GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,
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! if(.not.dTDA) call GW_ppBSE_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGW,OmRPA,rho_RPA,OmBSE(ab),KB_dyn)
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call GW_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,1d0,eGW,OmRPA,rho_RPA,Om1(ab),KC_dyn,ZC_dyn)
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Z1Dyn(ab) = dot_product(X1(:,ab),matmul(ZC_dyn,X1(:,ab)))
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Om1Dyn(ab) = dot_product(X1(:,ab),matmul(KC_dyn - KC_sta,X1(:,ab)))
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Z1Dyn(ab) = dot_product(X1(ab,:),matmul(ZC_dyn,X1(ab,:)))
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Om1Dyn(ab) = dot_product(X1(ab,:),matmul(KC_dyn - KC_sta,X1(ab,:)))
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Z1Dyn(ab) = 1d0/(1d0 - Z1Dyn(ab))
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Om1Dyn(ab) = Z1Dyn(ab)*Om1Dyn(ab)
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@ -101,8 +106,8 @@ subroutine GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,
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! if(.not.dTDA) call GW_ppBSE_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGW,OmRPA,rho_RPA,OmBSE(ab),KB_dyn)
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call GW_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,1d0,eGW,OmRPA,rho_RPA,Om2(ij),KD_dyn,ZD_dyn)
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Z2Dyn(ij) = dot_product(Y2(:,ij),matmul(ZD_dyn,Y2(:,ij)))
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Om2Dyn(ij) = dot_product(Y2(:,ij),matmul(KD_dyn - KD_sta,Y2(:,ij)))
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Z2Dyn(ij) = dot_product(Y2(ij,:),matmul(ZD_dyn,Y2(ij,:)))
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Om2Dyn(ij) = dot_product(Y2(ij,:),matmul(KD_dyn - KD_sta,Y2(ij,:)))
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Z2Dyn(ij) = 1d0/(1d0 - Z2Dyn(ij))
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Om2Dyn(ij) = Z2Dyn(ij)*Om2Dyn(ij)
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@ -112,6 +117,6 @@ subroutine GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,
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end do
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,*)
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write(*,*)
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end subroutine
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@ -78,8 +78,8 @@ FIX_ORDER_OF_LIBS=-Wl,--start-group
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if sys.platform in ["linux", "linux2"]:
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# compiler = compile_gfortran_linux
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compiler = compile_ifort_linux
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compiler = compile_gfortran_linux
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# compiler = compile_ifort_linux
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elif sys.platform == "darwin":
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compiler = compile_gfortran_mac
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else:
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