mirror of https://github.com/pfloos/quack
remove ERI copy in qsGW
This commit is contained in:
parent
72abe8a4f6
commit
1acf76b156
19
input/basis
19
input/basis
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@ -1,14 +1,9 @@
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1 2
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1 3
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S 3 1.00
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18.7311370 0.03349460
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2.8253937 0.23472695
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0.6401217 0.81375733
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38.3600000 0.0238090
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5.7700000 0.1548910
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1.2400000 0.4699870
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S 1 1.00
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0.1612778 1.0000000
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2 2
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S 3 1.00
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18.7311370 0.03349460
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2.8253937 0.23472695
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0.6401217 0.81375733
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S 1 1.00
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0.1612778 1.0000000
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0.2976000 1.0000000
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P 1 1.00
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1.2750000 1.0000000
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@ -1,5 +1,4 @@
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# nAt nEla nElb nCore nRyd
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2 1 1 0 0
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1 1 1 0 0
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# Znuc x y z
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H 0. 0. 0.
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H 0. 0. 1.4
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He 0.0 0.0 0.0
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@ -1,5 +1,5 @@
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# RHF: maxSCF thresh DIIS n_diis guess_type ortho_type
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64 0.0000001 T 5 2 1
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64 0.000000001 T 5 1 1
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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19
input/weight
19
input/weight
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@ -1,14 +1,9 @@
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1 2
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1 3
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S 3 1.00
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18.7311370 0.03349460
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2.8253937 0.23472695
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0.6401217 0.81375733
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38.3600000 0.0238090
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5.7700000 0.1548910
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1.2400000 0.4699870
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S 1 1.00
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0.1612778 1.0000000
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2 2
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S 3 1.00
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18.7311370 0.03349460
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2.8253937 0.23472695
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0.6401217 0.81375733
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S 1 1.00
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0.1612778 1.0000000
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0.2976000 1.0000000
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P 1 1.00
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1.2750000 1.0000000
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@ -9,8 +9,8 @@ else
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FFLAGS = -Wall -Wno-unused -Wno-unused-dummy-argument -O3
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endif
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LIBS = ~/Dropbox/quack/lib/*.a
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#LIBS = -lblas -llapack
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LIBS = ../../lib/*.a
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LIBS += -lblas -llapack
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SRCF90 = $(wildcard *.f90)
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@ -14,8 +14,8 @@ ifeq ($(PROFIL),1)
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FC += -p -fno-inline
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endif
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LIBS = ~/Dropbox/quack/lib/*.a
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#LIBS = -lblas -llapack
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LIBS = ../../lib/*.a
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LIBS += -lblas -llapack
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SRCF90 = $(wildcard *.f90)
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@ -516,7 +516,7 @@ program QuAcK
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call cpu_time(start_qsGW)
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call qsGW(maxSCF_GW,thresh_GW,n_diis_GW, &
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COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_manifold,triplet_manifold,eta, &
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nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,S,X,T,V,Hc,ERI_AO_basis,PHF,cHF,eHF)
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nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,S,X,T,V,Hc,ERI_AO_basis,ERI_MO_basis,PHF,cHF,eHF)
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call cpu_time(end_qsGW)
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t_qsGW = end_qsGW - start_qsGW
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@ -16,7 +16,7 @@ subroutine linear_response_pp(ispin,BSE,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,Omega1,X1
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! Local variables
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integer :: p,q
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integer :: ab,cd,ij,kl
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double precision :: trace_matrix
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double precision,allocatable :: B(:,:)
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double precision,allocatable :: C(:,:)
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@ -64,11 +64,32 @@ subroutine linear_response_pp(ispin,BSE,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,Omega1,X1
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M( 1:nVV ,nVV+1:nOO+nVV) = - B(1:nVV,1:nOO)
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M(nVV+1:nOO+nVV, 1:nVV) = + transpose(B(1:nVV,1:nOO))
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! do p=1,nOO+nVV
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! do q=1,nOO+nVV
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! write(42,*) p,q,M(p,q)
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! end do
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! end do
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open(unit=42,file='B.dat')
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open(unit=43,file='C.dat')
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open(unit=44,file='D.dat')
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do ab=1,nVV
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do ij=1,nOO
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write(42,*) ab,ij,B(ab,ij)
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end do
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end do
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do ab=1,nVV
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do cd=1,nVV
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write(43,*) ab,cd,C(ab,cd)
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end do
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end do
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do ij=1,nOO
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do kl=1,nOO
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write(44,*) ij,kl,D(ij,kl)
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end do
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end do
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close(42)
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close(43)
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close(44)
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! print*, 'pp-RPA matrix'
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! call matout(nOO+nVV,nOO+nVV,M(:,:))
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@ -1,5 +1,5 @@
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subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_manifold,triplet_manifold,eta, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,S,X,T,V,Hc,ERI_AO_basis,PHF,cHF,eHF)
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,S,X,T,V,Hc,ERI_AO_basis,ERI_MO_basis,PHF,cHF,eHF)
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! Compute linear response
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@ -32,6 +32,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: X(nBas,nBas)
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double precision,intent(in) :: ERI_AO_basis(nBas,nBas,nBas,nBas)
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double precision,intent(inout):: ERI_MO_basis(nBas,nBas,nBas,nBas)
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! Local variables
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@ -65,7 +66,6 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
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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 :: ERI_MO_basis(:,:,:,:)
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double precision,allocatable :: error(:,:)
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! Hello world
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@ -76,6 +76,11 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
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write(*,*)'************************************************'
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write(*,*)
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! Warning
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write(*,*) '!! ERIs in MO basis will be overwritten in qsGW !!'
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write(*,*)
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! Stuff
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nBasSq = nBas*nBas
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@ -90,7 +95,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
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if(COHSEX) write(*,*) 'COHSEX approximation activated!'
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write(*,*)
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! Switch off exchange for G0W0
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! Switch off exchange for qsGW
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dRPA = .true.
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@ -98,9 +103,8 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
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allocate(e(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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ERI_MO_basis(nBas,nBas,nBas,nBas),error(nBas,nBas), &
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Omega(nS,nspin),XpY(nS,nS,nspin),rho(nBas,nBas,nS,nspin),rhox(nBas,nBas,nS,nspin), &
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error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
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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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@ -83,39 +83,39 @@ subroutine soG0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
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seHF,sERI,Omega1,X1,Y1,Omega2,X2,Y2, &
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EcRPA)
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! call print_excitation('pp-RPA (N+2)',ispin,nVV,Omega1(:))
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! call print_excitation('pp-RPA (N-2)',ispin,nOO,Omega2(:))
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call print_excitation('pp-RPA (N+2)',ispin,nVV,Omega1(:))
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call print_excitation('pp-RPA (N-2)',ispin,nOO,Omega2(:))
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! Compute excitation densities for the T-matrix
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! call excitation_density_Tmatrix(ispin,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,sERI(:,:,:,:), &
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! X1(:,:),Y1(:,:),rho1(:,:,:), &
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! X2(:,:),Y2(:,:),rho2(:,:,:))
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call excitation_density_Tmatrix(ispin,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,sERI(:,:,:,:), &
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X1(:,:),Y1(:,:),rho1(:,:,:), &
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X2(:,:),Y2(:,:),rho2(:,:,:))
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!----------------------------------------------
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! Compute T-matrix version of the self-energy
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!----------------------------------------------
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! call self_energy_Tmatrix_diag_so(eta,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,seHF(:), &
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! Omega1(:),rho1(:,:,:),Omega2(:),rho2(:,:,:), &
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! SigT(:))
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call self_energy_Tmatrix_diag_so(eta,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,seHF(:), &
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Omega1(:),rho1(:,:,:),Omega2(:),rho2(:,:,:), &
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SigT(:))
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! Compute renormalization factor for T-matrix self-energy
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! call renormalization_factor_Tmatrix_so(eta,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,seHF(:), &
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! Omega1(:),rho1(:,:,:),Omega2(:),rho2(:,:,:), &
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! Z(:))
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call renormalization_factor_Tmatrix_so(eta,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,seHF(:), &
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Omega1(:),rho1(:,:,:),Omega2(:),rho2(:,:,:), &
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Z(:))
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!----------------------------------------------
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! Solve the quasi-particle equation
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!----------------------------------------------
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! eG0T0(:) = seHF(:) + Z(:)*SigT(:)
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eG0T0(:) = seHF(:) + Z(:)*SigT(:)
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!----------------------------------------------
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! Dump results
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!----------------------------------------------
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! call print_G0T0(nBas2,nO2,seHF(:),ENuc,ERHF,SigT(:),Z(:),eG0T0(:),EcRPA)
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call print_G0T0(nBas2,nO2,seHF(:),ENuc,ERHF,SigT(:),Z(:),eG0T0(:),EcRPA)
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end subroutine soG0T0
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@ -69,12 +69,12 @@ subroutine sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
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call matout(nOO,1,Omega2(:))
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write(*,*)
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! write(*,*) 'X1.X1 - Y1.Y1'
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! call matout(nVV,nVV,matmul(transpose(X1),X1) - matmul(transpose(Y1),Y1))
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! write(*,*) 'X2.X2 - Y2.Y2'
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! call matout(nOO,nOO,matmul(transpose(X2),X2) - matmul(transpose(Y2),Y2))
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! write(*,*) 'X1.X2 - Y1.Y2'
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! call matout(nVV,nOO,matmul(transpose(X1),X2) - matmul(transpose(Y1),Y2))
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write(*,*) 'X1t.X1 - Y1t.Y1'
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call matout(nVV,nVV,matmul(transpose(X1),X1) - matmul(transpose(Y1),Y1))
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write(*,*) 'X2t.X2 - Y2t.Y2'
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call matout(nOO,nOO,matmul(transpose(X2),X2) - matmul(transpose(Y2),Y2))
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write(*,*) 'X1t.X2 - Y1t.Y2'
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call matout(nVV,nOO,matmul(transpose(X1),X2) - matmul(transpose(Y1),Y2))
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end subroutine sort_ppRPA
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@ -13,7 +13,7 @@ FFLAGS = -Wall -Wno-unused -Wno-unused-dummy-argument -O3
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endif
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LIBS = ../../lib/*.a
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#LIBS = -lblas -llapack
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LIBS += -lblas -llapack
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SRCF90 = $(wildcard *.f90)
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@ -47,45 +47,40 @@ subroutine diagonalize_general_matrix(N,A,WR,VR)
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! Local variables
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integer :: lwork,info
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double precision,allocatable :: work(:),WI(:),VL(:,:),tmp1(:,:),tmp2(:,:)
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double precision,allocatable :: work(:),WI(:),VL(:,:)
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! Memory allocation
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lwork = 4*N
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allocate(WI(N),VL(N,N),work(lwork),tmp1(N,N),tmp2(N,N))
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tmp1 = A
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allocate(WI(N),VL(N,N),work(lwork))
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! tmp1 = A
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call dgeev('V','V',N,A,N,WR,WI,VL,N,VR,N,work,lwork,info)
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if(info /= 0) then
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print*,'Problem in diagonalize_general_matrix (dgeev)!!'
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endif
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call matout(N,1,WI)
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! tmp2 = 0d0
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! do i=1,N
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! do j=1,N
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! do k=1,N
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! tmp2(i,j) = tmp2(i,j) + tmp1(i,k)*vr(k,j)
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! end do
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! end do
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! end do
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tmp2 = 0d0
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do i=1,N
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do j=1,N
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do k=1,N
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tmp2(i,j) = tmp2(i,j) + vl(k,i)*tmp1(k,j)
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end do
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end do
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end do
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! print*,'tmp2'
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! call matout(N,N,tmp2)
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print*,'tmp2'
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call matout(N,N,tmp2)
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! tmp1 = 0d0
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! do i=1,N
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! do j=1,N
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! tmp1(i,j) = wr(j)*vr(i,j)
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! end do
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! end do
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tmp1 = 0d0
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do i=1,N
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do j=1,N
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tmp1(i,j) = wr(i)*vl(i,j)
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end do
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end do
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print*,'tmp1'
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call matout(N,N,tmp1)
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print*,'coucou'
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print*,maxval(tmp1-tmp2),minval(tmp1-tmp2)
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! print*,'tmp1'
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! call matout(N,N,tmp1)
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end subroutine diagonalize_general_matrix
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