mirror of
https://github.com/pfloos/quack
synced 2025-01-11 13:38:17 +01:00
GW AC
This commit is contained in:
parent
51016fd5c1
commit
3ebcd29b19
21
input/basis
21
input/basis
@ -1,9 +1,16 @@
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1 3
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1 6
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S 3 1.00
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S 4 1.00
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38.3600000 0.0238090
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234.0000000 0.0025870
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5.7700000 0.1548910
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35.1600000 0.0195330
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1.2400000 0.4699870
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7.9890000 0.0909980
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2.2120000 0.2720500
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S 1 1.00
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S 1 1.00
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0.2976000 1.0000000
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0.6669000 1.0000000
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S 1 1.00
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0.2089000 1.0000000
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P 1 1.00
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P 1 1.00
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1.2750000 1.0000000
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3.0440000 1.0000000
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P 1 1.00
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0.7580000 1.0000000
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D 1 1.00
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1.9650000 1.0000000
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@ -3,9 +3,9 @@
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# MP2 MP3 MP2-F12
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# MP2 MP3 MP2-F12
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F F F
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F F F
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# CCD CCSD CCSD(T) ringCCD ladderCCD
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# CCD CCSD CCSD(T) ringCCD ladderCCD
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F F F T T
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F F F F F
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# CIS RPA TDHF ppRPA ADC
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# CIS RPA TDHF ppRPA ADC
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F T T T F
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F T T F F
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# GF2 GF3
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# GF2 GF3
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F F
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F F
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# G0W0 evGW qsGW
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# G0W0 evGW qsGW
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21
input/weight
21
input/weight
@ -1,9 +1,16 @@
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1 3
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1 6
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S 3 1.00
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S 4 1.00
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38.3600000 0.0238090
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234.0000000 0.0025870
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5.7700000 0.1548910
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35.1600000 0.0195330
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1.2400000 0.4699870
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7.9890000 0.0909980
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2.2120000 0.2720500
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S 1 1.00
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S 1 1.00
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0.2976000 1.0000000
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0.6669000 1.0000000
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S 1 1.00
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0.2089000 1.0000000
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P 1 1.00
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P 1 1.00
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1.2750000 1.0000000
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3.0440000 1.0000000
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P 1 1.00
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0.7580000 1.0000000
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D 1 1.00
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1.9650000 1.0000000
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@ -29,8 +29,7 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold,eta, &
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! Local variables
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! Local variables
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logical :: dRPA
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integer :: ispin
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integer :: ispin,jspin
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double precision :: EcRPA(nspin)
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double precision :: EcRPA(nspin)
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double precision :: EcBSE(nspin)
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double precision :: EcBSE(nspin)
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double precision :: EcGM
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double precision :: EcGM
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@ -42,11 +41,8 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold,eta, &
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double precision,allocatable :: rho(:,:,:,:)
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double precision,allocatable :: rho(:,:,:,:)
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double precision,allocatable :: rhox(:,:,:,:)
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double precision,allocatable :: rhox(:,:,:,:)
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logical :: AC
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logical :: adiabatic_connection
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integer :: iAC
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logical :: scaled_screening
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double precision :: lambda
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double precision,allocatable :: EcACBSE(:,:)
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double precision,allocatable :: EcAC(:,:)
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! Output variables
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! Output variables
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@ -70,10 +66,6 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold,eta, &
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if(COHSEX) write(*,*) 'COHSEX approximation activated!'
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if(COHSEX) write(*,*) 'COHSEX approximation activated!'
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write(*,*)
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write(*,*)
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! Switch off exchange for G0W0
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dRPA = .true.
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! Spin manifold
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! Spin manifold
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ispin = 1
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ispin = 1
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@ -83,12 +75,9 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold,eta, &
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allocate(SigC(nBas),Z(nBas),Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin), &
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allocate(SigC(nBas),Z(nBas),Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin), &
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rho(nBas,nBas,nS,nspin),rhox(nBas,nBas,nS,nspin))
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rho(nBas,nBas,nS,nspin),rhox(nBas,nBas,nS,nspin))
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AC = .true.
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allocate(EcACBSE(nAC,nspin),EcAC(nAC,nspin))
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! Compute linear response
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! Compute linear response
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call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI, &
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call linear_response(ispin,.true.,TDA,.false.,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI, &
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rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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! Compute correlation part of the self-energy
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! Compute correlation part of the self-energy
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@ -129,11 +118,11 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold,eta, &
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ispin = 1
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ispin = 1
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EcBSE(ispin) = 0d0
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EcBSE(ispin) = 0d0
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call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI, &
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call linear_response(ispin,.true.,TDA,.false.,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI, &
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rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
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call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,1d0,eG0W0,ERI, &
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call linear_response(ispin,.true.,TDA,BSE,nBas,nC,nO,nV,nR,nS,1d0,eG0W0,ERI, &
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rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
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call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
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@ -146,11 +135,11 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold,eta, &
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ispin = 2
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ispin = 2
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EcBSE(ispin) = 0d0
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EcBSE(ispin) = 0d0
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call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI, &
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call linear_response(ispin,.true.,TDA,.false.,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI, &
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rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
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call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,1d0,eG0W0,ERI, &
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call linear_response(ispin,.true.,TDA,BSE,nBas,nC,nO,nV,nR,nS,1d0,eG0W0,ERI, &
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rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
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call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
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@ -158,97 +147,34 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold,eta, &
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write(*,*)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A40,F15.6)') 'BSE@G0W0 correlation energy (singlet) =',EcBSE(1)
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write(*,'(2X,A40,F15.6)') 'Tr@BSE@G0W0 correlation energy (singlet) =',EcBSE(1)
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write(*,'(2X,A40,F15.6)') 'BSE@G0W0 correlation energy (triplet) =',EcBSE(2)
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write(*,'(2X,A40,F15.6)') 'Tr@BSE@G0W0 correlation energy (triplet) =',EcBSE(2)
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write(*,'(2X,A40,F15.6)') 'BSE@G0W0 correlation energy =',EcBSE(1) + EcBSE(2)
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write(*,'(2X,A40,F15.6)') 'Tr@BSE@G0W0 correlation energy =',EcBSE(1) + EcBSE(2)
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write(*,'(2X,A40,F15.6)') 'BSE@G0W0 total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2)
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write(*,'(2X,A40,F15.6)') 'Tr@BSE@G0W0 total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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write(*,*)
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! Compute the BSE correlation energy via the adiabatic connection
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! Compute the BSE correlation energy via the adiabatic connection
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if(AC) then
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adiabatic_connection = .true.
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scaled_screening = .true.
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if(adiabatic_connection) then
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write(*,*) '------------------------------------------------------'
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write(*,*) '------------------------------------------------------'
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write(*,*) 'Adiabatic connection version of BSE correlation energy'
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write(*,*) 'Adiabatic connection version of BSE correlation energy'
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write(*,*) '------------------------------------------------------'
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write(*,*) '------------------------------------------------------'
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write(*,*)
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write(*,*)
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if(singlet_manifold) then
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if(scaled_screening) then
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ispin = 1
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write(*,*) '*** scaled screening version (extended BSE) ***'
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EcACBSE(:,ispin) = 0d0
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write(*,*) '--------------'
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write(*,*) 'Singlet states'
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write(*,*) '--------------'
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write(*,*)
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write(*,*) '-----------------------------------------------------------------------------------'
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write(*,'(2X,A15,1X,A30,1X,A30)') 'lambda','EcBSE(lambda)','Tr(V x P_lambda)'
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write(*,*) '-----------------------------------------------------------------------------------'
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do iAC=1,nAC
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lambda = rAC(iAC)
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call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI, &
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rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
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call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,lambda,eG0W0,ERI, &
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rho(:,:,:,ispin),EcACBSE(iAC,ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call Ec_AC(ispin,dRPA,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),EcAC(iAC,ispin))
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write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcACBSE(iAC,ispin),EcAC(iAC,ispin)
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end do
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write(*,*) '-----------------------------------------------------------------------------------'
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write(*,'(2X,A50,1X,F15.6)') ' Ec(BSE) via Gauss-Legendre quadrature:',0.5d0*dot_product(wAC,EcAC(:,ispin))
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write(*,*) '-----------------------------------------------------------------------------------'
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write(*,*)
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write(*,*)
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end if
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end if
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if(triplet_manifold) then
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call ACDFT(scaled_screening,.true.,TDA,BSE,singlet_manifold,triplet_manifold, &
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nBas,nC,nO,nV,nR,nS,ERI,eG0W0,Omega,XpY,XmY,rho)
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ispin = 2
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EcACBSE(:,ispin) = 0d0
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write(*,*) '--------------'
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write(*,*) 'Triplet states'
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write(*,*) '--------------'
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write(*,*)
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write(*,*) '-----------------------------------------------------------------------------------'
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write(*,'(2X,A15,1X,A30,1X,A30)') 'lambda','EcBSE(lambda)','Tr(V x P_lambda)'
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write(*,*) '-----------------------------------------------------------------------------------'
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do iAC=1,nAC
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lambda = rAC(iAC)
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call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI, &
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rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
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call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,lambda,eG0W0,ERI, &
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rho(:,:,:,ispin),EcACBSE(iAC,ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call Ec_AC(ispin,dRPA,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),EcAC(iAC,ispin))
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write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcACBSE(iAC,ispin),EcAC(iAC,ispin)
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end do
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write(*,*) '-----------------------------------------------------------------------------------'
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write(*,'(2X,A50,1X,F15.6)') ' Ec(BSE) via Gauss-Legendre quadrature:',0.5d0*dot_product(wAC,EcAC(:,ispin))
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write(*,*) '-----------------------------------------------------------------------------------'
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write(*,*)
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end if
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end if
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end if
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@ -23,9 +23,6 @@ subroutine RPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,E
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! Local variables
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! Local variables
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logical :: dRPA
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logical :: TDA
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logical :: BSE
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integer :: ispin
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integer :: ispin
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double precision,allocatable :: Omega(:,:)
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double precision,allocatable :: Omega(:,:)
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double precision,allocatable :: XpY(:,:,:)
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double precision,allocatable :: XpY(:,:,:)
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@ -34,11 +31,7 @@ subroutine RPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,E
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double precision :: rho
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double precision :: rho
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double precision :: EcRPA(nspin)
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double precision :: EcRPA(nspin)
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logical :: AC
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logical :: adiabatic_connection
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integer :: iAC
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double precision :: lambda
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double precision,allocatable :: EcACRPA(:,:)
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double precision,allocatable :: EcAC(:,:)
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! Hello world
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! Hello world
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@ -52,32 +45,17 @@ subroutine RPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,E
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EcRPA(:) = 0d0
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EcRPA(:) = 0d0
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! Switch off exchange for RPA
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dRPA = .true.
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! Switch off Tamm-Dancoff approximation for RPA
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TDA = .false.
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! Switch off Bethe-Salpeter equation for RPA
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BSE = .false.
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! Memory allocation
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! Memory allocation
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allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin))
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allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin))
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AC = .true.
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||||||
allocate(EcACRPA(nAC,nspin),EcAC(nAC,nspin))
|
|
||||||
|
|
||||||
! Singlet manifold
|
! Singlet manifold
|
||||||
|
|
||||||
if(singlet_manifold) then
|
if(singlet_manifold) then
|
||||||
|
|
||||||
ispin = 1
|
ispin = 1
|
||||||
|
|
||||||
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,1d0,e,ERI,rho, &
|
call linear_response(ispin,.true.,.false.,.false.,nBas,nC,nO,nV,nR,nS,1d0,e,ERI,rho, &
|
||||||
EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||||
call print_excitation('RPA ',ispin,nS,Omega(:,ispin))
|
call print_excitation('RPA ',ispin,nS,Omega(:,ispin))
|
||||||
|
|
||||||
@ -89,7 +67,7 @@ subroutine RPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,E
|
|||||||
|
|
||||||
ispin = 2
|
ispin = 2
|
||||||
|
|
||||||
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,1d0,e,ERI,rho, &
|
call linear_response(ispin,.true.,.false.,.false.,nBas,nC,nO,nV,nR,nS,1d0,e,ERI,rho, &
|
||||||
EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||||
call print_excitation('RPA ',ispin,nS,Omega(:,ispin))
|
call print_excitation('RPA ',ispin,nS,Omega(:,ispin))
|
||||||
|
|
||||||
@ -97,89 +75,26 @@ subroutine RPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,E
|
|||||||
|
|
||||||
write(*,*)
|
write(*,*)
|
||||||
write(*,*)'-------------------------------------------------------------------------------'
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
write(*,'(2X,A40,F15.6)') 'RPA@RPA correlation energy (singlet) =',EcRPA(1)
|
write(*,'(2X,A40,F15.6)') 'Tr@RPA correlation energy (singlet) =',EcRPA(1)
|
||||||
write(*,'(2X,A40,F15.6)') 'RPA@RPA correlation energy (triplet) =',EcRPA(2)
|
write(*,'(2X,A40,F15.6)') 'Tr@RPA correlation energy (triplet) =',EcRPA(2)
|
||||||
write(*,'(2X,A40,F15.6)') 'RPA@RPA correlation energy =',EcRPA(1) + EcRPA(2)
|
write(*,'(2X,A40,F15.6)') 'Tr@RPA correlation energy =',EcRPA(1) + EcRPA(2)
|
||||||
write(*,'(2X,A40,F15.6)') 'RPA@RPA total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2)
|
write(*,'(2X,A40,F15.6)') 'Tr@RPA total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2)
|
||||||
write(*,*)'-------------------------------------------------------------------------------'
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
! Compute the correlation energy via the adiabatic connection
|
! Compute the correlation energy via the adiabatic connection
|
||||||
|
|
||||||
if(AC) then
|
adiabatic_connection = .true.
|
||||||
|
|
||||||
|
if(adiabatic_connection) then
|
||||||
|
|
||||||
write(*,*) '------------------------------------------------------'
|
write(*,*) '------------------------------------------------------'
|
||||||
write(*,*) 'Adiabatic connection version of RPA correlation energy'
|
write(*,*) 'Adiabatic connection version of RPA correlation energy'
|
||||||
write(*,*) '------------------------------------------------------'
|
write(*,*) '------------------------------------------------------'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
if(singlet_manifold) then
|
call ACDFT(.false.,.true.,.false.,.false.,singlet_manifold,triplet_manifold, &
|
||||||
|
nBas,nC,nO,nV,nR,nS,ERI,e,Omega,XpY,XmY,rho)
|
||||||
ispin = 1
|
|
||||||
EcACRPA(:,ispin) = 0d0
|
|
||||||
|
|
||||||
write(*,*) '--------------'
|
|
||||||
write(*,*) 'Singlet states'
|
|
||||||
write(*,*) '--------------'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
write(*,*) '-----------------------------------------------------------------------------------'
|
|
||||||
write(*,'(2X,A15,1X,A30,1X,A30)') 'lambda','EcRPA(lambda)','Tr(V x P_lambda)'
|
|
||||||
write(*,*) '-----------------------------------------------------------------------------------'
|
|
||||||
|
|
||||||
do iAC=1,nAC
|
|
||||||
|
|
||||||
lambda = rAC(iAC)
|
|
||||||
|
|
||||||
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,rho, &
|
|
||||||
EcACRPA(iAC,ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
|
||||||
|
|
||||||
call Ec_AC(ispin,dRPA,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),EcAC(iAC,ispin))
|
|
||||||
|
|
||||||
write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcACRPA(iAC,ispin),EcAC(iAC,ispin)
|
|
||||||
|
|
||||||
end do
|
|
||||||
|
|
||||||
write(*,*) '-----------------------------------------------------------------------------------'
|
|
||||||
write(*,'(2X,A50,1X,F15.6)') ' Ec(RPA) via Gauss-Legendre quadrature:',0.5d0*dot_product(wAC,EcAC(:,ispin))
|
|
||||||
write(*,*) '-----------------------------------------------------------------------------------'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
end if
|
|
||||||
|
|
||||||
if(triplet_manifold) then
|
|
||||||
|
|
||||||
ispin = 2
|
|
||||||
EcACRPA(:,ispin) = 0d0
|
|
||||||
|
|
||||||
write(*,*) '--------------'
|
|
||||||
write(*,*) 'Triplet states'
|
|
||||||
write(*,*) '--------------'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
write(*,*) '-----------------------------------------------------------------------------------'
|
|
||||||
write(*,'(2X,A15,1X,A30,1X,A30)') 'lambda','EcRPA(lambda)','Tr(V x P_lambda)'
|
|
||||||
write(*,*) '-----------------------------------------------------------------------------------'
|
|
||||||
|
|
||||||
do iAC=1,nAC
|
|
||||||
|
|
||||||
lambda = rAC(iAC)
|
|
||||||
|
|
||||||
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,rho, &
|
|
||||||
EcACRPA(iAC,ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
|
||||||
|
|
||||||
call Ec_AC(ispin,dRPA,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),EcAC(iAC,ispin))
|
|
||||||
|
|
||||||
write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcACRPA(iAC,ispin),EcAC(iAC,ispin)
|
|
||||||
|
|
||||||
end do
|
|
||||||
|
|
||||||
write(*,*) '-----------------------------------------------------------------------------------'
|
|
||||||
write(*,'(2X,A50,1X,F15.6)') ' Ec(RPA) via Gauss-Legendre quadrature:',0.5d0*dot_product(wAC,EcAC(:,ispin))
|
|
||||||
write(*,*) '-----------------------------------------------------------------------------------'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
end if
|
|
||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
|
|||||||
@ -23,9 +23,6 @@ subroutine TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,
|
|||||||
|
|
||||||
! Local variables
|
! Local variables
|
||||||
|
|
||||||
logical :: dRPA
|
|
||||||
logical :: TDA
|
|
||||||
logical :: BSE
|
|
||||||
integer :: ispin
|
integer :: ispin
|
||||||
double precision,allocatable :: Omega(:,:)
|
double precision,allocatable :: Omega(:,:)
|
||||||
double precision,allocatable :: XpY(:,:,:)
|
double precision,allocatable :: XpY(:,:,:)
|
||||||
@ -34,11 +31,7 @@ subroutine TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,
|
|||||||
double precision :: rho
|
double precision :: rho
|
||||||
double precision :: EcRPA(nspin)
|
double precision :: EcRPA(nspin)
|
||||||
|
|
||||||
logical :: AC
|
logical :: adiabatic_connection
|
||||||
integer :: iAC
|
|
||||||
double precision :: lambda
|
|
||||||
double precision,allocatable :: EcACRPA(:,:)
|
|
||||||
double precision,allocatable :: EcAC(:,:)
|
|
||||||
|
|
||||||
! Hello world
|
! Hello world
|
||||||
|
|
||||||
@ -52,32 +45,17 @@ subroutine TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,
|
|||||||
|
|
||||||
EcRPA(:) = 0d0
|
EcRPA(:) = 0d0
|
||||||
|
|
||||||
! Switch on exchange for TDHF
|
|
||||||
|
|
||||||
dRPA = .false.
|
|
||||||
|
|
||||||
! Switch off Tamm-Dancoff approximation for TDHF
|
|
||||||
|
|
||||||
TDA = .false.
|
|
||||||
|
|
||||||
! Switch off Bethe-Salpeter equation for TDHF
|
|
||||||
|
|
||||||
BSE = .false.
|
|
||||||
|
|
||||||
! Memory allocation
|
! Memory allocation
|
||||||
|
|
||||||
allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin))
|
allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin))
|
||||||
|
|
||||||
AC = .true.
|
|
||||||
allocate(EcACRPA(nAC,nspin),EcAC(nAC,nspin))
|
|
||||||
|
|
||||||
! Singlet manifold
|
! Singlet manifold
|
||||||
|
|
||||||
if(singlet_manifold) then
|
if(singlet_manifold) then
|
||||||
|
|
||||||
ispin = 1
|
ispin = 1
|
||||||
|
|
||||||
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,1d0,e,ERI,rho, &
|
call linear_response(ispin,.false.,.false.,.false.,nBas,nC,nO,nV,nR,nS,1d0,e,ERI,rho, &
|
||||||
EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||||
call print_excitation('TDHF ',ispin,nS,Omega(:,ispin))
|
call print_excitation('TDHF ',ispin,nS,Omega(:,ispin))
|
||||||
|
|
||||||
@ -89,7 +67,7 @@ subroutine TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,
|
|||||||
|
|
||||||
ispin = 2
|
ispin = 2
|
||||||
|
|
||||||
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,1d0,e,ERI,rho, &
|
call linear_response(ispin,.false.,.false.,.false.,nBas,nC,nO,nV,nR,nS,1d0,e,ERI,rho, &
|
||||||
EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||||
call print_excitation('TDHF ',ispin,nS,Omega(:,ispin))
|
call print_excitation('TDHF ',ispin,nS,Omega(:,ispin))
|
||||||
|
|
||||||
@ -97,89 +75,26 @@ subroutine TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,
|
|||||||
|
|
||||||
write(*,*)
|
write(*,*)
|
||||||
write(*,*)'-------------------------------------------------------------------------------'
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
write(*,'(2X,A40,F15.6)') 'RPA@TDHF correlation energy (singlet) =',EcRPA(1)
|
write(*,'(2X,A40,F15.6)') 'Tr@TDHF correlation energy (singlet) =',EcRPA(1)
|
||||||
write(*,'(2X,A40,F15.6)') 'RPA@TDHF correlation energy (triplet) =',EcRPA(2)
|
write(*,'(2X,A40,F15.6)') 'Tr@TDHF correlation energy (triplet) =',EcRPA(2)
|
||||||
write(*,'(2X,A40,F15.6)') 'RPA@TDHF correlation energy =',EcRPA(1) + EcRPA(2)
|
write(*,'(2X,A40,F15.6)') 'Tr@TDHF correlation energy =',EcRPA(1) + EcRPA(2)
|
||||||
write(*,'(2X,A40,F15.6)') 'RPA@TDHF total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2)
|
write(*,'(2X,A40,F15.6)') 'Tr@TDHF total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2)
|
||||||
write(*,*)'-------------------------------------------------------------------------------'
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
! Compute the correlation energy via the adiabatic connection
|
! Compute the correlation energy via the adiabatic connection
|
||||||
|
|
||||||
if(AC) then
|
adiabatic_connection = .true.
|
||||||
|
|
||||||
write(*,*) '------------------------------------------------------'
|
if(adiabatic_connection) then
|
||||||
write(*,*) 'Adiabatic connection version of RPA correlation energy'
|
|
||||||
write(*,*) '------------------------------------------------------'
|
write(*,*) '-------------------------------------------------------'
|
||||||
|
write(*,*) 'Adiabatic connection version of TDHF correlation energy'
|
||||||
|
write(*,*) '-------------------------------------------------------'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
if(singlet_manifold) then
|
call ACDFT(.false.,.false.,.false.,.false.,singlet_manifold,triplet_manifold, &
|
||||||
|
nBas,nC,nO,nV,nR,nS,ERI,e,Omega,XpY,XmY,rho)
|
||||||
ispin = 1
|
|
||||||
EcACRPA(:,ispin) = 0d0
|
|
||||||
|
|
||||||
write(*,*) '--------------'
|
|
||||||
write(*,*) 'Singlet states'
|
|
||||||
write(*,*) '--------------'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
write(*,*) '-----------------------------------------------------------------------------------'
|
|
||||||
write(*,'(2X,A15,1X,A30,1X,A30)') 'lambda','EcRPA(lambda)','Tr(V x P_lambda)'
|
|
||||||
write(*,*) '-----------------------------------------------------------------------------------'
|
|
||||||
|
|
||||||
do iAC=1,nAC
|
|
||||||
|
|
||||||
lambda = rAC(iAC)
|
|
||||||
|
|
||||||
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
|
|
||||||
rho,EcACRPA(iAC,ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
|
||||||
|
|
||||||
call Ec_AC(ispin,dRPA,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),EcAC(iAC,ispin))
|
|
||||||
|
|
||||||
write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcACRPA(iAC,ispin),EcAC(iAC,ispin)
|
|
||||||
|
|
||||||
end do
|
|
||||||
|
|
||||||
write(*,*) '-----------------------------------------------------------------------------------'
|
|
||||||
write(*,'(2X,A50,1X,F15.6)') ' Ec(RPA) via Gauss-Legendre quadrature:',0.5d0*dot_product(wAC,EcAC(:,ispin))
|
|
||||||
write(*,*) '-----------------------------------------------------------------------------------'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
end if
|
|
||||||
|
|
||||||
if(triplet_manifold) then
|
|
||||||
|
|
||||||
ispin = 2
|
|
||||||
EcACRPA(:,ispin) = 0d0
|
|
||||||
|
|
||||||
write(*,*) '--------------'
|
|
||||||
write(*,*) 'Triplet states'
|
|
||||||
write(*,*) '--------------'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
write(*,*) '-----------------------------------------------------------------------------------'
|
|
||||||
write(*,'(2X,A15,1X,A30,1X,A30)') 'lambda','EcRPA(lambda)','Tr(V x P_lambda)'
|
|
||||||
write(*,*) '-----------------------------------------------------------------------------------'
|
|
||||||
|
|
||||||
do iAC=1,nAC
|
|
||||||
|
|
||||||
lambda = rAC(iAC)
|
|
||||||
|
|
||||||
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
|
|
||||||
rho,EcACRPA(iAC,ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
|
||||||
|
|
||||||
call Ec_AC(ispin,dRPA,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),EcAC(iAC,ispin))
|
|
||||||
|
|
||||||
write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcACRPA(iAC,ispin),EcAC(iAC,ispin)
|
|
||||||
|
|
||||||
end do
|
|
||||||
|
|
||||||
write(*,*) '-----------------------------------------------------------------------------------'
|
|
||||||
write(*,'(2X,A50,1X,F15.6)') ' Ec(RPA) via Gauss-Legendre quadrature:',0.5d0*dot_product(wAC,EcAC(:,ispin))
|
|
||||||
write(*,*) '-----------------------------------------------------------------------------------'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
end if
|
|
||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
|
|||||||
@ -53,9 +53,13 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
|||||||
double precision,allocatable :: SigC(:)
|
double precision,allocatable :: SigC(:)
|
||||||
double precision,allocatable :: Omega(:,:)
|
double precision,allocatable :: Omega(:,:)
|
||||||
double precision,allocatable :: XpY(:,:,:)
|
double precision,allocatable :: XpY(:,:,:)
|
||||||
|
double precision,allocatable :: XmY(:,:,:)
|
||||||
double precision,allocatable :: rho(:,:,:,:)
|
double precision,allocatable :: rho(:,:,:,:)
|
||||||
double precision,allocatable :: rhox(:,:,:,:)
|
double precision,allocatable :: rhox(:,:,:,:)
|
||||||
|
|
||||||
|
logical :: adiabatic_connection
|
||||||
|
logical :: scaled_screening
|
||||||
|
|
||||||
! Hello world
|
! Hello world
|
||||||
|
|
||||||
write(*,*)
|
write(*,*)
|
||||||
@ -86,7 +90,7 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
|||||||
! Memory allocation
|
! Memory allocation
|
||||||
|
|
||||||
allocate(eGW(nBas),eOld(nBas),Z(nBas),SigC(nBas),Omega(nS,nspin), &
|
allocate(eGW(nBas),eOld(nBas),Z(nBas),SigC(nBas),Omega(nS,nspin), &
|
||||||
XpY(nS,nS,nspin),rho(nBas,nBas,nS,nspin),rhox(nBas,nBas,nS,nspin), &
|
XpY(nS,nS,nspin),XmY(nS,nS,nspin),rho(nBas,nBas,nS,nspin),rhox(nBas,nBas,nS,nspin), &
|
||||||
error_diis(nBas,max_diis),e_diis(nBas,max_diis))
|
error_diis(nBas,max_diis),e_diis(nBas,max_diis))
|
||||||
|
|
||||||
! Initialization
|
! Initialization
|
||||||
@ -112,7 +116,7 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
|||||||
if(.not. GW0 .or. nSCF == 0) then
|
if(.not. GW0 .or. nSCF == 0) then
|
||||||
|
|
||||||
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eGW,ERI, &
|
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eGW,ERI, &
|
||||||
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
|
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||||
|
|
||||||
endif
|
endif
|
||||||
|
|
||||||
@ -221,11 +225,11 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
|||||||
EcBSE(ispin) = 0d0
|
EcBSE(ispin) = 0d0
|
||||||
|
|
||||||
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
|
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
|
||||||
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
|
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||||
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
|
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
|
||||||
|
|
||||||
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
|
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
|
||||||
rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin))
|
rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||||
call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
|
call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
|
||||||
|
|
||||||
endif
|
endif
|
||||||
@ -238,24 +242,48 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
|||||||
EcBSE(ispin) = 0d0
|
EcBSE(ispin) = 0d0
|
||||||
|
|
||||||
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
|
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
|
||||||
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
|
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||||
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
|
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
|
||||||
|
|
||||||
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
|
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
|
||||||
rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin))
|
rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||||
call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
|
call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
|
||||||
|
|
||||||
endif
|
endif
|
||||||
|
|
||||||
write(*,*)
|
write(*,*)
|
||||||
write(*,*)'-------------------------------------------------------------------------------'
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
write(*,'(2X,A40,F15.6)') 'BSE@evGW correlation energy (singlet) =',EcBSE(1)
|
write(*,'(2X,A40,F15.6)') 'Tr@BSE@evGW correlation energy (singlet) =',EcBSE(1)
|
||||||
write(*,'(2X,A40,F15.6)') 'BSE@evGW correlation energy (triplet) =',EcBSE(2)
|
write(*,'(2X,A40,F15.6)') 'Tr@BSE@evGW correlation energy (triplet) =',EcBSE(2)
|
||||||
write(*,'(2X,A40,F15.6)') 'BSE@evGW correlation energy =',EcBSE(1) + EcBSE(2)
|
write(*,'(2X,A40,F15.6)') 'Tr@BSE@evGW correlation energy =',EcBSE(1) + EcBSE(2)
|
||||||
write(*,'(2X,A40,F15.6)') 'BSE@evGW total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2)
|
write(*,'(2X,A40,F15.6)') 'Tr@BSE@evGW total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2)
|
||||||
write(*,*)'-------------------------------------------------------------------------------'
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
|
! Compute the BSE correlation energy via the adiabatic connection
|
||||||
|
|
||||||
|
adiabatic_connection = .true.
|
||||||
|
scaled_screening = .true.
|
||||||
|
|
||||||
|
if(adiabatic_connection) then
|
||||||
|
|
||||||
|
write(*,*) '------------------------------------------------------'
|
||||||
|
write(*,*) 'Adiabatic connection version of BSE correlation energy'
|
||||||
|
write(*,*) '------------------------------------------------------'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
if(scaled_screening) then
|
||||||
|
|
||||||
|
write(*,*) '*** scaled screening version (extended BSE) ***'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
|
call ACDFT(scaled_screening,.true.,TDA,BSE,singlet_manifold,triplet_manifold, &
|
||||||
|
nBas,nC,nO,nV,nR,nS,ERI,eGW,Omega,XpY,XmY,rho)
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
endif
|
endif
|
||||||
|
|
||||||
end subroutine evGW
|
end subroutine evGW
|
||||||
|
|||||||
@ -187,7 +187,7 @@ subroutine ladder_CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||||||
write(*,*)' ladder-CCD energy '
|
write(*,*)' ladder-CCD energy '
|
||||||
write(*,*)'----------------------------------------------------'
|
write(*,*)'----------------------------------------------------'
|
||||||
write(*,'(1X,A30,1X,F15.10)')' E(ladder-CCD) = ',ECCD
|
write(*,'(1X,A30,1X,F15.10)')' E(ladder-CCD) = ',ECCD
|
||||||
write(*,'(1X,A30,1X,F10.6)')' Ec(ladder-CCSD) = ',EcCCD
|
write(*,'(1X,A30,1X,F15.10)')' Ec(ladder-CCSD) = ',EcCCD
|
||||||
write(*,*)'----------------------------------------------------'
|
write(*,*)'----------------------------------------------------'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
|
|||||||
@ -52,11 +52,12 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
|||||||
double precision,allocatable :: F_diis(:,:)
|
double precision,allocatable :: F_diis(:,:)
|
||||||
double precision,allocatable :: Omega(:,:)
|
double precision,allocatable :: Omega(:,:)
|
||||||
double precision,allocatable :: XpY(:,:,:)
|
double precision,allocatable :: XpY(:,:,:)
|
||||||
|
double precision,allocatable :: XmY(:,:,:)
|
||||||
double precision,allocatable :: rho(:,:,:,:)
|
double precision,allocatable :: rho(:,:,:,:)
|
||||||
double precision,allocatable :: rhox(:,:,:,:)
|
double precision,allocatable :: rhox(:,:,:,:)
|
||||||
double precision,allocatable :: c(:,:)
|
double precision,allocatable :: c(:,:)
|
||||||
double precision,allocatable :: cp(:,:)
|
double precision,allocatable :: cp(:,:)
|
||||||
double precision,allocatable :: e(:)
|
double precision,allocatable :: eGW(:)
|
||||||
double precision,allocatable :: P(:,:)
|
double precision,allocatable :: P(:,:)
|
||||||
double precision,allocatable :: F(:,:)
|
double precision,allocatable :: F(:,:)
|
||||||
double precision,allocatable :: Fp(:,:)
|
double precision,allocatable :: Fp(:,:)
|
||||||
@ -68,6 +69,9 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
|||||||
double precision,allocatable :: Z(:)
|
double precision,allocatable :: Z(:)
|
||||||
double precision,allocatable :: error(:,:)
|
double precision,allocatable :: error(:,:)
|
||||||
|
|
||||||
|
logical :: adiabatic_connection
|
||||||
|
logical :: scaled_screening
|
||||||
|
|
||||||
! Hello world
|
! Hello world
|
||||||
|
|
||||||
write(*,*)
|
write(*,*)
|
||||||
@ -101,9 +105,9 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
|||||||
|
|
||||||
! Memory allocation
|
! Memory allocation
|
||||||
|
|
||||||
allocate(e(nBas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,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),SigCm(nBas,nBas),Z(nBas), &
|
J(nBas,nBas),K(nBas,nBas),SigC(nBas,nBas),SigCp(nBas,nBas),SigCm(nBas,nBas),Z(nBas), &
|
||||||
Omega(nS,nspin),XpY(nS,nS,nspin),rho(nBas,nBas,nS,nspin),rhox(nBas,nBas,nS,nspin), &
|
Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin),rho(nBas,nBas,nS,nspin),rhox(nBas,nBas,nS,nspin), &
|
||||||
error(nBas,nBas),error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
|
error(nBas,nBas),error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
|
||||||
|
|
||||||
! Initialization
|
! Initialization
|
||||||
@ -113,7 +117,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
|||||||
ispin = 1
|
ispin = 1
|
||||||
Conv = 1d0
|
Conv = 1d0
|
||||||
P(:,:) = PHF(:,:)
|
P(:,:) = PHF(:,:)
|
||||||
e(:) = eHF(:)
|
eGW(:) = eHF(:)
|
||||||
c(:,:) = cHF(:,:)
|
c(:,:) = cHF(:,:)
|
||||||
F_diis(:,:) = 0d0
|
F_diis(:,:) = 0d0
|
||||||
error_diis(:,:) = 0d0
|
error_diis(:,:) = 0d0
|
||||||
@ -140,8 +144,8 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
|||||||
|
|
||||||
if(.not. GW0 .or. nSCF == 0) then
|
if(.not. GW0 .or. nSCF == 0) then
|
||||||
|
|
||||||
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,1d0,e,ERI_MO_basis, &
|
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO_basis, &
|
||||||
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
|
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||||
|
|
||||||
endif
|
endif
|
||||||
|
|
||||||
@ -160,9 +164,9 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
|||||||
|
|
||||||
else
|
else
|
||||||
|
|
||||||
call self_energy_correlation(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,e, &
|
call self_energy_correlation(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eGW, &
|
||||||
Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),EcGM,SigC)
|
Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),EcGM,SigC)
|
||||||
call renormalization_factor(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,e, &
|
call renormalization_factor(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eGW, &
|
||||||
Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z)
|
Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z)
|
||||||
|
|
||||||
endif
|
endif
|
||||||
@ -196,7 +200,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
|||||||
|
|
||||||
Fp = matmul(transpose(X),matmul(F,X))
|
Fp = matmul(transpose(X),matmul(F,X))
|
||||||
cp(:,:) = Fp(:,:)
|
cp(:,:) = Fp(:,:)
|
||||||
call diagonalize_matrix(nBas,cp,e)
|
call diagonalize_matrix(nBas,cp,eGW)
|
||||||
c = matmul(X,cp)
|
c = matmul(X,cp)
|
||||||
|
|
||||||
! Compute new density matrix in the AO basis
|
! Compute new density matrix in the AO basis
|
||||||
@ -206,7 +210,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
|||||||
! Print results
|
! Print results
|
||||||
|
|
||||||
call print_excitation('RPA ',ispin,nS,Omega(:,ispin))
|
call print_excitation('RPA ',ispin,nS,Omega(:,ispin))
|
||||||
call print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,e,c,ENuc,P,T,V,Hc,J,K,F,SigCp,Z,EcRPA(ispin),EcGM,EqsGW)
|
call print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,Hc,J,K,F,SigCp,Z,EcRPA(ispin),EcGM,EqsGW)
|
||||||
|
|
||||||
! Increment
|
! Increment
|
||||||
|
|
||||||
@ -219,7 +223,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
|||||||
|
|
||||||
! Compute second-order correction of the Hermitization error
|
! Compute second-order correction of the Hermitization error
|
||||||
|
|
||||||
call qsGW_PT(nBas,nC,nO,nV,nR,nS,e,SigCm)
|
call qsGW_PT(nBas,nC,nO,nV,nR,nS,eGW,SigCm)
|
||||||
|
|
||||||
! Compute the overlap between HF and GW orbitals
|
! Compute the overlap between HF and GW orbitals
|
||||||
|
|
||||||
@ -253,12 +257,12 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
|||||||
ispin = 1
|
ispin = 1
|
||||||
EcBSE(ispin) = 0d0
|
EcBSE(ispin) = 0d0
|
||||||
|
|
||||||
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,1d0,e,ERI_MO_basis, &
|
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO_basis, &
|
||||||
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
|
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||||
call excitation_density(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
|
call excitation_density(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
|
||||||
|
|
||||||
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,1d0,e,ERI_MO_basis, &
|
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO_basis, &
|
||||||
rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin))
|
rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||||
call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
|
call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
|
||||||
|
|
||||||
endif
|
endif
|
||||||
@ -269,25 +273,49 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
|||||||
ispin = 2
|
ispin = 2
|
||||||
EcBSE(ispin) = 0d0
|
EcBSE(ispin) = 0d0
|
||||||
|
|
||||||
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,1d0,e,ERI_MO_basis, &
|
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO_basis, &
|
||||||
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
|
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||||
call excitation_density(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
|
call excitation_density(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
|
||||||
|
|
||||||
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,1d0,e,ERI_MO_basis, &
|
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO_basis, &
|
||||||
rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin))
|
rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||||
call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
|
call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
|
||||||
|
|
||||||
endif
|
endif
|
||||||
|
|
||||||
write(*,*)
|
write(*,*)
|
||||||
write(*,*)'-------------------------------------------------------------------------------'
|
write(*,*)'-------------------------------------------------------------------------------'
|
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write(*,'(2X,A40,F15.6)') 'BSE@qsGW correlation energy (singlet) =',EcBSE(1)
|
write(*,'(2X,A40,F15.6)') 'Tr@BSE@qsGW correlation energy (singlet) =',EcBSE(1)
|
||||||
write(*,'(2X,A40,F15.6)') 'BSE@qsGW correlation energy (triplet) =',EcBSE(2)
|
write(*,'(2X,A40,F15.6)') 'Tr@BSE@qsGW correlation energy (triplet) =',EcBSE(2)
|
||||||
write(*,'(2X,A40,F15.6)') 'BSE@qsGW correlation energy =',EcBSE(1) + EcBSE(2)
|
write(*,'(2X,A40,F15.6)') 'Tr@BSE@qsGW correlation energy =',EcBSE(1) + EcBSE(2)
|
||||||
write(*,'(2X,A40,F15.6)') 'BSE@qsGW total energy =',ENuc + EqsGW + EcBSE(1) + EcBSE(2)
|
write(*,'(2X,A40,F15.6)') 'Tr@BSE@qsGW total energy =',ENuc + EqsGW + EcBSE(1) + EcBSE(2)
|
||||||
write(*,*)'-------------------------------------------------------------------------------'
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
endif
|
! Compute the BSE correlation energy via the adiabatic connection
|
||||||
|
|
||||||
|
adiabatic_connection = .true.
|
||||||
|
scaled_screening = .true.
|
||||||
|
|
||||||
|
if(adiabatic_connection) then
|
||||||
|
|
||||||
|
write(*,*) '------------------------------------------------------'
|
||||||
|
write(*,*) 'Adiabatic connection version of BSE correlation energy'
|
||||||
|
write(*,*) '------------------------------------------------------'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
if(scaled_screening) then
|
||||||
|
|
||||||
|
write(*,*) '*** scaled screening version (extended BSE) ***'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
|
call ACDFT(scaled_screening,.true.,TDA,BSE,singlet_manifold,triplet_manifold, &
|
||||||
|
nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eGW,Omega,XpY,XmY,rho)
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
end subroutine qsGW
|
end subroutine qsGW
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user