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https://github.com/pfloos/quack
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BSE@GHF
This commit is contained in:
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commit
c7093e0c2c
@ -1,7 +1,7 @@
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# RHF UHF GHF ROHF
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F F T F
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# MP2 MP3
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T F
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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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@ -13,6 +13,6 @@
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# G0F2 evGF2 qsGF2 G0F3 evGF3
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F F F F F
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# G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW
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F F F F F F
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T F F F F F
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# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
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F F F F F F
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@ -15,4 +15,4 @@
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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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T F F F T
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22
src/AOtoMO/AOtoMO_transform_GHF.f90
Normal file
22
src/AOtoMO/AOtoMO_transform_GHF.f90
Normal file
@ -0,0 +1,22 @@
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subroutine AOtoMO_transform_GHF(nBas,nBas2,Ca,Cb,A,B)
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! Perform AO to MO transformation of a matrix A for given coefficients c
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implicit none
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! Input variables
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integer,intent(in) :: nBas
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integer,intent(in) :: nBas2
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double precision,intent(in) :: Ca(nBas,nBas2)
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double precision,intent(in) :: Cb(nBas,nBas2)
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double precision,intent(inout):: A(nBas,nBas)
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! Output variables
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double precision,intent(inout):: B(nBas2,nBas2)
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B = matmul(transpose(Ca),matmul(A,Ca)) &
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+ matmul(transpose(Cb),matmul(A,Cb))
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end subroutine
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@ -40,7 +40,7 @@ subroutine GG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,d
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logical :: dRPA
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integer :: ispin
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double precision :: EcRPA
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double precision :: EcBSE(nspin)
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double precision :: EcBSE
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double precision :: EcGM
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double precision,allocatable :: Aph(:,:)
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double precision,allocatable :: Bph(:,:)
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@ -162,25 +162,16 @@ subroutine GG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,d
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! Perform BSE calculation
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! if(dophBSE) then
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if(dophBSE) then
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! call GW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGW,EcBSE)
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call GGW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGW,EcBSE)
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! if(exchange_kernel) then
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!
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! EcBSE(1) = 0.5d0*EcBSE(1)
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! EcBSE(2) = 1.5d0*EcBSE(2)
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!
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! end if
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! write(*,*)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0W0 correlation energy (singlet) =',EcBSE(1),' au'
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! write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0W0 correlation energy (triplet) =',EcBSE(2),' au'
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! write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0W0 correlation energy =',EcBSE(1) + EcBSE(2),' au'
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! write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0W0 total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2),' au'
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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,A50,F20.10,A3)') 'Tr@BSE@G0W0 correlation energy =',EcBSE,' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0W0 total energy =',ENuc + ERHF + EcBSE,' au'
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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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@ -226,6 +217,6 @@ subroutine GG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,d
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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 subroutine
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@ -40,11 +40,11 @@ subroutine GGW(doG0W0,doevGW,doqsGW,maxSCF,thresh,max_diis,doACFDT, &
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double precision,intent(in) :: ENuc
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integer,intent(in) :: nBas
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integer,intent(in) :: nC(nspin)
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nV(nspin)
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integer,intent(in) :: nR(nspin)
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integer,intent(in) :: nS(nspin)
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: EHF
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double precision,intent(in) :: epsHF(nBas)
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123
src/GW/GGW_phBSE.f90
Normal file
123
src/GW/GGW_phBSE.f90
Normal file
@ -0,0 +1,123 @@
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subroutine GGW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eW,eGW,EcBSE)
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! Compute the Bethe-Salpeter excitation energies
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(in) :: dophBSE2
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logical,intent(in) :: TDA_W
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logical,intent(in) :: TDA
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logical,intent(in) :: dBSE
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logical,intent(in) :: dTDA
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: eW(nBas)
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double precision,intent(in) :: eGW(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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! Local variables
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logical :: dRPA = .false.
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logical :: dRPA_W = .true.
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integer :: ispin
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integer :: isp_W
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double precision :: EcRPA
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double precision,allocatable :: OmRPA(:)
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double precision,allocatable :: XpY_RPA(:,:)
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double precision,allocatable :: XmY_RPA(:,:)
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double precision,allocatable :: rho_RPA(:,:,:)
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double precision,allocatable :: OmBSE(:)
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double precision,allocatable :: XpY_BSE(:,:)
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double precision,allocatable :: XmY_BSE(:,:)
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double precision,allocatable :: Aph(:,:)
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double precision,allocatable :: Bph(:,:)
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double precision,allocatable :: KA_sta(:,:)
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double precision,allocatable :: KB_sta(:,:)
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double precision,allocatable :: W(:,:,:,:)
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! Output variables
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double precision,intent(out) :: EcBSE
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! Memory allocation
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allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS), &
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Aph(nS,nS),Bph(nS,nS),KA_sta(nS,nS),KB_sta(nS,nS), &
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OmBSE(nS),XpY_BSE(nS,nS),XmY_BSE(nS,nS))
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!---------------------------------
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! Compute (singlet) RPA screening
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!---------------------------------
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isp_W = 3
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EcRPA = 0d0
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call phLR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,Aph)
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if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
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call phLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
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call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
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call GGW_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KA_sta)
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call GGW_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KB_sta)
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ispin = 3
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EcBSE = 0d0
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! Compute BSE excitation energies
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call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,Aph)
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if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
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! Second-order BSE static kernel
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! if(dophBSE2) then
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! allocate(W(nBas,nBas,nBas,nBas))
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! write(*,*)
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! write(*,*) '*** Second-order BSE static kernel activated! ***'
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! write(*,*)
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! call GW_phBSE_static_kernel(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,W)
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! call GW_phBSE2_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,1d0,eW,W,KA_sta)
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! if(.not.TDA) call GW_phBSE2_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,1d0,eW,W,KB_sta)
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! deallocate(W)
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! end if
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Aph(:,:) = Aph(:,:) + KA_sta(:,:)
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if(.not.TDA) Bph(:,:) = Bph(:,:) + KB_sta(:,:)
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call phLR(TDA,nS,Aph,Bph,EcBSE,OmBSE,XpY_BSE,XmY_BSE)
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call print_excitation_energies('phBSE@GGW',ispin,nS,OmBSE)
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call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY_BSE,XmY_BSE)
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!----------------------------------------------------!
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! Compute the dynamical screening at the phBSE level !
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!----------------------------------------------------!
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! if(dBSE) &
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! call GW_phBSE_dynamic_perturbation(dophBSE2,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eGW,ERI,dipole_int,OmRPA,rho_RPA, &
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! OmBSE,XpY_BSE,XmY_BSE,KA_sta,KB_sta)
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end subroutine
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56
src/GW/GGW_phBSE_static_kernel_A.f90
Normal file
56
src/GW/GGW_phBSE_static_kernel_A.f90
Normal file
@ -0,0 +1,56 @@
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subroutine GGW_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Om,rho,KA)
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! Compute the BSE static kernel for the resonant block
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: eta
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double precision,intent(in) :: lambda
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: Om(nS)
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double precision,intent(in) :: rho(nBas,nBas,nS)
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! Local variables
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double precision :: chi
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double precision :: eps
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integer :: i,j,a,b,ia,jb,kc
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! Output variables
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double precision,intent(out) :: KA(nS,nS)
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! Compute static kernel
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ia = 0
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do i=nC+1,nO
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do a=nO+1,nBas-nR
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ia = ia + 1
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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chi = 0d0
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do kc=1,nS
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eps = Om(kc)**2 + eta**2
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*Om(kc)/eps
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enddo
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KA(ia,jb) = 2d0*lambda*chi
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enddo
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enddo
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enddo
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enddo
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end subroutine
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56
src/GW/GGW_phBSE_static_kernel_B.f90
Normal file
56
src/GW/GGW_phBSE_static_kernel_B.f90
Normal file
@ -0,0 +1,56 @@
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subroutine GGW_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Om,rho,KB)
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! Compute the BSE static kernel for the coupling block
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: eta
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double precision,intent(in) :: lambda
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: Om(nS)
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double precision,intent(in) :: rho(nBas,nBas,nS)
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! Local variables
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double precision :: chi
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double precision :: eps
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integer :: i,j,a,b,ia,jb,kc
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! Output variables
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double precision,intent(out) :: KB(nS,nS)
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! Compute static kernel
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ia = 0
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do i=nC+1,nO
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do a=nO+1,nBas-nR
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ia = ia + 1
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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chi = 0d0
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do kc=1,nS
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eps = Om(kc)**2 + eta**2
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chi = chi + rho(i,b,kc)*rho(a,j,kc)*Om(kc)/eps
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enddo
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KB(ia,jb) = 2d0*lambda*chi
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enddo
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enddo
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enddo
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enddo
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end subroutine
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@ -30,6 +30,8 @@ subroutine print_GHF(nBas,nBas2,nO,e,C,P,ENuc,ET,EV,EJ,EK,EHF,dipole)
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double precision :: Gap
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double precision :: Sx2,Sy2,Sz2,S2
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double precision,allocatable :: Ca(:,:)
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double precision,allocatable :: Cb(:,:)
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double precision,allocatable :: Paa(:,:)
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double precision,allocatable :: Pab(:,:)
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double precision,allocatable :: Pba(:,:)
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@ -45,37 +47,49 @@ subroutine print_GHF(nBas,nBas2,nO,e,C,P,ENuc,ET,EV,EJ,EK,EHF,dipole)
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! Density matrices
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allocate(Paa(nBas,nBas),Pab(nBas,nBas),Pba(nBas,nBas),Pbb(nBas,nBas))
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allocate(Paa(nBas2,nBas2),Pab(nBas2,nBas2),Pba(nBas2,nBas2),Pbb(nBas2,nBas2))
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Paa(:,:) = P( 1:nBas , 1:nBas )
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Pab(:,:) = P( 1:nBas ,nBas+1:nBas2)
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Pba(:,:) = P(nBas+1:nBas2, 1:nBas )
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Pbb(:,:) = P(nBas+1:nBas2,nBas+1:nBas2)
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! Paa(:,:) = P( 1:nBas , 1:nBas )
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! Pab(:,:) = P( 1:nBas ,nBas+1:nBas2)
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! Pba(:,:) = P(nBas+1:nBas2, 1:nBas )
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! Pbb(:,:) = P(nBas+1:nBas2,nBas+1:nBas2)
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allocate(Ca(nBas,nBas2),Cb(nBas,nBas2))
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Ca(:,:) = C( 1:nBas ,1:nBas2)
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Cb(:,:) = C(nBas+1:nBas2,1:nBas2)
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Paa = matmul(transpose(Ca),matmul(P( 1:nBas , 1:nBas ),Ca))
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Pab = matmul(transpose(Ca),matmul(P( 1:nBas ,nBas+1:nBas2),Cb))
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Pba = matmul(transpose(Cb),matmul(P(nBas+1:nBas2, 1:nBas ),Ca))
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Pbb = matmul(transpose(Cb),matmul(P(nBas+1:nBas2,nBas+1:nBas2),Cb))
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! Compute expectation values of S^2
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Sx2 = 0.25d0*trace_matrix(nBas,Paa+Pbb) + 0.25d0*trace_matrix(nBas,Pab+Pba)**2
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do i=1,nBas
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do j=1,nBas
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Sx2 = 0.25d0*trace_matrix(nBas2,Paa+Pbb) + 0.25d0*trace_matrix(nBas2,Pab+Pba)**2
|
||||
do i=1,nBas2
|
||||
do j=1,nBas2
|
||||
Sx2 = Sx2 - 0.5d0*(Paa(i,j)*Pbb(j,i) + Pab(i,j)*Pab(j,i))
|
||||
end do
|
||||
end do
|
||||
|
||||
Sy2 = 0.25d0*trace_matrix(nBas,Paa+Pbb) - 0.25d0*trace_matrix(nBas,Pab+Pba)**2
|
||||
do i=1,nBas
|
||||
do j=1,nBas
|
||||
Sy2 = 0.25d0*trace_matrix(nBas2,Paa+Pbb) - 0.25d0*trace_matrix(nBas2,Pab+Pba)**2
|
||||
do i=1,nBas2
|
||||
do j=1,nBas2
|
||||
Sy2 = Sy2 - 0.5d0*(Paa(i,j)*Pbb(j,i) - Pab(i,j)*Pab(j,i))
|
||||
end do
|
||||
end do
|
||||
|
||||
Sz2 = 0.25d0*trace_matrix(nBas,Paa+Pbb) + 0.25d0*trace_matrix(nBas,Pab-Pba)**2
|
||||
do i=1,nBas
|
||||
do j=1,nBas
|
||||
Sz2 = 0.25d0*trace_matrix(nBas2,Paa+Pbb) + 0.25d0*trace_matrix(nBas2,Pab-Pba)**2
|
||||
do i=1,nBas2
|
||||
do j=1,nBas2
|
||||
Sz2 = Sz2 - 0.25d0*(Paa(i,j)*Pbb(j,i) - Pab(i,j)*Pab(j,i))
|
||||
Sz2 = Sz2 + 0.25d0*(Pab(i,j)*Pba(j,i) - Pba(i,j)*Pab(j,i))
|
||||
end do
|
||||
end do
|
||||
|
||||
print*,Sx2,Sy2,Sz2
|
||||
|
||||
S2 = Sx2 + Sy2 + Sz2
|
||||
|
||||
! Dump results
|
||||
|
||||
@ -15,11 +15,11 @@ subroutine GRPA(dophRPA,dophRPAx,doppRPA,TDA,doACFDT,exchange_kernel,nBas,nC,nO,
|
||||
logical,intent(in) :: doACFDT
|
||||
logical,intent(in) :: exchange_kernel
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC(nspin)
|
||||
integer,intent(in) :: nO(nspin)
|
||||
integer,intent(in) :: nV(nspin)
|
||||
integer,intent(in) :: nR(nspin)
|
||||
integer,intent(in) :: nS(nspin)
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: ENuc
|
||||
double precision,intent(in) :: EHF
|
||||
double precision,intent(in) :: epsHF(nBas)
|
||||
|
||||
Loading…
Reference in New Issue
Block a user