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Merge branch 'master' of https://github.com/pfloos/QuAcK

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Abdallah Ammar 2024-09-10 10:13:55 +02:00
commit 33439ca350
11 changed files with 241 additions and 287 deletions
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87
src/GW/RG0W0.f90
View File

@ -1,5 +1,5 @@
subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, & subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF) linearize,eta,regularize,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
! Perform G0W0 calculation ! Perform G0W0 calculation
@ -28,6 +28,7 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
logical,intent(in) :: regularize logical,intent(in) :: regularize
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nOrb
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO
integer,intent(in) :: nV integer,intent(in) :: nV
@ -35,15 +36,17 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
integer,intent(in) :: nS integer,intent(in) :: nS
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF double precision,intent(in) :: ERHF
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nOrb,nOrb,nOrb,nOrb)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart) double precision,intent(in) :: dipole_int(nOrb,nOrb,ncart)
double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: eHF(nOrb)
! Local variables ! Local variables
logical :: print_W = .true. logical :: print_W = .true.
logical :: dRPA logical :: plot_self = .false.
integer :: ispin logical :: dRPA_W
integer :: isp_W
double precision :: lambda
double precision :: EcRPA double precision :: EcRPA
double precision :: EcBSE(nspin) double precision :: EcBSE(nspin)
double precision :: EcGM double precision :: EcGM
@ -72,38 +75,29 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
! Initialization ! Initialization
dRPA = .true. lambda = 1d0
EcRPA = 0d0
! TDA for W ! Spin manifold and TDA for dynamical screening
isp_W = 1
dRPA_W = .true.
if(TDA_W) then if(TDA_W) then
write(*,*) 'Tamm-Dancoff approximation for dynamic screening!' write(*,*) 'Tamm-Dancoff approximation for dynamical screening!'
write(*,*) write(*,*)
end if end if
! TDA
if(TDA) then
write(*,*) 'Tamm-Dancoff approximation activated!'
write(*,*)
end if
! Spin manifold
ispin = 1
! Memory allocation ! Memory allocation
allocate(Aph(nS,nS),Bph(nS,nS),SigC(nBas),Z(nBas),Om(nS),XpY(nS,nS),XmY(nS,nS),rho(nBas,nBas,nS), & allocate(Aph(nS,nS),Bph(nS,nS),SigC(nOrb),Z(nOrb),Om(nS),XpY(nS,nS),XmY(nS,nS),rho(nOrb,nOrb,nS), &
eGW(nBas),eGWlin(nBas)) eGW(nOrb),eGWlin(nOrb))
!-------------------! !-------------------!
! Compute screening ! ! Compute screening !
!-------------------! !-------------------!
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph) call phLR_A(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,lambda,eHF,ERI,Aph)
if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,lambda,ERI,Bph)
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
@ -113,15 +107,15 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
! Compute spectral weights ! ! Compute spectral weights !
!--------------------------! !--------------------------!
call RGW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho) call RGW_excitation_density(nOrb,nC,nO,nR,nS,ERI,XpY,rho)
!------------------------! !------------------------!
! Compute GW self-energy ! ! Compute GW self-energy !
!------------------------! !------------------------!
if(regularize) call GW_regularization(nBas,nC,nO,nV,nR,nS,eHF,Om,rho) if(regularize) call GW_regularization(nOrb,nC,nO,nV,nR,nS,eHF,Om,rho)
call RGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,EcGM,SigC,Z) call RGW_self_energy_diag(eta,nOrb,nC,nO,nV,nR,nS,eHF,Om,rho,EcGM,SigC,Z)
!-----------------------------------! !-----------------------------------!
! Solve the quasi-particle equation ! ! Solve the quasi-particle equation !
@ -143,24 +137,24 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
write(*,*) ' *** Quasiparticle energies obtained by root search *** ' write(*,*) ' *** Quasiparticle energies obtained by root search *** '
write(*,*) write(*,*)
call RGW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eHF,eGW,Z) call RGW_QP_graph(eta,nOrb,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eHF,eGW,Z)
end if end if
! Plot self-energy, renormalization factor, and spectral function ! Plot self-energy, renormalization factor, and spectral function
! call RGW_plot_self_energy(nBas,eta,nC,nO,nV,nR,nS,eHF,eHF,Om,rho) if(plot_self) call RGW_plot_self_energy(nOrb,eta,nC,nO,nV,nR,nS,eHF,eHF,Om,rho)
!--------------------! !--------------------!
! Cumulant expansion ! ! Cumulant expansion !
!--------------------! !--------------------!
! call RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eHF,eGW,Z) ! call RGWC(dotest,eta,nOrb,nC,nO,nV,nR,nS,Om,rho,eHF,eHF,eGW,Z)
! Compute the RPA correlation energy ! Compute the RPA correlation energy
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,Aph) call phLR_A(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,lambda,eGW,ERI,Aph)
if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,lambda,ERI,Bph)
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
@ -168,20 +162,14 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
! Dump results ! ! Dump results !
!--------------! !--------------!
call print_RG0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM) call print_RG0W0(nOrb,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
! Perform BSE calculation ! Perform BSE calculation
if(dophBSE) then if(dophBSE) then
call RGW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGW,EcBSE) call RGW_phBSE(dophBSE2,exchange_kernel,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta, &
nOrb,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGW,EcBSE)
if(exchange_kernel) then
EcBSE(1) = 0.5d0*EcBSE(1)
EcBSE(2) = 1.5d0*EcBSE(2)
end if
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
@ -201,14 +189,7 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
write(*,*) '-------------------------------------------------------------' write(*,*) '-------------------------------------------------------------'
write(*,*) write(*,*)
if(doXBS) then call RGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS,ERI,eHF,eGW,EcBSE)
write(*,*) '*** scaled screening version (XBS) ***'
write(*,*)
end if
call RGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGW,EcBSE)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
@ -225,9 +206,7 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
if(doppBSE) then if(doppBSE) then
call RGW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGW,EcBSE) call RGW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGW,EcBSE)
EcBSE(2) = 3d0*EcBSE(2)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
@ -240,8 +219,6 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
end if end if
! end if
! Testing zone ! Testing zone
if(dotest) then if(dotest) then

8
src/GW/RGW.f90
View File

@ -77,7 +77,7 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thre
call wall_time(start_GW) call wall_time(start_GW)
call RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, & call RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
linearize,eta,regularize,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF) linearize,eta,regularize,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
call wall_time(end_GW) call wall_time(end_GW)
t_GW = end_GW - start_GW t_GW = end_GW - start_GW
@ -94,7 +94,7 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thre
call wall_time(start_GW) call wall_time(start_GW)
call evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & call evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF) singlet,triplet,linearize,eta,regularize,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
call wall_time(end_GW) call wall_time(end_GW)
t_GW = end_GW - start_GW t_GW = end_GW - start_GW
@ -150,7 +150,7 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thre
call wall_time(start_GW) call wall_time(start_GW)
! TODO ! TODO
call ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF) call ufG0W0(dotest,TDA_W,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
call wall_time(end_GW) call wall_time(end_GW)
t_GW = end_GW - start_GW t_GW = end_GW - start_GW
@ -167,7 +167,7 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thre
call wall_time(start_GW) call wall_time(start_GW)
! TODO ! TODO
call ufRGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF) call ufRGW(dotest,TDA_W,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
call wall_time(end_GW) call wall_time(end_GW)
t_GW = end_GW - start_GW t_GW = end_GW - start_GW

9
src/GW/RGW_phACFDT.f90
View File

@ -60,6 +60,15 @@ subroutine RGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,singlet,triplet,eta,nBas,
allocate(Aph(nS,nS),Bph(nS,nS),KA(nS,nS),KB(nS,nS),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS), & allocate(Aph(nS,nS),Bph(nS,nS),KA(nS,nS),KB(nS,nS),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS), &
rho_RPA(nBas,nBas,nS),Om(nS),XpY(nS,nS),XmY(nS,nS)) rho_RPA(nBas,nBas,nS),Om(nS),XpY(nS,nS),XmY(nS,nS))
! eXtended BSE
if(doXBS) then
write(*,*) '*** scaled screening version (XBS) ***'
write(*,*)
end if
! Antisymmetrized kernel version ! Antisymmetrized kernel version
if(exchange_kernel) then if(exchange_kernel) then

29
src/GW/RGW_phBSE.f90
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@ -1,4 +1,5 @@
subroutine RGW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eW,eGW,EcBSE) subroutine RGW_phBSE(dophBSE2,exchange_kernel,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta, &
nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eW,eGW,EcBSE)
! Compute the Bethe-Salpeter excitation energies ! Compute the Bethe-Salpeter excitation energies
@ -8,6 +9,7 @@ subroutine RGW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO
! Input variables ! Input variables
logical,intent(in) :: dophBSE2 logical,intent(in) :: dophBSE2
logical,intent(in) :: exchange_kernel
logical,intent(in) :: TDA_W logical,intent(in) :: TDA_W
logical,intent(in) :: TDA logical,intent(in) :: TDA
logical,intent(in) :: dBSE logical,intent(in) :: dBSE
@ -63,6 +65,10 @@ subroutine RGW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO
Aph(nS,nS),Bph(nS,nS),KA_sta(nS,nS),KB_sta(nS,nS), & Aph(nS,nS),Bph(nS,nS),KA_sta(nS,nS),KB_sta(nS,nS), &
OmBSE(nS),XpY_BSE(nS,nS),XmY_BSE(nS,nS)) OmBSE(nS),XpY_BSE(nS,nS),XmY_BSE(nS,nS))
! Initialization
EcBSE(:) = 0d0
!--------------------------------- !---------------------------------
! Compute (singlet) RPA screening ! Compute (singlet) RPA screening
!--------------------------------- !---------------------------------
@ -79,6 +85,15 @@ subroutine RGW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO
call RGW_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KA_sta) call RGW_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KA_sta)
call RGW_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KB_sta) call RGW_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KB_sta)
!-----!
! TDA !
!-----!
if(TDA) then
write(*,*) 'Tamm-Dancoff approximation activated in phBSE!'
write(*,*)
end if
!------------------- !-------------------
! Singlet manifold ! Singlet manifold
!------------------- !-------------------
@ -86,7 +101,6 @@ subroutine RGW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO
if(singlet) then if(singlet) then
ispin = 1 ispin = 1
EcBSE(ispin) = 0d0
! Compute BSE excitation energies ! Compute BSE excitation energies
@ -143,7 +157,6 @@ subroutine RGW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO
if(triplet) then if(triplet) then
ispin = 2 ispin = 2
EcBSE(ispin) = 0d0
! Compute BSE excitation energies ! Compute BSE excitation energies
@ -168,4 +181,14 @@ subroutine RGW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO
end if end if
! Scale properly correlation energy if exchange is included in interaction kernel
if(exchange_kernel) then
EcBSE(1) = 0.5d0*EcBSE(1)
EcBSE(2) = 1.5d0*EcBSE(2)
end if
end subroutine end subroutine

2
src/GW/RGW_ppBSE.f90
View File

@ -180,6 +180,8 @@ subroutine RGW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS
call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin)) call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))
EcBSE(ispin) = 3d0*EcBSE(ispin)
call ppLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2) call ppLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
!----------------------------------------------------! !----------------------------------------------------!

25
src/GW/SRG_qsRGW.f90
View File

@ -33,7 +33,8 @@ subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
double precision,intent(in) :: rNuc(nNuc,ncart) double precision,intent(in) :: rNuc(nNuc,ncart)
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
integer,intent(in) :: nBas, nOrb integer,intent(in) :: nBas
integer,intent(in) :: nOrb
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO
integer,intent(in) :: nV integer,intent(in) :: nV
@ -74,7 +75,7 @@ subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
double precision,external :: trace_matrix double precision,external :: trace_matrix
double precision :: dipole(ncart) double precision :: dipole(ncart)
logical :: dRPA = .true. logical :: dRPA_W = .true.
logical :: print_W = .true. logical :: print_W = .true.
double precision,allocatable :: error_diis(:,:) double precision,allocatable :: error_diis(:,:)
double precision,allocatable :: F_diis(:,:) double precision,allocatable :: F_diis(:,:)
@ -124,13 +125,6 @@ subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
write(*,*) write(*,*)
end if end if
! TDA
if(TDA) then
write(*,*) 'Tamm-Dancoff approximation activated!'
write(*,*)
end if
! Memory allocation ! Memory allocation
allocate(eGW(nOrb)) allocate(eGW(nOrb))
@ -212,8 +206,8 @@ subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
call wall_time(tlr1) call wall_time(tlr1)
call phLR_A(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO,Aph) call phLR_A(ispin,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO,Aph)
if(.not.TDA_W) call phLR_B(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph) if(.not.TDA_W) call phLR_B(ispin,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
@ -350,16 +344,9 @@ subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
if(BSE) then if(BSE) then
call RGW_phBSE(BSE2, TDA_W, TDA, dBSE, dTDA, singlet, triplet, eta, nOrb, & call RGW_phBSE(BSE2,exchange_kernel,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nOrb,&
nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eGW,eGW,EcBSE) nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eGW,eGW,EcBSE)
if(exchange_kernel) then
EcBSE(1) = 0.5d0*EcBSE(1)
EcBSE(2) = 1.5d0*EcBSE(2)
end if
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10)') 'Tr@BSE@qsGW correlation energy (singlet) =',EcBSE(1) write(*,'(2X,A50,F20.10)') 'Tr@BSE@qsGW correlation energy (singlet) =',EcBSE(1)

69
src/GW/evRGW.f90
View File

@ -1,5 +1,5 @@
subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF) singlet,triplet,linearize,eta,regularize,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
! Perform self-consistent eigenvalue-only GW calculation ! Perform self-consistent eigenvalue-only GW calculation
@ -32,14 +32,15 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
logical,intent(in) :: regularize logical,intent(in) :: regularize
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nOrb
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO
integer,intent(in) :: nV integer,intent(in) :: nV
integer,intent(in) :: nR integer,intent(in) :: nR
integer,intent(in) :: nS integer,intent(in) :: nS
double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: eHF(nOrb)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nOrb,nOrb,nOrb,nOrb)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart) double precision,intent(in) :: dipole_int(nOrb,nOrb,ncart)
! Local variables ! Local variables
@ -82,13 +83,6 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
write(*,*) write(*,*)
end if end if
! TDA
if(TDA) then
write(*,*) 'Tamm-Dancoff approximation activated!'
write(*,*)
end if
! Linear mixing ! Linear mixing
linear_mixing = .false. linear_mixing = .false.
@ -96,8 +90,8 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
! Memory allocation ! Memory allocation
allocate(Aph(nS,nS),Bph(nS,nS),eGW(nBas),eOld(nBas),Z(nBas),SigC(nBas), & allocate(Aph(nS,nS),Bph(nS,nS),eGW(nOrb),eOld(nOrb),Z(nOrb),SigC(nOrb), &
Om(nS),XpY(nS,nS),XmY(nS,nS),rho(nBas,nBas,nS),error_diis(nBas,max_diis),e_diis(nBas,max_diis)) Om(nS),XpY(nS,nS),XmY(nS,nS),rho(nOrb,nOrb,nS),error_diis(nOrb,max_diis),e_diis(nOrb,max_diis))
! Initialization ! Initialization
@ -120,20 +114,20 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
! Compute screening ! Compute screening
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,Aph) call phLR_A(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eGW,ERI,Aph)
if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) if(.not.TDA_W) call phLR_B(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph)
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
! Compute spectral weights ! Compute spectral weights
call RGW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho) call RGW_excitation_density(nOrb,nC,nO,nR,nS,ERI,XpY,rho)
! Compute correlation part of the self-energy ! Compute correlation part of the self-energy
if(regularize) call GW_regularization(nBas,nC,nO,nV,nR,nS,eGW,Om,rho) if(regularize) call GW_regularization(nOrb,nC,nO,nV,nR,nS,eGW,Om,rho)
call RGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z) call RGW_self_energy_diag(eta,nOrb,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
! Solve the quasi-particle equation ! Solve the quasi-particle equation
@ -149,7 +143,7 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
write(*,*) ' *** Quasiparticle energies obtained by root search *** ' write(*,*) ' *** Quasiparticle energies obtained by root search *** '
write(*,*) write(*,*)
call RGW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eOld,eOld,eGW,Z) call RGW_QP_graph(eta,nOrb,nC,nO,nV,nR,nS,eHF,Om,rho,eOld,eOld,eGW,Z)
end if end if
@ -159,7 +153,7 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
! Print results ! Print results
call print_evRGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM) call print_evRGW(nOrb,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
! Linear mixing or DIIS extrapolation ! Linear mixing or DIIS extrapolation
@ -171,7 +165,7 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
n_diis = min(n_diis+1,max_diis) n_diis = min(n_diis+1,max_diis)
if(abs(rcond) > 1d-7) then if(abs(rcond) > 1d-7) then
call DIIS_extrapolation(rcond,nBas,nBas,n_diis,error_diis,e_diis,eGW-eOld,eGW) call DIIS_extrapolation(rcond,nOrb,nOrb,n_diis,error_diis,e_diis,eGW-eOld,eGW)
else else
n_diis = 0 n_diis = 0
end if end if
@ -210,8 +204,8 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
!--------------------! !--------------------!
! TODO ! TODO
!call RGWC(dotest, eta, nBas, nC, nO, nV, nR, nS, Om, rho, eHF, eGW, eGW, Z) !call RGWC(dotest, eta, nOrb, nC, nO, nV, nR, nS, Om, rho, eHF, eGW, eGW, Z)
call RGWC(dotest, eta, nBas, nC, nO, nV, nR, nS, Om, rho, eHF, eHF, eGW, Z) call RGWC(dotest, eta, nOrb, nC, nO, nV, nR, nS, Om, rho, eHF, eHF, eGW, Z)
! Deallocate memory ! Deallocate memory
@ -221,14 +215,8 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
if(dophBSE) then if(dophBSE) then
call RGW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGW,eGW,EcBSE) call RGW_phBSE(dophBSE2,exchange_kernel,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta, &
nOrb,nC,nO,nV,nR,nS,ERI,dipole_int,eGW,eGW,EcBSE)
if(exchange_kernel) then
EcBSE(1) = 0.5d0*EcBSE(1)
EcBSE(2) = 1.5d0*EcBSE(2)
end if
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
@ -243,19 +231,12 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
if(doACFDT) then if(doACFDT) then
write(*,*) '------------------------------------------------------' write(*,*) '-----------------------------------------------------------'
write(*,*) 'Adiabatic connection version of BSE correlation energy' write(*,*) 'Adiabatic connection version of BSE@evGW correlation energy'
write(*,*) '------------------------------------------------------' write(*,*) '-----------------------------------------------------------'
write(*,*) write(*,*)
if(doXBS) then call RGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS,ERI,eGW,eGW,EcBSE)
write(*,*) '*** scaled screening version (XBS) ***'
write(*,*)
end if
call RGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,eGW,eGW,EcBSE)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
@ -272,9 +253,7 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
if(doppBSE) then if(doppBSE) then
call RGW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGW,EcBSE) call RGW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGW,EcBSE)
EcBSE(2) = 3d0*EcBSE(2)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'

46
src/GW/qsRGW.f90
View File

@ -1,6 +1,3 @@
! ---
subroutine qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2, & subroutine qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2, &
TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc, & TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc, &
ENuc,nBas,nOrb,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO, & ENuc,nBas,nOrb,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO, &
@ -38,7 +35,8 @@ subroutine qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doX
double precision,intent(in) :: rNuc(nNuc,ncart) double precision,intent(in) :: rNuc(nNuc,ncart)
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
integer,intent(in) :: nBas, nOrb integer,intent(in) :: nBas
integer,intent(in) :: nOrb
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO
integer,intent(in) :: nV integer,intent(in) :: nV
@ -78,7 +76,7 @@ subroutine qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doX
double precision,external :: trace_matrix double precision,external :: trace_matrix
double precision :: dipole(ncart) double precision :: dipole(ncart)
logical :: dRPA = .true. logical :: dRPA_W = .true.
logical :: print_W = .false. logical :: print_W = .false.
double precision,allocatable :: err_diis(:,:) double precision,allocatable :: err_diis(:,:)
double precision,allocatable :: F_diis(:,:) double precision,allocatable :: F_diis(:,:)
@ -125,13 +123,6 @@ subroutine qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doX
write(*,*) write(*,*)
end if end if
! TDA
if(TDA) then
write(*,*) 'Tamm-Dancoff approximation activated!'
write(*,*)
end if
! Memory allocation ! Memory allocation
allocate(eGW(nOrb)) allocate(eGW(nOrb))
@ -198,8 +189,8 @@ subroutine qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doX
! Compute linear response ! Compute linear response
call phLR_A(ispin, dRPA, nOrb, nC, nO, nV, nR, nS, 1d0, eGW, ERI_MO, Aph) call phLR_A(ispin,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO,Aph)
if(.not.TDA_W) call phLR_B(ispin, dRPA, nOrb, nC, nO, nV, nR, nS, 1d0, ERI_MO, Bph) if(.not.TDA_W) call phLR_B(ispin,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
if(print_W) call print_excitation_energies('phRPA@GW@RHF','singlet',nS,Om) if(print_W) call print_excitation_energies('phRPA@GW@RHF','singlet',nS,Om)
@ -316,16 +307,9 @@ subroutine qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doX
if(dophBSE) then if(dophBSE) then
call RGW_phBSE(dophBSE2, TDA_W, TDA, dBSE, dTDA, singlet, triplet, eta, & call RGW_phBSE(dophBSE2,exchange_kernel,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta, &
nOrb,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eGW,eGW,EcBSE) nOrb,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eGW,eGW,EcBSE)
if(exchange_kernel) then
EcBSE(1) = 0.5d0*EcBSE(1)
EcBSE(2) = 1.5d0*EcBSE(2)
end if
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@qsGW@RHF correlation energy (singlet) = ',EcBSE(1),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@qsGW@RHF correlation energy (singlet) = ',EcBSE(1),' au'
@ -339,18 +323,11 @@ subroutine qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doX
if(doACFDT) then if(doACFDT) then
write(*,*) '------------------------------------------------------' write(*,*) '-----------------------------------------------------------'
write(*,*) 'Adiabatic connection version of BSE correlation energy' write(*,*) 'Adiabatic connection version of BSE@qsGW correlation energy'
write(*,*) '------------------------------------------------------' write(*,*) '-----------------------------------------------------------'
write(*,*) write(*,*)
if(doXBS) then
write(*,*) '*** scaled screening version (XBS) ***'
write(*,*)
end if
call RGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcBSE) call RGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcBSE)
write(*,*) write(*,*)
@ -368,10 +345,7 @@ subroutine qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doX
if(doppBSE) then if(doppBSE) then
call RGW_ppBSE(TDA_W, TDA, dBSE, dTDA, singlet, triplet, eta, nOrb, & call RGW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eHF,eGW,EcBSE)
nC, nO, nV, nR, nS, ERI_MO, dipole_int_MO, eHF, eGW, EcBSE)
EcBSE(2) = 3d0*EcBSE(2)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'

27
src/GW/ufBSE.f90
View File

@ -1,4 +1,4 @@
subroutine ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eGW) subroutine ufBSE(nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eGW)
! Unfold BSE@GW equations ! Unfold BSE@GW equations
@ -8,6 +8,7 @@ subroutine ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eGW)
! Input variables ! Input variables
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nOrb
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO
integer,intent(in) :: nV integer,intent(in) :: nV
@ -15,9 +16,9 @@ subroutine ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eGW)
integer,intent(in) :: nS integer,intent(in) :: nS
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF double precision,intent(in) :: ERHF
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nOrb,nOrb,nOrb,nOrb)
double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: eHF(nOrb)
double precision,intent(in) :: eGW(nBas) double precision,intent(in) :: eGW(nOrb)
! Local variables ! Local variables
@ -84,12 +85,12 @@ subroutine ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eGW)
ia = 0 ia = 0
do i=nC+1,nO do i=nC+1,nO
do a=nO+1,nBas-nR do a=nO+1,nOrb-nR
ia = ia + 1 ia = ia + 1
jb = 0 jb = 0
do j=nC+1,nO do j=nC+1,nO
do b=nO+1,nBas-nR do b=nO+1,nOrb-nR
jb = jb + 1 jb = jb + 1
H(ia,jb) = (eGW(a) - eGW(i))*Kronecker_delta(i,j)*Kronecker_delta(a,b) & H(ia,jb) = (eGW(a) - eGW(i))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
@ -107,14 +108,14 @@ subroutine ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eGW)
iajb=0 iajb=0
do i=nC+1,nO do i=nC+1,nO
do a=nO+1,nBas-nR do a=nO+1,nOrb-nR
do j=nC+1,nO do j=nC+1,nO
do b=nO+1,nBas-nR do b=nO+1,nOrb-nR
iajb = iajb + 1 iajb = iajb + 1
kc = 0 kc = 0
do k=nC+1,nO do k=nC+1,nO
do c=nO+1,nBas-nR do c=nO+1,nOrb-nR
kc = kc + 1 kc = kc + 1
tmp = sqrt(2d0)*Kronecker_delta(k,j)*ERI(b,a,c,i) tmp = sqrt(2d0)*Kronecker_delta(k,j)*ERI(b,a,c,i)
@ -139,16 +140,16 @@ subroutine ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eGW)
iajb = 0 iajb = 0
do i=nC+1,nO do i=nC+1,nO
do a=nO+1,nBas-nR do a=nO+1,nOrb-nR
do j=nC+1,nO do j=nC+1,nO
do b=nO+1,nBas-nR do b=nO+1,nOrb-nR
iajb = iajb + 1 iajb = iajb + 1
kcld = 0 kcld = 0
do k=nC+1,nO do k=nC+1,nO
do c=nO+1,nBas-nR do c=nO+1,nOrb-nR
do l=nC+1,nO do l=nC+1,nO
do d=nO+1,nBas-nR do d=nO+1,nOrb-nR
kcld = kcld + 1 kcld = kcld + 1
tmp = ((eHF(a) + eGW(b) - eHF(i) - eGW(j))*Kronecker_delta(i,k)*Kronecker_delta(a,c) & tmp = ((eHF(a) + eGW(b) - eHF(i) - eGW(j))*Kronecker_delta(i,k)*Kronecker_delta(a,c) &

45
src/GW/ufG0W0.f90
View File

@ -1,4 +1,4 @@
subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) subroutine ufG0W0(dotest,TDA_W,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Unfold G0W0 equations ! Unfold G0W0 equations
@ -11,6 +11,7 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
logical,intent(in) :: TDA_W logical,intent(in) :: TDA_W
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nOrb
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO
integer,intent(in) :: nV integer,intent(in) :: nV
@ -18,8 +19,8 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
integer,intent(in) :: nS integer,intent(in) :: nS
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF double precision,intent(in) :: ERHF
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nOrb,nOrb,nOrb,nOrb)
double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: eHF(nOrb)
! Local variables ! Local variables
@ -93,10 +94,10 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Memory allocation ! Memory allocation
allocate(Om(nS),Aph(nS,nS),Bph(nS,nS),XpY(nS,nS),XmY(nS,nS),rho(nBas,nBas,nS)) allocate(Om(nS),Aph(nS,nS),Bph(nS,nS),XpY(nS,nS),XmY(nS,nS),rho(nOrb,nOrb,nS))
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph) call phLR_A(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph)
call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) call phLR_B(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph)
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
@ -106,7 +107,7 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Compute spectral weights ! ! Compute spectral weights !
!--------------------------! !--------------------------!
call RGW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho) call RGW_excitation_density(nOrb,nC,nO,nR,nS,ERI,XpY,rho)
deallocate(Aph,Bph,XpY,XmY) deallocate(Aph,Bph,XpY,XmY)
@ -154,7 +155,7 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
ija = 0 ija = 0
do i=nC+1,nO do i=nC+1,nO
do j=nC+1,nO do j=nC+1,nO
do a=nO+1,nBas-nR do a=nO+1,nOrb-nR
ija = ija + 1 ija = ija + 1
H(1 ,1+ija) = sqrt(2d0)*ERI(p,a,i,j) H(1 ,1+ija) = sqrt(2d0)*ERI(p,a,i,j)
@ -170,8 +171,8 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
iab = 0 iab = 0
do i=nC+1,nO do i=nC+1,nO
do a=nO+1,nBas-nR do a=nO+1,nOrb-nR
do b=nO+1,nBas-nR do b=nO+1,nOrb-nR
iab = iab + 1 iab = iab + 1
H(1 ,1+n2h1p+iab) = sqrt(2d0)*ERI(p,i,b,a) H(1 ,1+n2h1p+iab) = sqrt(2d0)*ERI(p,i,b,a)
@ -188,13 +189,13 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
ija = 0 ija = 0
do i=nC+1,nO do i=nC+1,nO
do j=nC+1,nO do j=nC+1,nO
do a=nO+1,nBas-nR do a=nO+1,nOrb-nR
ija = ija + 1 ija = ija + 1
klc = 0 klc = 0
do k=nC+1,nO do k=nC+1,nO
do l=nC+1,nO do l=nC+1,nO
do c=nO+1,nBas-nR do c=nO+1,nOrb-nR
klc = klc + 1 klc = klc + 1
H(1+ija,1+klc) & H(1+ija,1+klc) &
@ -215,14 +216,14 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
iab = 0 iab = 0
do i=nC+1,nO do i=nC+1,nO
do a=nO+1,nBas-nR do a=nO+1,nOrb-nR
do b=nO+1,nBas-nR do b=nO+1,nOrb-nR
iab = iab + 1 iab = iab + 1
kcd = 0 kcd = 0
do k=nC+1,nO do k=nC+1,nO
do c=nO+1,nBas-nR do c=nO+1,nOrb-nR
do d=nO+1,nBas-nR do d=nO+1,nOrb-nR
kcd = kcd + 1 kcd = kcd + 1
H(1+n2h1p+iab,1+n2h1p+kcd) & H(1+n2h1p+iab,1+n2h1p+kcd) &
@ -304,7 +305,7 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
iab = 0 iab = 0
do ia=1,nS do ia=1,nS
do b=nO+1,nBas-nR do b=nO+1,nOrb-nR
iab = iab + 1 iab = iab + 1
H(1+n2h1p+iab,1+n2h1p+iab) = eHF(b) + Om(ia) H(1+n2h1p+iab,1+n2h1p+iab) = eHF(b) + Om(ia)
@ -318,7 +319,7 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
iab = 0 iab = 0
do ia=1,nS do ia=1,nS
do b=nO+1,nBas-nR do b=nO+1,nOrb-nR
iab = iab + 1 iab = iab + 1
H(1 ,1+n2h1p+iab) = sqrt(2d0)*rho(p,b,ia) H(1 ,1+n2h1p+iab) = sqrt(2d0)*rho(p,b,ia)
@ -409,7 +410,7 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
ija = 0 ija = 0
do i=nC+1,nO do i=nC+1,nO
do j=nC+1,nO do j=nC+1,nO
do a=nO+1,nBas-nR do a=nO+1,nOrb-nR
ija = ija + 1 ija = ija + 1
if(abs(H(1+ija,s)) > cutoff2) & if(abs(H(1+ija,s)) > cutoff2) &
@ -422,8 +423,8 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
iab = 0 iab = 0
do i=nC+1,nO do i=nC+1,nO
do a=nO+1,nBas-nR do a=nO+1,nOrb-nR
do b=nO+1,nBas-nR do b=nO+1,nOrb-nR
iab = iab + 1 iab = iab + 1
if(abs(H(1+n2h1p+iab,s)) > cutoff2) & if(abs(H(1+n2h1p+iab,s)) > cutoff2) &
@ -478,7 +479,7 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
iab = 0 iab = 0
do ia=1,nS do ia=1,nS
do b=nO+1,nBas-nR do b=nO+1,nOrb-nR
iab = iab + 1 iab = iab + 1
if(abs(H(1+n2h1p+iab,s)) > cutoff2) & if(abs(H(1+n2h1p+iab,s)) > cutoff2) &

105
src/GW/ufGW.f90
View File

@ -1,4 +1,4 @@
subroutine ufRGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) subroutine ufRGW(dotest,TDA_W,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Unfold GW equations ! Unfold GW equations
@ -11,6 +11,7 @@ subroutine ufRGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
logical,intent(in) :: TDA_W logical,intent(in) :: TDA_W
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nOrb
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO
integer,intent(in) :: nV integer,intent(in) :: nV
@ -18,8 +19,8 @@ subroutine ufRGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
integer,intent(in) :: nS integer,intent(in) :: nS
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF double precision,intent(in) :: ERHF
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nOrb,nOrb,nOrb,nOrb)
double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: eHF(nOrb)
! Local variables ! Local variables
@ -68,7 +69,7 @@ subroutine ufRGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
n2h1p = nO*nO*nV n2h1p = nO*nO*nV
n2p1h = nV*nV*nO n2p1h = nV*nV*nO
nH = nBas + n2h1p + n2p1h nH = nOrb + n2h1p + n2p1h
! Memory allocation ! Memory allocation
@ -89,14 +90,14 @@ subroutine ufRGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Memory allocation ! Memory allocation
allocate(Om(nS),Aph(nS,nS),Bph(nS,nS),XpY(nS,nS),XmY(nS,nS),rho(nBas,nBas,nS)) allocate(Om(nS),Aph(nS,nS),Bph(nS,nS),XpY(nS,nS),XmY(nS,nS),rho(nOrb,nOrb,nS))
! Spin manifold ! Spin manifold
ispin = 1 ispin = 1
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph) call phLR_A(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph)
call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) call phLR_B(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph)
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
@ -106,7 +107,7 @@ subroutine ufRGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Compute spectral weights ! ! Compute spectral weights !
!--------------------------! !--------------------------!
call RGW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho) call RGW_excitation_density(nOrb,nC,nO,nR,nS,ERI,XpY,rho)
deallocate(Aph,Bph,XpY,XmY) deallocate(Aph,Bph,XpY,XmY)
@ -141,7 +142,7 @@ subroutine ufRGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Block F ! ! Block F !
!---------! !---------!
do p=nC+1,nBas-nR do p=nC+1,nOrb-nR
H(p,p) = eHF(p) H(p,p) = eHF(p)
end do end do
@ -149,16 +150,16 @@ subroutine ufRGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Block V2h1p ! ! Block V2h1p !
!-------------! !-------------!
do p=nC+1,nBas-nR do p=nC+1,nOrb-nR
ija = 0 ija = 0
do i=nC+1,nO do i=nC+1,nO
do j=nC+1,nO do j=nC+1,nO
do a=nO+1,nBas-nR do a=nO+1,nOrb-nR
ija = ija + 1 ija = ija + 1
H(p ,nBas+ija) = sqrt(2d0)*ERI(p,a,i,j) H(p ,nOrb+ija) = sqrt(2d0)*ERI(p,a,i,j)
H(nBas+ija,p ) = sqrt(2d0)*ERI(p,a,i,j) H(nOrb+ija,p ) = sqrt(2d0)*ERI(p,a,i,j)
end do end do
end do end do
@ -170,16 +171,16 @@ subroutine ufRGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Block V2p1h ! ! Block V2p1h !
!-------------! !-------------!
do p=nC+1,nBas-nR do p=nC+1,nOrb-nR
iab = 0 iab = 0
do i=nC+1,nO do i=nC+1,nO
do a=nO+1,nBas-nR do a=nO+1,nOrb-nR
do b=nO+1,nBas-nR do b=nO+1,nOrb-nR
iab = iab + 1 iab = iab + 1
H(p ,nBas+n2h1p+iab) = sqrt(2d0)*ERI(p,i,b,a) H(p ,nOrb+n2h1p+iab) = sqrt(2d0)*ERI(p,i,b,a)
H(nBas+n2h1p+iab,p ) = sqrt(2d0)*ERI(p,i,b,a) H(nOrb+n2h1p+iab,p ) = sqrt(2d0)*ERI(p,i,b,a)
end do end do
end do end do
@ -194,16 +195,16 @@ subroutine ufRGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
ija = 0 ija = 0
do i=nC+1,nO do i=nC+1,nO
do j=nC+1,nO do j=nC+1,nO
do a=nO+1,nBas-nR do a=nO+1,nOrb-nR
ija = ija + 1 ija = ija + 1
klc = 0 klc = 0
do k=nC+1,nO do k=nC+1,nO
do l=nC+1,nO do l=nC+1,nO
do c=nO+1,nBas-nR do c=nO+1,nOrb-nR
klc = klc + 1 klc = klc + 1
H(nBas+ija,nBas+klc) & H(nOrb+ija,nOrb+klc) &
= ((eHF(i) + eHF(j) - eHF(a))*Kronecker_delta(j,l)*Kronecker_delta(a,c) & = ((eHF(i) + eHF(j) - eHF(a))*Kronecker_delta(j,l)*Kronecker_delta(a,c) &
- 2d0*ERI(j,c,a,l))*Kronecker_delta(i,k) - 2d0*ERI(j,c,a,l))*Kronecker_delta(i,k)
@ -221,17 +222,17 @@ subroutine ufRGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
iab = 0 iab = 0
do i=nC+1,nO do i=nC+1,nO
do a=nO+1,nBas-nR do a=nO+1,nOrb-nR
do b=nO+1,nBas-nR do b=nO+1,nOrb-nR
iab = iab + 1 iab = iab + 1
kcd = 0 kcd = 0
do k=nC+1,nO do k=nC+1,nO
do c=nO+1,nBas-nR do c=nO+1,nOrb-nR
do d=nO+1,nBas-nR do d=nO+1,nOrb-nR
kcd = kcd + 1 kcd = kcd + 1
H(nBas+n2h1p+iab,nBas+n2h1p+kcd) & H(nOrb+n2h1p+iab,nOrb+n2h1p+kcd) &
= ((eHF(a) + eHF(b) - eHF(i))*Kronecker_delta(i,k)*Kronecker_delta(a,c) & = ((eHF(a) + eHF(b) - eHF(i))*Kronecker_delta(i,k)*Kronecker_delta(a,c) &
+ 2d0*ERI(a,k,i,c))*Kronecker_delta(b,d) + 2d0*ERI(a,k,i,c))*Kronecker_delta(b,d)
@ -275,7 +276,7 @@ subroutine ufRGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Block F ! ! Block F !
!---------! !---------!
do p=nC+1,nBas-nR do p=nC+1,nOrb-nR
H(p,p) = eHF(p) H(p,p) = eHF(p)
end do end do
@ -283,15 +284,15 @@ subroutine ufRGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Block W2h1p ! ! Block W2h1p !
!-------------! !-------------!
do p=nC+1,nBas-nR do p=nC+1,nOrb-nR
ija = 0 ija = 0
do i=nC+1,nO do i=nC+1,nO
do ja=1,nS do ja=1,nS
ija = ija + 1 ija = ija + 1
H(p ,nBas+ija) = sqrt(2d0)*rho(p,i,ja) H(p ,nOrb+ija) = sqrt(2d0)*rho(p,i,ja)
H(nBas+ija,p ) = sqrt(2d0)*rho(p,i,ja) H(nOrb+ija,p ) = sqrt(2d0)*rho(p,i,ja)
end do end do
end do end do
@ -302,15 +303,15 @@ subroutine ufRGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Block W2p1h ! ! Block W2p1h !
!-------------! !-------------!
do p=nC+1,nBas-nR do p=nC+1,nOrb-nR
iab = 0 iab = 0
do ia=1,nS do ia=1,nS
do b=nO+1,nBas-nR do b=nO+1,nOrb-nR
iab = iab + 1 iab = iab + 1
H(p ,nBas+n2h1p+iab) = sqrt(2d0)*rho(p,b,ia) H(p ,nOrb+n2h1p+iab) = sqrt(2d0)*rho(p,b,ia)
H(nBas+n2h1p+iab,p ) = sqrt(2d0)*rho(p,b,ia) H(nOrb+n2h1p+iab,p ) = sqrt(2d0)*rho(p,b,ia)
end do end do
end do end do
@ -326,7 +327,7 @@ subroutine ufRGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
do ja=1,nS do ja=1,nS
ija = ija + 1 ija = ija + 1
H(nBas+ija,nBas+ija) = eHF(i) - Om(ja) H(nOrb+ija,nOrb+ija) = eHF(i) - Om(ja)
end do end do
end do end do
@ -337,10 +338,10 @@ subroutine ufRGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
iab = 0 iab = 0
do ia=1,nS do ia=1,nS
do b=nO+1,nBas-nR do b=nO+1,nOrb-nR
iab = iab + 1 iab = iab + 1
H(nBas+n2h1p+iab,nBas+n2h1p+iab) = eHF(b) + Om(ia) H(nOrb+n2h1p+iab,nOrb+n2h1p+iab) = eHF(b) + Om(ia)
end do end do
end do end do
@ -375,7 +376,7 @@ subroutine ufRGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
Z(:) = 0d0 Z(:) = 0d0
do s=1,nH do s=1,nH
do p=nC+1,nBas-nR do p=nC+1,nOrb-nR
Z(s) = Z(s) + H(p,s)**2 Z(s) = Z(s) + H(p,s)**2
end do end do
end do end do
@ -425,7 +426,7 @@ subroutine ufRGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6)') & write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6)') &
' (',p,') ',H(p,s),H(p,s)**2 ' (',p,') ',H(p,s),H(p,s)**2
end do end do
do p=nO+1,nBas-nR do p=nO+1,nOrb-nR
if(abs(H(p,s)) > cutoff2) & if(abs(H(p,s)) > cutoff2) &
write(*,'(1X,A16,I3,A7,1X,F15.6,1X,F15.6)') & write(*,'(1X,A16,I3,A7,1X,F15.6,1X,F15.6)') &
' (',p,') ',H(p,s),H(p,s)**2 ' (',p,') ',H(p,s),H(p,s)**2
@ -434,12 +435,12 @@ subroutine ufRGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
ija = 0 ija = 0
do i=nC+1,nO do i=nC+1,nO
do j=nC+1,nO do j=nC+1,nO
do a=nO+1,nBas-nR do a=nO+1,nOrb-nR
ija = ija + 1 ija = ija + 1
if(abs(H(nBas+ija,s)) > cutoff2) & if(abs(H(nOrb+ija,s)) > cutoff2) &
write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6)') & write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6)') &
' (',i,',',j,') -> (',a,') ',H(nBas+ija,s),H(nBas+ija,s)**2 ' (',i,',',j,') -> (',a,') ',H(nOrb+ija,s),H(nOrb+ija,s)**2
end do end do
end do end do
@ -447,13 +448,13 @@ subroutine ufRGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
iab = 0 iab = 0
do i=nC+1,nO do i=nC+1,nO
do a=nO+1,nBas-nR do a=nO+1,nOrb-nR
do b=nO+1,nBas-nR do b=nO+1,nOrb-nR
iab = iab + 1 iab = iab + 1
if(abs(H(nBas+n2h1p+iab,s)) > cutoff2) & if(abs(H(nOrb+n2h1p+iab,s)) > cutoff2) &
write(*,'(1X,A7,I3,A6,I3,A1,I3,A3,1X,F15.6,1X,F15.6)') & write(*,'(1X,A7,I3,A6,I3,A1,I3,A3,1X,F15.6,1X,F15.6)') &
' (',i,') -> (',a,',',b,') ',H(nBas+n2h1p+iab,s),H(nBas+n2h1p+iab,s)**2 ' (',i,') -> (',a,',',b,') ',H(nOrb+n2h1p+iab,s),H(nOrb+n2h1p+iab,s)**2
end do end do
end do end do
@ -487,7 +488,7 @@ subroutine ufRGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6)') & write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6)') &
' (',p,' ) ',H(p,s),H(p,s)**2 ' (',p,' ) ',H(p,s),H(p,s)**2
end do end do
do p=nO+1,nBas-nR do p=nO+1,nOrb-nR
if(abs(H(p,s)) > cutoff2) & if(abs(H(p,s)) > cutoff2) &
write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6)') & write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6)') &
' (',p,' ) ',H(p,s),H(p,s)**2 ' (',p,' ) ',H(p,s),H(p,s)**2
@ -498,21 +499,21 @@ subroutine ufRGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
do ja=1,nS do ja=1,nS
ija = ija + 1 ija = ija + 1
if(abs(H(nBas+ija,s)) > cutoff2) & if(abs(H(nOrb+ija,s)) > cutoff2) &
write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6)') & write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6)') &
' (',i,',',ja,') ',H(nBas+ija,s),H(nBas+ija,s)**2 ' (',i,',',ja,') ',H(nOrb+ija,s),H(nOrb+ija,s)**2
end do end do
end do end do
iab = 0 iab = 0
do ia=1,nS do ia=1,nS
do b=nO+1,nBas-nR do b=nO+1,nOrb-nR
iab = iab + 1 iab = iab + 1
if(abs(H(nBas+n2h1p+iab,s)) > cutoff2) & if(abs(H(nOrb+n2h1p+iab,s)) > cutoff2) &
write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6)') & write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6)') &
' (',ia,',',b,') ',H(nBas+n2h1p+iab,s),H(nBas+n2h1p+iab,s)**2 ' (',ia,',',b,') ',H(nOrb+n2h1p+iab,s),H(nOrb+n2h1p+iab,s)**2
end do end do
end do end do