mirror of
https://github.com/pfloos/quack
synced 2024-06-25 06:32:19 +02:00
dipole and f OK
This commit is contained in:
parent
28d85ed204
commit
c78f891d3c
|
|
@ -9,11 +9,11 @@
|
|||
# CIS* CID CISD
|
||||
F F F
|
||||
# RPA* RPAx* ppRPA
|
||||
F T F
|
||||
F F F
|
||||
# G0F2 evGF2 G0F3 evGF3
|
||||
F F F F
|
||||
# G0W0* evGW* qsGW
|
||||
F F F
|
||||
T F F
|
||||
# G0T0 evGT qsGT
|
||||
F F F
|
||||
# MCMP2
|
||||
|
|
|
|||
|
|
@ -13,6 +13,6 @@
|
|||
# ACFDT: AC Kx XBS
|
||||
F F T
|
||||
# BSE: BSE dBSE dTDA evDyn
|
||||
F T T F
|
||||
T F T F
|
||||
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
|
||||
1000000 100000 10 0.3 10000 1234 T
|
||||
|
|
|
|||
|
|
@ -58,7 +58,9 @@ program QuAcK
|
|||
double precision,allocatable :: Hc(:,:)
|
||||
double precision,allocatable :: H(:,:)
|
||||
double precision,allocatable :: X(:,:)
|
||||
double precision,allocatable :: dipole_int(:,:,:,:)
|
||||
double precision,allocatable :: dipole_int(:,:,:)
|
||||
double precision,allocatable :: dipole_int_aa(:,:,:)
|
||||
double precision,allocatable :: dipole_int_bb(:,:,:)
|
||||
double precision,allocatable :: ERI_AO(:,:,:,:)
|
||||
double precision,allocatable :: ERI_MO(:,:,:,:)
|
||||
integer :: ixyz
|
||||
|
|
@ -233,8 +235,7 @@ program QuAcK
|
|||
! Memory allocation for one- and two-electron integrals
|
||||
|
||||
allocate(cHF(nBas,nBas,nspin),eHF(nBas,nspin),eG0W0(nBas,nspin),eG0T0(nBas,nspin),PHF(nBas,nBas,nspin), &
|
||||
S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas),H(nBas,nBas),X(nBas,nBas), &
|
||||
dipole_int(nBas,nBas,ncart,nspin),ERI_AO(nBas,nBas,nBas,nBas))
|
||||
S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas),H(nBas,nBas),X(nBas,nBas),ERI_AO(nBas,nBas,nBas,nBas))
|
||||
|
||||
! Read integrals
|
||||
|
||||
|
|
@ -341,11 +342,13 @@ program QuAcK
|
|||
|
||||
! Read and transform dipole-related integrals
|
||||
|
||||
call read_dipole_integrals(nBas,dipole_int)
|
||||
allocate(dipole_int_aa(nBas,nBas,ncart),dipole_int_bb(nBas,nBas,ncart))
|
||||
|
||||
call read_dipole_integrals(nBas,dipole_int_aa)
|
||||
call read_dipole_integrals(nBas,dipole_int_bb)
|
||||
do ixyz=1,ncart
|
||||
do ispin=1,nspin
|
||||
call AOtoMO_transform(nBas,cHF(:,:,ispin),dipole_int(:,:,ixyz,ispin))
|
||||
end do
|
||||
call AOtoMO_transform(nBas,cHF(:,:,1),dipole_int_aa(:,:,ixyz))
|
||||
call AOtoMO_transform(nBas,cHF(:,:,2),dipole_int_bb(:,:,ixyz))
|
||||
end do
|
||||
|
||||
! Memory allocation
|
||||
|
|
@ -399,10 +402,10 @@ program QuAcK
|
|||
|
||||
! Read and transform dipole-related integrals
|
||||
|
||||
ispin = 1
|
||||
allocate(dipole_int(nBas,nBas,ncart))
|
||||
call read_dipole_integrals(nBas,dipole_int)
|
||||
do ixyz=1,ncart
|
||||
call AOtoMO_transform(nBas,cHF,dipole_int(:,:,ixyz,ispin))
|
||||
call AOtoMO_transform(nBas,cHF,dipole_int(:,:,ixyz))
|
||||
end do
|
||||
|
||||
! 4-index transform
|
||||
|
|
@ -696,7 +699,7 @@ program QuAcK
|
|||
if(unrestricted) then
|
||||
|
||||
call URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
|
||||
ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ERI_MO_abab,dipole_int,eHF)
|
||||
ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ERI_MO_abab,dipole_int_aa,dipole_int_bb,eHF)
|
||||
|
||||
else
|
||||
|
||||
|
|
@ -822,9 +825,9 @@ program QuAcK
|
|||
call cpu_time(start_G0W0)
|
||||
if(unrestricted) then
|
||||
|
||||
call UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn, &
|
||||
spin_conserved,spin_flip,linGW,eta_GW,nBas,nC,nO,nV,nR,nS, &
|
||||
ENuc,EUHF,Hc,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ERI_MO_abab,dipole_int,PHF,cHF,eHF,eG0W0)
|
||||
call UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip, &
|
||||
linGW,eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,Hc,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ERI_MO_abab, &
|
||||
dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,eG0W0)
|
||||
else
|
||||
|
||||
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
|
||||
|
|
@ -849,9 +852,10 @@ program QuAcK
|
|||
call cpu_time(start_evGW)
|
||||
if(unrestricted) then
|
||||
|
||||
call evUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
|
||||
G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GW,nBas,nC,nO,nV,nR,nS,ENuc, &
|
||||
ERHF,Hc,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ERI_MO_abab,dipole_int,PHF,cHF,eHF,eG0W0)
|
||||
call evUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
|
||||
G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GW,nBas,nC,nO,nV,nR,nS,ENuc, &
|
||||
EUHF,Hc,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ERI_MO_abab,dipole_int_aa,dipole_int_bb, &
|
||||
PHF,cHF,eHF,eG0W0)
|
||||
|
||||
else
|
||||
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn, &
|
||||
spin_conserved,spin_flip,linearize,eta,nBas,nC,nO,nV,nR,nS, &
|
||||
ENuc,EUHF,Hc,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,dipole_int,PHF,cHF,eHF,eGW)
|
||||
subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip, &
|
||||
linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,Hc,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab, &
|
||||
dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,eGW)
|
||||
|
||||
! Perform unrestricted G0W0 calculation
|
||||
|
||||
|
|
@ -41,7 +41,8 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev
|
|||
double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ERI_abab(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int(nBas,nBas,ncart,nspin)
|
||||
double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart)
|
||||
|
||||
! Local variables
|
||||
|
||||
|
|
@ -181,7 +182,7 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev
|
|||
if(BSE) then
|
||||
|
||||
call unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,eHF,eGW,EcBSE)
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,dipole_int_aa,dipole_int_bb,eHF,eGW,EcBSE)
|
||||
|
||||
! if(exchange_kernel) then
|
||||
!
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,dipole_int,e)
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,dipole_int_aa,dipole_int_bb,e)
|
||||
|
||||
! Perform random phase approximation calculation with exchange (aka TDHF) in the unrestricted formalism
|
||||
|
||||
|
|
@ -28,7 +28,8 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
|
|||
double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ERI_abab(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int(nBas,nBas,ncart,nspin)
|
||||
double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart)
|
||||
|
||||
! Local variables
|
||||
|
||||
|
|
@ -78,7 +79,8 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
|
|||
call unrestricted_linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,e, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,Omega_sc,rho_sc,EcRPAx(ispin),Omega_sc,XpY_sc,XmY_sc)
|
||||
call print_excitation('URPAx ',5,nS_sc,Omega_sc)
|
||||
call print_unrestricted_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,nS_sc,dipole_int,Omega_sc,XpY_sc,XmY_sc)
|
||||
call print_unrestricted_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, &
|
||||
Omega_sc,XpY_sc,XmY_sc)
|
||||
|
||||
deallocate(Omega_sc,XpY_sc,XmY_sc)
|
||||
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
subroutine UdRPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,dipole_int,e)
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,dipole_int_aa,dipole_int_bb,e)
|
||||
|
||||
! Perform random phase approximation calculation with exchange (aka TDHF) in the unrestricted formalism
|
||||
|
||||
|
|
@ -28,7 +28,8 @@ subroutine UdRPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
|
|||
double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ERI_abab(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int(nBas,nBas,ncart,nspin)
|
||||
double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart)
|
||||
|
||||
! Local variables
|
||||
|
||||
|
|
@ -78,7 +79,8 @@ subroutine UdRPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
|
|||
call unrestricted_linear_response(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,e, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,Omega_sc,rho_sc,EcRPA(ispin),Omega_sc,XpY_sc,XmY_sc)
|
||||
call print_excitation('URPA ',5,nS_sc,Omega_sc)
|
||||
! call print_transition_vectors(nBas,nC,nO,nV,nR,nS,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
call print_unrestricted_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, &
|
||||
Omega_sc,XpY_sc,XmY_sc)
|
||||
|
||||
|
||||
endif
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
|
||||
G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS,ENuc, &
|
||||
ERHF,Hc,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,dipole_int,PHF,cHF,eHF,eG0W0)
|
||||
ERHF,Hc,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,eG0W0)
|
||||
|
||||
! Perform self-consistent eigenvalue-only GW calculation
|
||||
|
||||
|
|
@ -46,7 +46,8 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
|
|||
double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ERI_abab(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int(nBas,nBas,ncart,nspin)
|
||||
double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart)
|
||||
|
||||
! Local variables
|
||||
|
||||
|
|
@ -255,7 +256,7 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
|
|||
if(BSE) then
|
||||
|
||||
call unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,eGW,eGW,EcBSE)
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,dipole_int_aa,dipole_int_bb,eGW,eGW,EcBSE)
|
||||
|
||||
! if(exchange_kernel) then
|
||||
|
||||
|
|
|
|||
|
|
@ -21,6 +21,7 @@ subroutine print_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nS,dipole_int,
|
|||
|
||||
! Local variables
|
||||
|
||||
logical :: debug = .false.
|
||||
integer :: ia,jb,i,j,a,b
|
||||
integer :: ixyz
|
||||
integer,parameter :: maxS = 10
|
||||
|
|
@ -54,21 +55,25 @@ subroutine print_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nS,dipole_int,
|
|||
end do
|
||||
f(:,:) = sqrt(2d0)*f(:,:)
|
||||
|
||||
write(*,*) '------------------------'
|
||||
write(*,*) ' Dipole moments (X Y Z) '
|
||||
write(*,*) '------------------------'
|
||||
call matout(nS,ncart,f)
|
||||
write(*,*)
|
||||
|
||||
do ia=1,nS
|
||||
os(ia) = 2d0/3d0*Omega(ia)*sum(f(ia,:)**2)
|
||||
end do
|
||||
|
||||
write(*,*) '----------------------'
|
||||
write(*,*) ' Oscillator strengths '
|
||||
write(*,*) '----------------------'
|
||||
call matout(nS,1,os)
|
||||
write(*,*)
|
||||
if(debug) then
|
||||
|
||||
write(*,*) '------------------------'
|
||||
write(*,*) ' Dipole moments (X Y Z) '
|
||||
write(*,*) '------------------------'
|
||||
call matout(nS,ncart,f)
|
||||
write(*,*)
|
||||
|
||||
do ia=1,nS
|
||||
os(ia) = 2d0/3d0*Omega(ia)*sum(f(ia,:)**2)
|
||||
end do
|
||||
|
||||
write(*,*) '----------------------'
|
||||
write(*,*) ' Oscillator strengths '
|
||||
write(*,*) '----------------------'
|
||||
call matout(nS,1,os)
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
end if
|
||||
|
||||
|
|
|
|||
|
|
@ -1,4 +1,5 @@
|
|||
subroutine print_unrestricted_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nS,nSt,dipole_int,Omega,XpY,XmY)
|
||||
subroutine print_unrestricted_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipole_int_aa,dipole_int_bb, &
|
||||
Omega,XpY,XmY)
|
||||
|
||||
! Print transition vectors for linear response calculation
|
||||
|
||||
|
|
@ -14,14 +15,18 @@ subroutine print_unrestricted_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,n
|
|||
integer,intent(in) :: nV(nspin)
|
||||
integer,intent(in) :: nR(nspin)
|
||||
integer,intent(in) :: nS(nspin)
|
||||
integer,intent(in) :: nSa
|
||||
integer,intent(in) :: nSb
|
||||
integer,intent(in) :: nSt
|
||||
double precision :: dipole_int(nBas,nBas,ncart,nspin)
|
||||
double precision :: dipole_int_aa(nBas,nBas,ncart)
|
||||
double precision :: dipole_int_bb(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: Omega(nSt)
|
||||
double precision,intent(in) :: XpY(nSt,nSt)
|
||||
double precision,intent(in) :: XmY(nSt,nSt)
|
||||
|
||||
! Local variables
|
||||
|
||||
logical :: debug = .false.
|
||||
integer :: ia,jb,i,j,a,b
|
||||
integer :: ixyz
|
||||
integer :: ispin
|
||||
|
|
@ -43,35 +48,47 @@ subroutine print_unrestricted_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,n
|
|||
f(:,:) = 0d0
|
||||
if(spin_allowed) then
|
||||
|
||||
do ispin=1,nspin
|
||||
do ia=1,nSt
|
||||
do ixyz=1,ncart
|
||||
jb = 0
|
||||
do j=nC(ispin)+1,nO(ispin)
|
||||
do b=nO(ispin)+1,nBas-nR(ispin)
|
||||
jb = jb + 1
|
||||
f(ia,ixyz) = f(ia,ixyz) + dipole_int(j,b,ixyz,ispin)*XpY(ia,jb)
|
||||
end do
|
||||
do ia=1,nSt
|
||||
do ixyz=1,ncart
|
||||
|
||||
jb = 0
|
||||
do j=nC(1)+1,nO(1)
|
||||
do b=nO(1)+1,nBas-nR(1)
|
||||
jb = jb + 1
|
||||
f(ia,ixyz) = f(ia,ixyz) + dipole_int_aa(j,b,ixyz)*XpY(ia,jb)
|
||||
end do
|
||||
end do
|
||||
|
||||
jb = 0
|
||||
do j=nC(2)+1,nO(2)
|
||||
do b=nO(2)+1,nBas-nR(2)
|
||||
jb = jb + 1
|
||||
f(ia,ixyz) = f(ia,ixyz) + dipole_int_bb(j,b,ixyz)*XpY(ia,nSa+jb)
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
write(*,*) '----------------'
|
||||
write(*,*) ' Dipole moments '
|
||||
write(*,*) '----------------'
|
||||
call matout(nSt,ncart,f(:,:))
|
||||
write(*,*)
|
||||
|
||||
do ia=1,nSt
|
||||
os(ia) = 2d0/3d0*Omega(ia)*sum(f(ia,:)**2)
|
||||
end do
|
||||
|
||||
write(*,*) '----------------------'
|
||||
write(*,*) ' Oscillator strengths '
|
||||
write(*,*) '----------------------'
|
||||
call matout(nSt,1,os(:))
|
||||
write(*,*)
|
||||
if(debug) then
|
||||
|
||||
write(*,*) '----------------'
|
||||
write(*,*) ' Dipole moments '
|
||||
write(*,*) '----------------'
|
||||
call matout(nSt,ncart,f(:,:))
|
||||
write(*,*)
|
||||
|
||||
do ia=1,nSt
|
||||
os(ia) = 2d0/3d0*Omega(ia)*sum(f(ia,:)**2)
|
||||
end do
|
||||
|
||||
write(*,*) '----------------------'
|
||||
write(*,*) ' Oscillator strengths '
|
||||
write(*,*) '----------------------'
|
||||
call matout(nSt,1,os(:))
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
end if
|
||||
|
||||
|
|
@ -92,7 +109,7 @@ subroutine print_unrestricted_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,n
|
|||
do j=nC(1)+1,nO(1)
|
||||
do b=nO(1)+1,nBas-nR(1)
|
||||
jb = jb + 1
|
||||
if(abs(X(jb)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') j,' -> ',b,' = ',X(jb)/sqrt(2d0)
|
||||
if(abs(X(jb)) > thres_vec) write(*,'(I3,A5,I3,A4,F10.6)') j,'A -> ',b,'A = ',X(jb)/sqrt(2d0)
|
||||
end do
|
||||
end do
|
||||
|
||||
|
|
@ -100,10 +117,9 @@ subroutine print_unrestricted_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,n
|
|||
do j=nC(1)+1,nO(1)
|
||||
do b=nO(1)+1,nBas-nR(1)
|
||||
jb = jb + 1
|
||||
if(abs(Y(jb)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') j,' <- ',b,' = ',Y(jb)/sqrt(2d0)
|
||||
if(abs(Y(jb)) > thres_vec) write(*,'(I3,A5,I3,A4,F10.6)') j,'A <- ',b,'A = ',Y(jb)/sqrt(2d0)
|
||||
end do
|
||||
end do
|
||||
write(*,*)
|
||||
|
||||
! Spin-down transitions
|
||||
|
||||
|
|
@ -111,7 +127,7 @@ subroutine print_unrestricted_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,n
|
|||
do j=nC(2)+1,nO(2)
|
||||
do b=nO(2)+1,nBas-nR(2)
|
||||
jb = jb + 1
|
||||
if(abs(X(jb)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') j,' -> ',b,' = ',X(jb)/sqrt(2d0)
|
||||
if(abs(X(jb)) > thres_vec) write(*,'(I3,A5,I3,A4,F10.6)') j,'B -> ',b,'B = ',X(jb)/sqrt(2d0)
|
||||
end do
|
||||
end do
|
||||
|
||||
|
|
@ -119,7 +135,7 @@ subroutine print_unrestricted_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,n
|
|||
do j=nC(2)+1,nO(2)
|
||||
do b=nO(2)+1,nBas-nR(2)
|
||||
jb = jb + 1
|
||||
if(abs(Y(jb)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') j,' <- ',b,' = ',Y(jb)/sqrt(2d0)
|
||||
if(abs(Y(jb)) > thres_vec) write(*,'(I3,A5,I3,A4,F10.6)') j,'B <- ',b,'B = ',Y(jb)/sqrt(2d0)
|
||||
end do
|
||||
end do
|
||||
write(*,*)
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab, &
|
||||
eW,eGW,EcBSE)
|
||||
dipole_int_aa,dipole_int_bb,eW,eGW,EcBSE)
|
||||
|
||||
! Compute the Bethe-Salpeter excitation energies
|
||||
|
||||
|
|
@ -30,7 +30,8 @@ subroutine unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,
|
|||
double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ERI_abab(nBas,nBas,nBas,nBas)
|
||||
|
||||
double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart)
|
||||
|
||||
! Local variables
|
||||
|
||||
|
|
@ -96,8 +97,9 @@ subroutine unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,
|
|||
call unrestricted_linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
|
||||
eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,OmRPA,rho_RPA,EcBSE(ispin), &
|
||||
OmBSE_sc,XpY_BSE_sc,XmY_BSE_sc)
|
||||
|
||||
call print_excitation('BSE@UG0W0',5,nS_sc,OmBSE_sc)
|
||||
call print_unrestricted_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, &
|
||||
OmBSE_sc,XpY_BSE_sc,XmY_BSE_sc)
|
||||
|
||||
!-------------------------------------------------
|
||||
! Compute the dynamical screening at the BSE level
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user