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corrected bug in spin flip

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This commit is contained in:
Pierre-Francois Loos 2020-09-30 15:02:48 +02:00
parent 680f4cb0e2
commit ac66ae8ea2
9 changed files with 19 additions and 61 deletions
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2
examples/molecule.Be
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@ -1,4 +1,4 @@
# nAt nEla nElb nCore nRyd
1 2 2 0 0
1 3 1 0 0
# Znuc x y z
Be 0.0 0.0 0.0

4
input/methods
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@ -7,9 +7,9 @@
# drCCD rCCD lCCD pCCD
F F F F
# CIS* CID CISD
F F F
T F F
# RPA* RPAx* ppRPA
F T F
F F F
# G0F2 evGF2 G0F3 evGF3
F F F F
# G0W0* evGW* qsGW

12
src/CI/UCIS.f90
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@ -1,4 +1,5 @@
subroutine UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,dipole_int,eHF)
subroutine UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab, &
dipole_int_aa,dipole_int_bb,eHF)
! Perform configuration interaction single calculation`
@ -20,7 +21,8 @@ subroutine UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,E
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,nspin)
double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart,nspin)
! Local variables
@ -102,10 +104,10 @@ subroutine UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,E
nS_sf = nS_ab + nS_ba
allocate(A_sf(nS_sf,nS_sf),Omega_sf(nS_sf))
call unrestricted_linear_response_A_matrix(ispin,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sf,lambda,eHF, &
call unrestricted_linear_response_A_matrix(ispin,.false.,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,lambda,eHF, &
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,A_sf)
if(dump_matrix) then
print*,'CIS matrix (spin-conserved transitions)'
call matout(nS_sf,nS_sf,A_sf)

2
src/MBPT/unrestricted_Bethe_Salpeter.f90
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@ -142,7 +142,7 @@ subroutine unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,
!-------------------------------------------------
if(dBSE) &
call unrestricted_Bethe_Salpeter_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sf,nS_sc, &
call unrestricted_Bethe_Salpeter_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,nS_sc, &
eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,dipole_int_aa,dipole_int_bb, &
OmRPA,rho_RPA,OmBSE_sf,XpY_BSE_sf,XmY_BSE_sf)

4
src/QuAcK/QuAcK.f90
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@ -617,7 +617,7 @@ program QuAcK
if(unrestricted) then
call UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_MO_aaaa,ERI_MO_aabb, &
ERI_MO_bbbb,ERI_MO_abab,dipole_int,eHF)
ERI_MO_bbbb,ERI_MO_abab,dipole_int_aa,dipole_int_bb,eHF)
else
@ -674,7 +674,7 @@ program QuAcK
if(unrestricted) then
call UdRPA(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

2
src/RPA/URPAx.f90
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@ -108,7 +108,7 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
allocate(Omega_sf(nS_sf),XpY_sf(nS_sf,nS_sf),XmY_sf(nS_sf,nS_sf))
call unrestricted_linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sf,nS_sf,1d0,e, &
call unrestricted_linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sf,1d0,e, &
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,Omega_sf,rho_sf,EcRPAx(ispin),Omega_sf,XpY_sf,XmY_sf)
call print_excitation('URPAx ',6,nS_sf,Omega_sf)
call print_unrestricted_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, &

6
src/RPA/UdRPA.f90
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@ -106,11 +106,11 @@ subroutine UdRPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
allocate(Omega_sf(nS_sf),XpY_sf(nS_sf,nS_sf),XmY_sf(nS_sf,nS_sf))
call unrestricted_linear_response(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sf,nS_sf,1d0,e, &
call unrestricted_linear_response(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sf,1d0,e, &
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,Omega_sf,rho_sf,EcRPA(ispin),Omega_sf,XpY_sf,XmY_sf)
call print_excitation('URPA ',6,nS_sf,Omega_sf)
! call print_transition_vectors(nBas,nC,nO,nV,nR,nS,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call print_unrestricted_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, &
Omega_sf,XpY_sf,XmY_sf)
endif

45
src/RPA/print_excitation.f90
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@ -1,45 +0,0 @@
subroutine print_excitation(method,ispin,nS,Omega)
! Print excitation energies for a given spin manifold
implicit none
include 'parameters.h'
! Input variables
character*12,intent(in) :: method
integer,intent(in) :: ispin,nS
double precision,intent(in) :: Omega(nS)
! Local variables
character*14 :: spin_manifold
integer,parameter :: maxS = 32
integer :: ia
if(ispin == 1) spin_manifold = 'singlet'
if(ispin == 2) spin_manifold = 'triplet'
if(ispin == 3) spin_manifold = 'alpha-beta'
if(ispin == 4) spin_manifold = 'alpha-alpha'
if(ispin == 5) spin_manifold = 'spin-conserved'
if(ispin == 6) spin_manifold = 'spin-flip'
write(*,*)
write(*,*)'-------------------------------------------------------------'
write(*,'(1X,A14,A14,A14,A9)') method,' calculation: ',spin_manifold,' manifold'
write(*,*)'-------------------------------------------------------------'
write(*,'(1X,A1,1X,A5,1X,A1,1X,A23,1X,A1,1X,A23,1X,A1,1X)') &
'|','State','|',' Excitation energy (au) ','|',' Excitation energy (eV) ','|'
write(*,*)'-------------------------------------------------------------'
do ia=1,min(nS,maxS)
write(*,'(1X,A1,1X,I5,1X,A1,1X,F23.6,1X,A1,1X,F23.6,1X,A1,1X)') &
'|',ia,'|',Omega(ia),'|',Omega(ia)*HaToeV,'|'
enddo
write(*,*)'-------------------------------------------------------------'
write(*,*)
end subroutine print_excitation

3
src/RPA/unrestricted_linear_response_A_matrix.f90
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@ -162,7 +162,8 @@ subroutine unrestricted_linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nSa
jb = jb + 1
A_lr(nSa+ia,nSa+jb) = (e(a,1) - e(i,2))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
- (1d0 - delta_dRPA)*lambda*ERI_abab(b,j,i,a)
- (1d0 - delta_dRPA)*lambda*ERI_abab(j,a,i,b)
! print*,'ia,jb,A(ia,jb) = ',i,a,j,b,ia,jb,A_lr(ia,jb)
end do
end do