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fix bug in UG0W0

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This commit is contained in:
Pierre-Francois Loos 2023-10-23 21:36:07 +02:00
parent 120377f611
commit 83e5c9b07c
10 changed files with 26 additions and 20 deletions
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6
input/methods
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@ -1,5 +1,5 @@
# RHF UHF ROHF RMOM UMOM KS # RHF UHF ROHF RMOM UMOM KS
T F F F F F F T F F F F
# MP2* MP3 # MP2* MP3
F F F F
# CCD pCCD DCD CCSD CCSD(T) # CCD pCCD DCD CCSD CCSD(T)
@ -13,7 +13,7 @@
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F F F F F F
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW # G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
F F F F F F T F F F F F
# G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh # G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh
T F F F F F F F F F F F
# * unrestricted version available # * unrestricted version available

2
input/options
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@ -9,7 +9,7 @@
# GF: maxSCF thresh DIIS n_diis lin eta renorm reg # GF: maxSCF thresh DIIS n_diis lin eta renorm reg
256 0.00001 T 5 F 0.0 0 F 256 0.00001 T 5 F 0.0 0 F
# GW: maxSCF thresh DIIS n_diis lin eta TDA_W reg # GW: maxSCF thresh DIIS n_diis lin eta TDA_W reg
256 0.00001 T 5 F 0.0 F F 256 0.00001 T 5 T 0.00367493 F F
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg # GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
256 0.00001 T 5 F 0.0 F F 256 0.00001 T 5 F 0.0 F F
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS

2
src/GT/G0T0pp.f90
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@ -66,7 +66,7 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
write(*,*) write(*,*)
write(*,*)'************************************************' write(*,*)'************************************************'
write(*,*)'| One-shot G0T0pp calculation |' write(*,*)'| One-shot G0T0pp calculation |'
write(*,*)'************************************************' write(*,*)'************************************************'
write(*,*) write(*,*)

2
src/GT/GTeh_plot_self_energy.f90
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@ -33,7 +33,7 @@ subroutine GTeh_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eGT,Om,rhoL,rhoR)
! Broadening parameter ! Broadening parameter
eta = 0.1d0 eta = 0.01d0
! Construct grid ! Construct grid

2
src/GT/GTpp_plot_self_energy.f90
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@ -37,7 +37,7 @@ subroutine GTpp_plot_self_energy(nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,eGT,Om
! Broadening parameter ! Broadening parameter
eta = 0.1d0 eta = 0.01d0
! Construct grid ! Construct grid

2
src/GW/G0W0.f90
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@ -144,7 +144,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dT
end if end if
call GW_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eHF,Om,rho) ! call GW_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eHF,Om,rho)
! Compute the RPA correlation energy ! Compute the RPA correlation energy

2
src/GW/GW_plot_self_energy.f90
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@ -32,7 +32,7 @@ subroutine GW_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
! Broadening parameter ! Broadening parameter
eta = 0.1d0 eta = 0.01d0
! Construct grid ! Construct grid

8
src/GW/UG0W0.f90
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@ -44,6 +44,7 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
! Local variables ! Local variables
logical :: print_W = .true. logical :: print_W = .true.
logical :: dRPA
integer :: is integer :: is
integer :: ispin integer :: ispin
double precision :: EcRPA double precision :: EcRPA
@ -76,6 +77,7 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
! Initialization ! Initialization
EcRPA = 0d0 EcRPA = 0d0
dRPA = .true.
! TDA for W ! TDA for W
@ -104,11 +106,11 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
! Compute screening ! ! Compute screening !
!-------------------! !-------------------!
! Spin-conserving transition ! Spin-conserving transitions
ispin = 1 ispin = 1
call phULR(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, & call phULR(ispin,dRPA,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
eHF,ERI_aaaa,ERI_aabb,ERI_bbbb,Om,rho,EcRPA,Om,XpY,XmY) eHF,ERI_aaaa,ERI_aabb,ERI_bbbb,Om,rho,EcRPA,Om,XpY,XmY)
if(print_W) call print_excitation_energies('phRPA@UHF',5,nS_sc,Om) if(print_W) call print_excitation_energies('phRPA@UHF',5,nS_sc,Om)
@ -157,7 +159,7 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
! Compute RPA correlation energy ! Compute RPA correlation energy
call phULR(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, & call phULR(ispin,dRPA,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,Om,rho,EcRPA,Om,XpY,XmY) eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,Om,rho,EcRPA,Om,XpY,XmY)
! Dump results ! Dump results

2
src/GW/UGW_excitation_density.f90
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@ -81,7 +81,7 @@ subroutine UGW_excitation_density(nBas,nC,nO,nR,nSa,nSb,nSt,ERI_aaaa,ERI_aabb,ER
do b=nO(1)+1,nBas-nR(1) do b=nO(1)+1,nBas-nR(1)
jb = jb + 1 jb = jb + 1
rho(p,q,ia,2) = rho(p,q,ia,2) + ERI_aabb(j,p,b,q)*XpY(ia,jb) rho(p,q,ia,2) = rho(p,q,ia,2) + ERI_aabb(p,j,q,b)*XpY(ia,jb)
enddo enddo
enddo enddo

18
src/LR/phLR_oscillator_strength.f90
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@ -21,7 +21,7 @@ subroutine phLR_oscillator_strength(nBas,nC,nO,nV,nR,nS,maxS,dipole_int,Om,XpY,X
! Local variables ! Local variables
integer :: ia,jb,i,j,a,b integer :: m,jb,i,j,a,b
integer :: ixyz integer :: ixyz
double precision,allocatable :: f(:,:) double precision,allocatable :: f(:,:)
@ -40,21 +40,21 @@ subroutine phLR_oscillator_strength(nBas,nC,nO,nV,nR,nS,maxS,dipole_int,Om,XpY,X
! Compute dipole moments and oscillator strengths ! Compute dipole moments and oscillator strengths
do ia=1,maxS do m=1,maxS
do ixyz=1,ncart do ixyz=1,ncart
jb = 0 jb = 0
do j=nC+1,nO do j=nC+1,nO
do b=nO+1,nBas-nR do b=nO+1,nBas-nR
jb = jb + 1 jb = jb + 1
f(ia,ixyz) = f(ia,ixyz) + dipole_int(j,b,ixyz)*XpY(ia,jb) f(m,ixyz) = f(m,ixyz) + dipole_int(j,b,ixyz)*XpY(m,jb)
end do end do
end do end do
end do end do
end do end do
f(:,:) = sqrt(2d0)*f(:,:) f(:,:) = sqrt(2d0)*f(:,:)
do ia=1,maxS do m=1,maxS
os(ia) = 2d0/3d0*Om(ia)*sum(f(ia,:)**2) os(m) = 2d0/3d0*Om(m)*sum(f(m,:)**2)
end do end do
write(*,*) '---------------------------------------------------------------' write(*,*) '---------------------------------------------------------------'
@ -62,10 +62,14 @@ subroutine phLR_oscillator_strength(nBas,nC,nO,nV,nR,nS,maxS,dipole_int,Om,XpY,X
write(*,*) '---------------------------------------------------------------' write(*,*) '---------------------------------------------------------------'
write(*,'(A3,5A12)') '#','X','Y','Z','dip. str.','osc. str.' write(*,'(A3,5A12)') '#','X','Y','Z','dip. str.','osc. str.'
write(*,*) '---------------------------------------------------------------' write(*,*) '---------------------------------------------------------------'
do ia=1,maxS do m=1,maxS
write(*,'(I3,5F12.6)') ia,(f(ia,ixyz),ixyz=1,ncart),sum(f(ia,:)**2),os(ia) write(*,'(I3,5F12.6)') m,(f(m,ixyz),ixyz=1,ncart),sum(f(m,:)**2),os(m)
end do end do
write(*,*) '---------------------------------------------------------------' write(*,*) '---------------------------------------------------------------'
write(*,*) write(*,*)
! do m=1,maxS
! write(*,'(I3,3F12.6)') m,Om(m),os(m)
! end do
end subroutine end subroutine