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https://github.com/pfloos/quack
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fix bug in UG0W0
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parent
120377f611
commit
83e5c9b07c
@ -1,5 +1,5 @@
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# RHF UHF ROHF RMOM UMOM KS
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# RHF UHF ROHF RMOM UMOM KS
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T F F F F F
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F T F F F F
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# MP2* MP3
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# MP2* MP3
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F F
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F F
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# CCD pCCD DCD CCSD CCSD(T)
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# CCD pCCD DCD CCSD CCSD(T)
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@ -13,7 +13,7 @@
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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F F F F F
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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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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# G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh
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T F F F F F
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F F F F F F
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# * unrestricted version available
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# * unrestricted version available
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@ -9,7 +9,7 @@
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# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
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# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
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256 0.00001 T 5 F 0.0 0 F
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256 0.00001 T 5 F 0.0 0 F
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# GW: maxSCF thresh DIIS n_diis lin eta TDA_W reg
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# GW: maxSCF thresh DIIS n_diis lin eta TDA_W reg
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256 0.00001 T 5 F 0.0 F F
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256 0.00001 T 5 T 0.00367493 F F
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# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
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# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
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256 0.00001 T 5 F 0.0 F F
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256 0.00001 T 5 F 0.0 F F
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# ACFDT: AC Kx XBS
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# ACFDT: AC Kx XBS
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@ -66,7 +66,7 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
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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(*,*)'| One-shot G0T0pp calculation |'
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write(*,*)'| One-shot G0T0pp calculation |'
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write(*,*)'************************************************'
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write(*,*)'************************************************'
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write(*,*)
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write(*,*)
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@ -33,7 +33,7 @@ subroutine GTeh_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eGT,Om,rhoL,rhoR)
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! Broadening parameter
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! Broadening parameter
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eta = 0.1d0
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eta = 0.01d0
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! Construct grid
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! Construct grid
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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
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! Broadening parameter
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! Broadening parameter
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eta = 0.1d0
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eta = 0.01d0
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! Construct grid
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! Construct grid
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@ -144,7 +144,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dT
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end if
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end if
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call GW_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eHF,Om,rho)
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! call GW_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eHF,Om,rho)
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! Compute the RPA correlation energy
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! Compute the RPA correlation energy
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@ -32,7 +32,7 @@ subroutine GW_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
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! Broadening parameter
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! Broadening parameter
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eta = 0.1d0
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eta = 0.01d0
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! Construct grid
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! Construct grid
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@ -44,6 +44,7 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
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! Local variables
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! Local variables
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logical :: print_W = .true.
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logical :: print_W = .true.
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logical :: dRPA
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integer :: is
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integer :: is
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integer :: ispin
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integer :: ispin
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double precision :: EcRPA
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double precision :: EcRPA
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@ -76,6 +77,7 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
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! Initialization
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! Initialization
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EcRPA = 0d0
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EcRPA = 0d0
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dRPA = .true.
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! TDA for W
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! TDA for W
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@ -104,11 +106,11 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
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! Compute screening !
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! Compute screening !
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!-------------------!
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!-------------------!
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! Spin-conserving transition
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! Spin-conserving transitions
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ispin = 1
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ispin = 1
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call phULR(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
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call phULR(ispin,dRPA,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
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eHF,ERI_aaaa,ERI_aabb,ERI_bbbb,Om,rho,EcRPA,Om,XpY,XmY)
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eHF,ERI_aaaa,ERI_aabb,ERI_bbbb,Om,rho,EcRPA,Om,XpY,XmY)
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if(print_W) call print_excitation_energies('phRPA@UHF',5,nS_sc,Om)
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if(print_W) call print_excitation_energies('phRPA@UHF',5,nS_sc,Om)
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@ -157,7 +159,7 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
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! Compute RPA correlation energy
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! Compute RPA correlation energy
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call phULR(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
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call phULR(ispin,dRPA,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
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eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,Om,rho,EcRPA,Om,XpY,XmY)
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eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,Om,rho,EcRPA,Om,XpY,XmY)
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! Dump results
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! Dump results
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@ -81,7 +81,7 @@ subroutine UGW_excitation_density(nBas,nC,nO,nR,nSa,nSb,nSt,ERI_aaaa,ERI_aabb,ER
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do b=nO(1)+1,nBas-nR(1)
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do b=nO(1)+1,nBas-nR(1)
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jb = jb + 1
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jb = jb + 1
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rho(p,q,ia,2) = rho(p,q,ia,2) + ERI_aabb(j,p,b,q)*XpY(ia,jb)
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rho(p,q,ia,2) = rho(p,q,ia,2) + ERI_aabb(p,j,q,b)*XpY(ia,jb)
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enddo
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enddo
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enddo
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enddo
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@ -21,7 +21,7 @@ subroutine phLR_oscillator_strength(nBas,nC,nO,nV,nR,nS,maxS,dipole_int,Om,XpY,X
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! Local variables
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! Local variables
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integer :: ia,jb,i,j,a,b
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integer :: m,jb,i,j,a,b
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integer :: ixyz
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integer :: ixyz
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double precision,allocatable :: f(:,:)
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double precision,allocatable :: f(:,:)
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@ -40,21 +40,21 @@ subroutine phLR_oscillator_strength(nBas,nC,nO,nV,nR,nS,maxS,dipole_int,Om,XpY,X
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! Compute dipole moments and oscillator strengths
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! Compute dipole moments and oscillator strengths
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do ia=1,maxS
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do m=1,maxS
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do ixyz=1,ncart
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do ixyz=1,ncart
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jb = 0
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jb = 0
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do j=nC+1,nO
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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do b=nO+1,nBas-nR
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jb = jb + 1
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jb = jb + 1
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f(ia,ixyz) = f(ia,ixyz) + dipole_int(j,b,ixyz)*XpY(ia,jb)
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f(m,ixyz) = f(m,ixyz) + dipole_int(j,b,ixyz)*XpY(m,jb)
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end do
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end do
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end do
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end do
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end do
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end do
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end do
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end do
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f(:,:) = sqrt(2d0)*f(:,:)
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f(:,:) = sqrt(2d0)*f(:,:)
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do ia=1,maxS
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do m=1,maxS
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os(ia) = 2d0/3d0*Om(ia)*sum(f(ia,:)**2)
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os(m) = 2d0/3d0*Om(m)*sum(f(m,:)**2)
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end do
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end do
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write(*,*) '---------------------------------------------------------------'
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write(*,*) '---------------------------------------------------------------'
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@ -62,10 +62,14 @@ subroutine phLR_oscillator_strength(nBas,nC,nO,nV,nR,nS,maxS,dipole_int,Om,XpY,X
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write(*,*) '---------------------------------------------------------------'
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write(*,*) '---------------------------------------------------------------'
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write(*,'(A3,5A12)') '#','X','Y','Z','dip. str.','osc. str.'
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write(*,'(A3,5A12)') '#','X','Y','Z','dip. str.','osc. str.'
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write(*,*) '---------------------------------------------------------------'
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write(*,*) '---------------------------------------------------------------'
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do ia=1,maxS
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do m=1,maxS
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write(*,'(I3,5F12.6)') ia,(f(ia,ixyz),ixyz=1,ncart),sum(f(ia,:)**2),os(ia)
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write(*,'(I3,5F12.6)') m,(f(m,ixyz),ixyz=1,ncart),sum(f(m,:)**2),os(m)
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end do
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end do
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write(*,*) '---------------------------------------------------------------'
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write(*,*) '---------------------------------------------------------------'
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write(*,*)
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write(*,*)
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! do m=1,maxS
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! write(*,'(I3,3F12.6)') m,Om(m),os(m)
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! end do
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end subroutine
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end subroutine
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