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RPA module

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This commit is contained in:
Pierre-Francois Loos 2023-07-23 11:16:42 +02:00
parent d91f343713
commit ed08450661
13 changed files with 200 additions and 158 deletions
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6
input/methods
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@ -1,5 +1,5 @@
# RHF UHF RMOM UMOM KS # RHF UHF RMOM UMOM KS
F F F F F F T F F F
# MP2* MP3 # MP2* MP3
F F F F
# CCD pCCD DCD CCSD CCSD(T) # CCD pCCD DCD CCSD CCSD(T)
@ -7,9 +7,9 @@
# drCCD rCCD crCCD lCCD # drCCD rCCD crCCD lCCD
F F F F F F F F
# CIS* CIS(D) CID CISD FCI # CIS* CIS(D) CID CISD FCI
T F F F F F F F F F
# phRPA* phRPAx* crRPA ppRPA # phRPA* phRPAx* crRPA ppRPA
F F F F T T T T
# 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

8
src/CI/CI.f90
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@ -50,18 +50,12 @@ subroutine CI(doCIS,doCIS_D,doCID,doCISD,doFCI,unrestricted,singlet,triplet,spin
if(doCIS) then if(doCIS) then
call cpu_time(start_CI) call cpu_time(start_CI)
if(unrestricted) then if(unrestricted) then
call UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb, & call UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb, &
ERI_bbbb,dipole_int_aa,dipole_int_bb,epsHF,cHF,S) ERI_bbbb,dipole_int_aa,dipole_int_bb,epsHF,cHF,S)
else
else
call CIS(singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,epsHF) call CIS(singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,epsHF)
end if end if
call cpu_time(end_CI) call cpu_time(end_CI)
t_CI = end_CI - start_CI t_CI = end_CI - start_CI

4
src/GW/UG0W0.f90
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@ -217,8 +217,8 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
end if end if
call UGW_ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip,eta, & call UGW_phACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip,eta, &
nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGW,EcAC) nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGW,EcAC)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'

22
src/RPA/UACFDT.f90 → src/GW/UGW_phACFDT.f90
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@ -1,5 +1,5 @@
subroutine UACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spin_flip,eta, & subroutine UGW_phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spin_flip,eta, &
nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eW,e,EcAC) nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eW,e,EcAC)
! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem ! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem
@ -93,7 +93,7 @@ subroutine UACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spin_f
allocate(OmRPA(nS_sc),XpY_RPA(nS_sc,nS_sc),XmY_RPA(nS_sc,nS_sc),rho_RPA(nBas,nBas,nS_sc,nspin)) allocate(OmRPA(nS_sc),XpY_RPA(nS_sc,nS_sc),XmY_RPA(nS_sc,nS_sc),rho_RPA(nBas,nBas,nS_sc,nspin))
call phULR(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,eW, & call phULR(isp_W,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,eW, &
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA) ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA) call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
@ -120,17 +120,17 @@ subroutine UACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spin_f
if(doXBS) then if(doXBS) then
call phULR(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,eW, & call phULR(isp_W,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,eW, &
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA) ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA) call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
end if end if
call phULR(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,e, & call phULR(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,e, &
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcAC(ispin),Om_sc,XpY_sc,XmY_sc) ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcAC(ispin),Om_sc,XpY_sc,XmY_sc)
call UACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc, & call phUACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc, &
ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_sc,XmY_sc,Ec(iAC,ispin)) ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_sc,XmY_sc,Ec(iAC,ispin))
write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin) write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
@ -174,17 +174,17 @@ subroutine UACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spin_f
if(doXBS) then if(doXBS) then
call phULR(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,eW, & call phULR(isp_W,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,eW, &
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA) ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA) call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
end if end if
call phULR(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sc,lambda,e, & call phULR(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sc,lambda,e, &
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcAC(ispin),Om_sf,XpY_sf,XmY_sf) ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcAC(ispin),Om_sf,XpY_sf,XmY_sf)
call UACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf, & call phUACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf, &
ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_sf,XmY_sf,Ec(iAC,ispin)) ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_sf,XmY_sf,Ec(iAC,ispin))
write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin) write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)

4
src/GW/evUGW.f90
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@ -262,8 +262,8 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
end if end if
call UGW_ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip, & call UGW_phACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip, &
eta,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eGW,eGW,EcAC) eta,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eGW,eGW,EcAC)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'

4
src/GW/qsUGW.f90
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@ -401,8 +401,8 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
end if end if
call UGW_ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip, & call UGW_phACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip, &
eta,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eGW,eGW,EcAC) eta,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eGW,eGW,EcAC)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'

7
src/LR/phULR.f90
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@ -1,4 +1,4 @@
subroutine phULR(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda,e, & subroutine phULR(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda,e, &
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,Om,XpY,XmY) ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,Om,XpY,XmY)
! Compute linear response for unrestricted formalism ! Compute linear response for unrestricted formalism
@ -12,7 +12,6 @@ subroutine phULR(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambd
logical,intent(in) :: dRPA logical,intent(in) :: dRPA
logical,intent(in) :: TDA logical,intent(in) :: TDA
logical,intent(in) :: BSE logical,intent(in) :: BSE
double precision,intent(in) :: eta
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin) integer,intent(in) :: nC(nspin)
integer,intent(in) :: nO(nspin) integer,intent(in) :: nO(nspin)
@ -58,7 +57,7 @@ subroutine phULR(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambd
call phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph) call phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)
if(BSE) & if(BSE) &
call unrestricted_Bethe_Salpeter_A_matrix(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda,e, & call unrestricted_Bethe_Salpeter_A_matrix(ispin,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda,e, &
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,Aph) ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,Aph)
! Tamm-Dancoff approximation ! Tamm-Dancoff approximation
@ -76,7 +75,7 @@ subroutine phULR(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambd
call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph) call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
if(BSE) & if(BSE) &
call unrestricted_Bethe_Salpeter_B_matrix(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda, & call unrestricted_Bethe_Salpeter_B_matrix(ispin,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda, &
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,Bph) ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,Bph)
! Build A + B and A - B matrices ! Build A + B and A - B matrices

119
src/QuAcK/QuAcK.f90
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@ -9,9 +9,9 @@ program QuAcK
logical :: doKS logical :: doKS
logical :: doMP,doMP2,doMP3 logical :: doMP,doMP2,doMP3
logical :: doCC,doCCD,dopCCD,doDCD,doCCSD,doCCSDT logical :: doCC,doCCD,dopCCD,doDCD,doCCSD,doCCSDT
logical :: do_drCCD,do_rCCD,do_crCCD,do_lCCD logical :: dodrCCD,dorCCD,docrCCD,dolCCD
logical :: doCI,doCIS,doCIS_D,doCID,doCISD,doFCI logical :: doCI,doCIS,doCIS_D,doCID,doCISD,doFCI
logical :: dophRPA,dophRPAx,docrRPA,doppRPA logical :: doRPA,dophRPA,dophRPAx,docrRPA,doppRPA
logical :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3 logical :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW
logical :: doG0T0pp,doevGTpp,doqsGTpp logical :: doG0T0pp,doevGTpp,doqsGTpp
@ -122,7 +122,7 @@ program QuAcK
call read_methods(doRHF,doUHF,doRMOM,doUMOM,doKS, & call read_methods(doRHF,doUHF,doRMOM,doUMOM,doKS, &
doMP2,doMP3, & doMP2,doMP3, &
doCCD,dopCCD,doDCD,doCCSD,doCCSDT, & doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
do_drCCD,do_rCCD,do_crCCD,do_lCCD, & dodrCCD,dorCCD,docrCCD,dolCCD, &
doCIS,doCIS_D,doCID,doCISD,doFCI, & doCIS,doCIS_D,doCID,doCISD,doFCI, &
dophRPA,dophRPAx,docrRPA,doppRPA, & dophRPA,dophRPAx,docrRPA,doppRPA, &
doG0F2,doevGF2,doqsGF2, & doG0F2,doevGF2,doqsGF2, &
@ -165,9 +165,6 @@ program QuAcK
call read_geometry(nNuc,ZNuc,rNuc,ENuc) call read_geometry(nNuc,ZNuc,rNuc,ENuc)
! allocate(CenterShell(maxShell,ncart),TotAngMomShell(maxShell),KShell(maxShell),DShell(maxShell,maxK), &
! ExpShell(maxShell,maxK),max_ang_mom(nNuc),min_exponent(nNuc,maxL+1),max_exponent(nNuc))
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Read basis set information from PySCF ! Read basis set information from PySCF
!------------------------------------------------------------------------ !------------------------------------------------------------------------
@ -181,7 +178,7 @@ program QuAcK
! Memory allocation for one- and two-electron integrals ! Memory allocation for one- and two-electron integrals
allocate(cHF(nBas,nBas,nspin),epsHF(nBas,nspin),PHF(nBas,nBas,nspin),S(nBas,nBas),T(nBas,nBas), & allocate(cHF(nBas,nBas,nspin),epsHF(nBas,nspin),PHF(nBas,nBas,nspin),S(nBas,nBas),T(nBas,nBas), &
V(nBas,nBas),Hc(nBas,nBas),X(nBas,nBas),ERI_AO(nBas,nBas,nBas,nBas),dipole_int_AO(nBas,nBas,ncart), & V(nBas,nBas),Hc(nBas,nBas),X(nBas,nBas),ERI_AO(nBas,nBas,nBas,nBas),dipole_int_AO(nBas,nBas,ncart), &
dipole_int_MO(nBas,nBas,ncart),F_AO(nBas,nBas)) dipole_int_MO(nBas,nBas,ncart),F_AO(nBas,nBas))
@ -194,10 +191,10 @@ program QuAcK
call wall_time(end_int) call wall_time(end_int)
t_int = end_int - start_int t_int = end_int - start_int
write(*,*) write(*,*)
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for reading integrals = ',t_int,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total wall time for reading integrals = ',t_int,' seconds'
write(*,*) write(*,*)
! Compute orthogonalization matrix ! Compute orthogonalization matrix
@ -337,17 +334,11 @@ program QuAcK
if(dostab) then if(dostab) then
call cpu_time(start_stab) call cpu_time(start_stab)
if(unrestricted) then if(unrestricted) then
call UHF_stability(nBas,nC,nO,nV,nR,nS,epsHF,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb) call UHF_stability(nBas,nC,nO,nV,nR,nS,epsHF,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb)
else else
call RHF_stability(nBas,nC,nO,nV,nR,nS,epsHF,ERI_MO) call RHF_stability(nBas,nC,nO,nV,nR,nS,epsHF,ERI_MO)
end if end if
call cpu_time(end_stab) call cpu_time(end_stab)
t_stab = end_stab - start_stab t_stab = end_stab - start_stab
@ -378,12 +369,13 @@ program QuAcK
! Coupled-cluster module ! Coupled-cluster module
!------------------------------------------------------------------------ !------------------------------------------------------------------------
doCC = doCCD .or. dopCCD .or. doDCD .or. doCCSD .or. doCCSDT doCC = doCCD .or. dopCCD .or. doDCD .or. doCCSD .or. doCCSDT .or. &
dodrCCD .or. dorCCD .or. docrCCD .or. dolCCD
if(doCC) then if(doCC) then
call cpu_time(start_CC) call cpu_time(start_CC)
call CC(doCCD,dopCCD,doDCD,doCCSD,doCCSDT,do_drCCD,do_rCCD,do_crCCD,do_lCCD, & call CC(doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,dolCCD, &
maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF) maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF)
call cpu_time(end_CC) call cpu_time(end_CC)
@ -402,7 +394,7 @@ program QuAcK
if(doCI) then if(doCI) then
call cpu_time(start_CI) call cpu_time(start_CI)
call CI(doCIS,doCIS_D,doCID,doCISD,doFCI,unrestricted,singlet,triplet,spin_conserved,spin_flip, & call CI(doCIS,doCIS_D,doCID,doCISD,doFCI,unrestricted,singlet,triplet,spin_conserved,spin_flip, &
nBas,nC,nO,nV,nR,nS,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_MO,dipole_int_aa,dipole_int_bb, & nBas,nC,nO,nV,nR,nS,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_MO,dipole_int_aa,dipole_int_bb, &
epsHF,EHF,cHF,S,F_MO) epsHF,EHF,cHF,S,F_MO)
call cpu_time(end_CI) call cpu_time(end_CI)
@ -414,22 +406,18 @@ program QuAcK
end if end if
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Compute (direct) RPA excitations ! Random-phase approximation module
!------------------------------------------------------------------------ !------------------------------------------------------------------------
if(dophRPA) then doRPA = dophRPA .or. dophRPAx .or. docrRPA .or. doppRPA
if(doRPA) then
call cpu_time(start_RPA) call cpu_time(start_RPA)
if(unrestricted) then call RPA(dophRPA,dophRPAx,docrRPA,doppRPA,unrestricted, &
TDA,doACFDT,exchange_kernel,singlet,triplet,spin_conserved,spin_flip, &
call URPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EHF, & nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb,epsHF,cHF,S) dipole_int_MO,dipole_int_aa,dipole_int_bb,epsHF,cHF,S)
else
call phRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,dipole_int_MO,epsHF)
end if
call cpu_time(end_RPA) call cpu_time(end_RPA)
t_RPA = end_RPA - start_RPA t_RPA = end_RPA - start_RPA
@ -438,73 +426,6 @@ program QuAcK
end if end if
!------------------------------------------------------------------------
! Compute RPAx (RPA with exchange) excitations
!------------------------------------------------------------------------
if(dophRPAx) then
call cpu_time(start_RPA)
if(unrestricted) then
call URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EHF, &
ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb,epsHF,cHF,S)
else
call phRPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,dipole_int_MO,epsHF)
end if
call cpu_time(end_RPA)
t_RPA = end_RPA - start_RPA
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for RPAx = ',t_RPA,' seconds'
write(*,*)
end if
!------------------------------------------------------------------------
! Compute crRPA excitations
!------------------------------------------------------------------------
if(docrRPA) then
call cpu_time(start_RPA)
call crRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,dipole_int_MO,epsHF)
call cpu_time(end_RPA)
t_RPA = end_RPA - start_RPA
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for pp-RPA = ',t_RPA,' seconds'
write(*,*)
end if
!------------------------------------------------------------------------
! Compute ppRPA excitations
!------------------------------------------------------------------------
if(doppRPA) then
call cpu_time(start_RPA)
if(unrestricted) then
call ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EHF,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,epsHF)
else
call ppRPA(TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,EHF,ERI_MO,dipole_int_MO,epsHF)
end if
call cpu_time(end_RPA)
t_RPA = end_RPA - start_RPA
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for pp-RPA = ',t_RPA,' seconds'
write(*,*)
end if
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Compute G0F2 electronic binding energies ! Compute G0F2 electronic binding energies
!------------------------------------------------------------------------ !------------------------------------------------------------------------

131
src/RPA/RPA.f90 Normal file
View File

@ -0,0 +1,131 @@
subroutine RPA(dophRPA,dophRPAx,docrRPA,doppRPA,unrestricted, &
TDA,doACFDT,exchange_kernel,singlet,triplet,spin_conserved,spin_flip, &
nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb, &
dipole_int,dipole_int_aa,dipole_int_bb,epsHF,cHF,S)
! Random-phase approximation module
implicit none
include 'parameters.h'
! Input variables
logical :: dophRPA
logical :: dophRPAx
logical :: docrRPA
logical :: doppRPA
logical :: unrestricted
logical,intent(in) :: TDA
logical,intent(in) :: doACFDT
logical,intent(in) :: exchange_kernel
logical,intent(in) :: singlet
logical,intent(in) :: triplet
logical,intent(in) :: spin_conserved
logical,intent(in) :: spin_flip
integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin)
integer,intent(in) :: nO(nspin)
integer,intent(in) :: nV(nspin)
integer,intent(in) :: nR(nspin)
integer,intent(in) :: nS(nspin)
double precision,intent(in) :: ENuc
double precision,intent(in) :: EHF
double precision,intent(in) :: epsHF(nBas,nspin)
double precision,intent(in) :: cHF(nBas,nBas,nspin)
double precision,intent(in) :: S(nBas,nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart)
double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart)
! Local variables
double precision :: start_RPA ,end_RPA ,t_RPA
!------------------------------------------------------------------------
! Compute (direct) RPA excitations
!------------------------------------------------------------------------
if(dophRPA) then
call cpu_time(start_RPA)
if(unrestricted) then
call phURPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ENuc,EHF, &
ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,epsHF,cHF,S)
else
call phRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
end if
call cpu_time(end_RPA)
t_RPA = end_RPA - start_RPA
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for RPA = ',t_RPA,' seconds'
write(*,*)
end if
!------------------------------------------------------------------------
! Compute RPAx (RPA with exchange) excitations
!------------------------------------------------------------------------
if(dophRPAx) then
call cpu_time(start_RPA)
if(unrestricted) then
call phURPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ENuc,EHF, &
ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,epsHF,cHF,S)
else
call phRPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
end if
call cpu_time(end_RPA)
t_RPA = end_RPA - start_RPA
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for RPAx = ',t_RPA,' seconds'
write(*,*)
end if
!------------------------------------------------------------------------
! Compute crRPA excitations
!------------------------------------------------------------------------
if(docrRPA) then
call cpu_time(start_RPA)
if(unrestricted) then
write(*,*) 'Unrestricted version of crRPA not yet implemented! Sorry.'
else
call crRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
end if
call cpu_time(end_RPA)
t_RPA = end_RPA - start_RPA
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for pp-RPA = ',t_RPA,' seconds'
write(*,*)
end if
!------------------------------------------------------------------------
! Compute ppRPA excitations
!------------------------------------------------------------------------
if(doppRPA) then
call cpu_time(start_RPA)
if(unrestricted) then
call ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EHF,ERI_aaaa,ERI_aabb,ERI_bbbb,epsHF)
else
call ppRPA(TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,EHF,ERI,dipole_int,epsHF)
end if
call cpu_time(end_RPA)
t_RPA = end_RPA - start_RPA
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for pp-RPA = ',t_RPA,' seconds'
write(*,*)
end if
end subroutine

23
src/GW/UGW_ACFDT.f90 → src/RPA/phUACFDT.f90
View File

@ -1,5 +1,5 @@
subroutine UGW_ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spin_flip,eta, & subroutine phUACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spin_flip, &
nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eW,e,EcAC) nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eW,e,EcAC)
! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem ! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem
@ -18,7 +18,6 @@ subroutine UGW_ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spi
logical,intent(in) :: spin_conserved logical,intent(in) :: spin_conserved
logical,intent(in) :: spin_flip logical,intent(in) :: spin_flip
double precision,intent(in) :: eta
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin) integer,intent(in) :: nC(nspin)
integer,intent(in) :: nO(nspin) integer,intent(in) :: nO(nspin)
@ -93,7 +92,7 @@ subroutine UGW_ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spi
allocate(OmRPA(nS_sc),XpY_RPA(nS_sc,nS_sc),XmY_RPA(nS_sc,nS_sc),rho_RPA(nBas,nBas,nS_sc,nspin)) allocate(OmRPA(nS_sc),XpY_RPA(nS_sc,nS_sc),XmY_RPA(nS_sc,nS_sc),rho_RPA(nBas,nBas,nS_sc,nspin))
call phULR(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,eW, & call phULR(isp_W,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,eW, &
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA) ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA) call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
@ -120,17 +119,17 @@ subroutine UGW_ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spi
if(doXBS) then if(doXBS) then
call phULR(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,eW, & call phULR(isp_W,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,eW, &
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA) ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA) call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
end if end if
call phULR(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,e, & call phULR(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,e, &
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcAC(ispin),Om_sc,XpY_sc,XmY_sc) ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcAC(ispin),Om_sc,XpY_sc,XmY_sc)
call UACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc, & call phUACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc, &
ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_sc,XmY_sc,Ec(iAC,ispin)) ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_sc,XmY_sc,Ec(iAC,ispin))
write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin) write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
@ -174,17 +173,17 @@ subroutine UGW_ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spi
if(doXBS) then if(doXBS) then
call phULR(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,eW, & call phULR(isp_W,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,eW, &
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA) ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA) call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
end if end if
call phULR(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sc,lambda,e, & call phULR(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sc,lambda,e, &
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcAC(ispin),Om_sf,XpY_sf,XmY_sf) ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcAC(ispin),Om_sf,XpY_sf,XmY_sf)
call UACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf, & call phUACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf, &
ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_sf,XmY_sf,Ec(iAC,ispin)) ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_sf,XmY_sf,Ec(iAC,ispin))
write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin) write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)

4
src/RPA/UACFDT_correlation_energy.f90 → src/RPA/phUACFDT_correlation_energy.f90
View File

@ -1,5 +1,5 @@
subroutine UACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt, & subroutine phUACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt, &
ERI_aaaa,ERI_aabb,ERI_bbbb,XpY,XmY,EcAC) ERI_aaaa,ERI_aabb,ERI_bbbb,XpY,XmY,EcAC)
! Compute the correlation energy via the adiabatic connection formula ! Compute the correlation energy via the adiabatic connection formula

13
src/RPA/URPA.f90 → src/RPA/phURPA.f90
View File

@ -1,5 +1,5 @@
subroutine URPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, & subroutine phURPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,e,c,S) ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,e,c,S)
! Perform random phase approximation calculation with exchange (aka TDHF) in the unrestricted formalism ! Perform random phase approximation calculation with exchange (aka TDHF) in the unrestricted formalism
@ -20,7 +20,6 @@ subroutine URPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC
integer,intent(in) :: nV(nspin) integer,intent(in) :: nV(nspin)
integer,intent(in) :: nR(nspin) integer,intent(in) :: nR(nspin)
integer,intent(in) :: nS(nspin) integer,intent(in) :: nS(nspin)
double precision,intent(in) :: eta
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
double precision,intent(in) :: EUHF double precision,intent(in) :: EUHF
double precision,intent(in) :: e(nBas,nspin) double precision,intent(in) :: e(nBas,nspin)
@ -83,7 +82,7 @@ subroutine URPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC
allocate(Omega_sc(nS_sc),XpY_sc(nS_sc,nS_sc),XmY_sc(nS_sc,nS_sc)) allocate(Omega_sc(nS_sc),XpY_sc(nS_sc,nS_sc),XmY_sc(nS_sc,nS_sc))
call phULR(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,e, & call phULR(ispin,.true.,TDA,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,e, &
ERI_aaaa,ERI_aabb,ERI_bbbb,Omega_sc,rho_sc,EcRPA(ispin),Omega_sc,XpY_sc,XmY_sc) ERI_aaaa,ERI_aabb,ERI_bbbb,Omega_sc,rho_sc,EcRPA(ispin),Omega_sc,XpY_sc,XmY_sc)
call print_excitation('URPA ',5,nS_sc,Omega_sc) call print_excitation('URPA ',5,nS_sc,Omega_sc)
call print_unrestricted_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, & call print_unrestricted_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, &
@ -107,7 +106,7 @@ subroutine URPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC
allocate(Omega_sf(nS_sf),XpY_sf(nS_sf,nS_sf),XmY_sf(nS_sf,nS_sf)) allocate(Omega_sf(nS_sf),XpY_sf(nS_sf,nS_sf),XmY_sf(nS_sf,nS_sf))
call phULR(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sf,1d0,e, & call phULR(ispin,.true.,TDA,.false.,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sf,1d0,e, &
ERI_aaaa,ERI_aabb,ERI_bbbb,Omega_sf,rho_sf,EcRPA(ispin),Omega_sf,XpY_sf,XmY_sf) ERI_aaaa,ERI_aabb,ERI_bbbb,Omega_sf,rho_sf,EcRPA(ispin),Omega_sf,XpY_sf,XmY_sf)
call print_excitation('URPA ',6,nS_sf,Omega_sf) call print_excitation('URPA ',6,nS_sf,Omega_sf)
call print_unrestricted_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, & call print_unrestricted_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, &
@ -142,8 +141,8 @@ subroutine URPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC
write(*,*) '---------------------------------------------------------' write(*,*) '---------------------------------------------------------'
write(*,*) write(*,*)
call UACFDT(exchange_kernel,.false.,.true.,.false.,TDA,.false.,spin_conserved,spin_flip,eta, & call phUACFDT(exchange_kernel,.false.,.true.,.false.,TDA,.false.,spin_conserved,spin_flip, &
nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,e,e,EcRPA) nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,e,e,EcRPA)
if(exchange_kernel) then if(exchange_kernel) then

13
src/RPA/URPAx.f90 → src/RPA/phURPAx.f90
View File

@ -1,5 +1,5 @@
subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, & subroutine phURPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,e,c,S) ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,e,c,S)
! Perform random phase approximation calculation with exchange (aka TDHF) in the unrestricted formalism ! Perform random phase approximation calculation with exchange (aka TDHF) in the unrestricted formalism
@ -20,7 +20,6 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
integer,intent(in) :: nV(nspin) integer,intent(in) :: nV(nspin)
integer,intent(in) :: nR(nspin) integer,intent(in) :: nR(nspin)
integer,intent(in) :: nS(nspin) integer,intent(in) :: nS(nspin)
double precision,intent(in) :: eta
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
double precision,intent(in) :: EUHF double precision,intent(in) :: EUHF
double precision,intent(in) :: e(nBas,nspin) double precision,intent(in) :: e(nBas,nspin)
@ -84,7 +83,7 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
allocate(Omega_sc(nS_sc),XpY_sc(nS_sc,nS_sc),XmY_sc(nS_sc,nS_sc)) allocate(Omega_sc(nS_sc),XpY_sc(nS_sc,nS_sc),XmY_sc(nS_sc,nS_sc))
call phULR(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,e, & call phULR(ispin,.false.,TDA,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,e, &
ERI_aaaa,ERI_aabb,ERI_bbbb,Omega_sc,rho_sc,EcRPA(ispin),Omega_sc,XpY_sc,XmY_sc) ERI_aaaa,ERI_aabb,ERI_bbbb,Omega_sc,rho_sc,EcRPA(ispin),Omega_sc,XpY_sc,XmY_sc)
call print_excitation('URPAx ',5,nS_sc,Omega_sc) call print_excitation('URPAx ',5,nS_sc,Omega_sc)
call print_unrestricted_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, & call print_unrestricted_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, &
@ -108,7 +107,7 @@ 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)) allocate(Omega_sf(nS_sf),XpY_sf(nS_sf,nS_sf),XmY_sf(nS_sf,nS_sf))
call phULR(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sf,1d0,e, & call phULR(ispin,.false.,TDA,.false.,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sf,1d0,e, &
ERI_aaaa,ERI_aabb,ERI_bbbb,Omega_sf,rho_sf,EcRPA(ispin),Omega_sf,XpY_sf,XmY_sf) ERI_aaaa,ERI_aabb,ERI_bbbb,Omega_sf,rho_sf,EcRPA(ispin),Omega_sf,XpY_sf,XmY_sf)
call print_excitation('URPAx ',6,nS_sf,Omega_sf) call print_excitation('URPAx ',6,nS_sf,Omega_sf)
call print_unrestricted_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, & call print_unrestricted_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, &
@ -147,8 +146,8 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
write(*,*) '----------------------------------------------------------' write(*,*) '----------------------------------------------------------'
write(*,*) write(*,*)
call UACFDT(exchange_kernel,.false.,.false.,.false.,TDA,.false.,spin_conserved,spin_flip,eta, & call phUACFDT(exchange_kernel,.false.,.false.,.false.,TDA,.false.,spin_conserved,spin_flip, &
nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,e,e,EcRPA) nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,e,e,EcRPA)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'