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https://github.com/pfloos/quack
synced 2024-12-22 20:34:46 +01:00
ROHF not yet debugged
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@ -1,5 +1,5 @@
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# RHF UHF RMOM UMOM KS
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T F F F F
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# RHF UHF ROHF RMOM UMOM KS
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T F T F F F
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# MP2* MP3
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F F
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# CCD pCCD DCD CCSD CCSD(T)
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@ -15,5 +15,5 @@
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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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# G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh
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F F F T F F
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F F F F F F
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# * unrestricted version available
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@ -1,5 +1,5 @@
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability
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512 0.0000001 T 5 1 1 F 0.0 F
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64 0.0000001 F 5 1 1 F 0.0 F
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# MP: reg
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F
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# CC: maxSCF thresh DIIS n_diis
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@ -9,9 +9,9 @@
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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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# 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 F 0.001 F F
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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 0.001 F F
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# ACFDT: AC Kx XBS
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F F T
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# BSE: phBSE phBSE2 ppBSE dBSE dTDA
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@ -159,6 +159,7 @@ subroutine CC(doCCD,dopCCD,doDCD,doCCSD,doCCSDT,do_drCCD,do_rCCD,do_crCCD,do_lCC
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call wall_time(start_CC)
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call pCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF)
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call pCCDso(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF)
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call wall_time(end_CC)
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t_CC = end_CC - start_CC
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@ -149,7 +149,7 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,
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end if
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call GTeh_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eHF,Om,rhoL,rhoR)
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! call GTeh_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eHF,Om,rhoL,rhoR)
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! Compute the RPA correlation energy based on the G0T0eh quasiparticle energies
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@ -197,8 +197,8 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
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end if
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call GTpp_plot_self_energy(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,eGT,Om1s,rho1s,Om2s,rho2s, &
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Om1t,rho1t,Om2t,rho2t)
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! call GTpp_plot_self_energy(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,eGT,Om1s,rho1s,Om2s,rho2s, &
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! Om1t,rho1t,Om2t,rho2t)
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!----------------------------------------------
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! Dump results
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@ -33,7 +33,7 @@ subroutine GTeh_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eGT,Om,rhoL,rhoR)
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! Construct grid
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nGrid = 1000
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nGrid = 5000
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allocate(w(nGrid),SigC(nBas,nGrid),Z(nBas,nGrid),S(nBas,nGrid))
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! Initialize
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@ -37,7 +37,7 @@ subroutine GTpp_plot_self_energy(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,eG
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! Construct grid
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nGrid = 1000
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nGrid = 5000
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allocate(w(nGrid),SigC(nBas,nGrid),Z(nBas,nGrid),S(nBas,nGrid))
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! Initialize
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@ -140,7 +140,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dT
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end if
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call GW_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eHF,Om,rho)
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! call GW_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eHF,Om,rho)
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! Compute the RPA correlation energy
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@ -32,7 +32,7 @@ subroutine GW_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
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! Construct grid
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nGrid = 1000
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nGrid = 5000
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allocate(w(nGrid),SigC(nBas,nGrid),Z(nBas,nGrid),S(nBas,nGrid))
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! Initialize
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@ -1,4 +1,4 @@
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subroutine HF(doRHF,doUHF,doRMOM,doUMOM,unrestricted,maxSCF,thresh,max_diis,guess_type,mix,level_shift, &
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subroutine HF(doRHF,doUHF,doROHF,doRMOM,doUMOM,unrestricted,maxSCF,thresh,max_diis,guess_type,mix,level_shift, &
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nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T,V,Hc,F,ERI,dipole_int,X,EHF,epsHF,cHF,PHF)
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! Hartree-Fock module
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@ -10,6 +10,7 @@ subroutine HF(doRHF,doUHF,doRMOM,doUMOM,unrestricted,maxSCF,thresh,max_diis,gues
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logical,intent(in) :: doRHF
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logical,intent(in) :: doUHF
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logical,intent(in) :: doROHF
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logical,intent(in) :: doRMOM
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logical,intent(in) :: doUMOM
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@ -87,7 +88,7 @@ subroutine HF(doRHF,doUHF,doRMOM,doUMOM,unrestricted,maxSCF,thresh,max_diis,gues
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call wall_time(end_HF)
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t_HF = end_HF - start_HF
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for HF = ',t_HF,' seconds'
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for RHF = ',t_HF,' seconds'
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write(*,*)
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end if
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@ -107,7 +108,27 @@ subroutine HF(doRHF,doUHF,doRMOM,doUMOM,unrestricted,maxSCF,thresh,max_diis,gues
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call wall_time(end_HF)
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t_HF = end_HF - start_HF
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for HF = ',t_HF,' seconds'
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for UHF = ',t_HF,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Compute ROHF energy
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!------------------------------------------------------------------------
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if(doROHF) then
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! Switch on the unrestricted flag
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unrestricted = .true.
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call wall_time(start_HF)
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call ROHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EHF,epsHF,cHF,PHF)
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call wall_time(end_HF)
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t_HF = end_HF - start_HF
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for ROHF = ',t_HF,' seconds'
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write(*,*)
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end if
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244
src/HF/ROHF.f90
Normal file
244
src/HF/ROHF.f90
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@ -0,0 +1,244 @@
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subroutine ROHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EHF,e,c,P)
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! Perform unrestricted Hartree-Fock calculation
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: maxSCF
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integer,intent(in) :: max_diis
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integer,intent(in) :: guess_type
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logical,intent(in) :: mix
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double precision,intent(in) :: level_shift
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double precision,intent(in) :: thresh
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integer,intent(in) :: nBas
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integer,intent(in) :: nNuc
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double precision,intent(in) :: ZNuc(nNuc)
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double precision,intent(in) :: rNuc(nNuc,ncart)
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double precision,intent(in) :: ENuc
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integer,intent(in) :: nO(nspin)
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: T(nBas,nBas)
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double precision,intent(in) :: V(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: X(nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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! Local variables
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integer :: nSCF
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integer :: nBasSq
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integer :: n_diis
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double precision :: conv
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double precision :: rcond
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double precision :: ET(nspin)
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double precision :: EV(nspin)
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double precision :: EJ(nsp)
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double precision :: Ex(nspin)
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double precision :: dipole(ncart)
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double precision,allocatable :: cp(:,:)
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double precision,allocatable :: J(:,:,:)
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double precision,allocatable :: F(:,:,:)
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double precision,allocatable :: Fp(:,:)
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double precision,allocatable :: Ftot(:,:)
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double precision,allocatable :: Ptot(:,:)
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double precision,allocatable :: K(:,:,:)
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double precision,allocatable :: err(:,:)
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double precision,allocatable :: err_diis(:,:)
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double precision,allocatable :: F_diis(:,:)
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double precision,external :: trace_matrix
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integer :: ispin
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! Output variables
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double precision,intent(out) :: EHF
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double precision,intent(out) :: e(nBas)
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double precision,intent(out) :: c(nBas,nBas)
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double precision,intent(out) :: P(nBas,nBas,nspin)
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'* Restricted Open-Shell Hartree-Fock *'
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write(*,*)'************************************************'
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write(*,*)
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! Useful stuff
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nBasSq = nBas*nBas
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! Memory allocation
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allocate(J(nBas,nBas,nspin),F(nBas,nBas,nspin),Fp(nBas,nBas),Ftot(nBas,nBas), &
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Ptot(nBas,nBas),K(nBas,nBas,nspin),err(nBas,nBas),cp(nBas,nBas), &
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err_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
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! Guess coefficients and demsity matrices
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call mo_guess(nBas,guess_type,S,Hc,X,c)
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do ispin=1,nspin
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P(:,:,ispin) = matmul(c(:,1:nO(ispin)),transpose(c(:,1:nO(ispin))))
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end do
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! Initialization
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n_diis = 0
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F_diis(:,:) = 0d0
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err_diis(:,:) = 0d0
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rcond = 0d0
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nSCF = 0
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conv = 1d0
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!------------------------------------------------------------------------
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! Main SCF loop
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!------------------------------------------------------------------------
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write(*,*)
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write(*,*)'----------------------------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X)') &
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'|','#','|','E(ROHF)','|','Ex(ROHF)','|','Conv','|'
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write(*,*)'----------------------------------------------------------'
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do while(conv > thresh .and. nSCF < maxSCF)
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! Increment
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nSCF = nSCF + 1
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! Build Coulomb repulsion
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do ispin=1,nspin
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call Coulomb_matrix_AO_basis(nBas,P(:,:,ispin),ERI(:,:,:,:),J(:,:,ispin))
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end do
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! Compute exchange potential
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do ispin=1,nspin
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call exchange_matrix_AO_basis(nBas,P(:,:,ispin),ERI(:,:,:,:),K(:,:,ispin))
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end do
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! Build Fock operator
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do ispin=1,nspin
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F(:,:,ispin) = Hc(:,:) + J(:,:,ispin) + J(:,:,mod(ispin,2)+1) + K(:,:,ispin)
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end do
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call ROHF_fock_matrix(nBas,nO(1),nO(2),S,c,F(:,:,1),F(:,:,2),Ftot)
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! Check convergence
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err(:,:) = matmul(Ftot(:,:),matmul(Ptot(:,:),S(:,:))) - matmul(matmul(S(:,:),Ptot(:,:)),Ftot(:,:))
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if(nSCF > 1) conv = maxval(abs(err(:,:)))
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! DIIS extrapolation
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if(max_diis > 1) then
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n_diis = min(n_diis+1,max_diis)
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call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,err_diis(:,1:n_diis),F_diis(:,1:n_diis),err,Ftot)
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end if
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! Level-shifting
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if(level_shift > 0d0 .and. Conv > thresh) then
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do ispin=1,nspin
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call level_shifting(level_shift,nBas,maxval(nO),S,c,Ftot)
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end do
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end if
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! Transform Fock matrix in orthogonal basis
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Fp(:,:) = matmul(transpose(X(:,:)),matmul(Ftot(:,:),X(:,:)))
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! Diagonalize Fock matrix to get eigenvectors and eigenvalues
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cp(:,:) = Ftot(:,:)
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call diagonalize_matrix(nBas,cp,e)
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! Back-transform eigenvectors in non-orthogonal basis
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c(:,:) = matmul(X(:,:),cp(:,:))
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! Compute density matrix
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do ispin=1,nspin
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P(:,:,ispin) = matmul(c(:,1:nO(ispin)),transpose(c(:,1:nO(ispin))))
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end do
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Ptot(:,:) = P(:,:,1) + P(:,:,2)
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!------------------------------------------------------------------------
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! Compute ROHF energy
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!------------------------------------------------------------------------
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! Kinetic energy
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do ispin=1,nspin
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ET(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),T(:,:)))
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end do
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! Potential energy
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do ispin=1,nspin
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EV(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),V(:,:)))
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end do
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! Coulomb energy
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EJ(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1)))
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EJ(2) = trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2)))
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EJ(3) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),J(:,:,2)))
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! Exchange energy
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do ispin=1,nspin
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Ex(ispin) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,ispin),K(:,:,ispin)))
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end do
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! Total energy
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EHF = sum(ET(:)) + sum(EV(:)) + sum(EJ(:)) + sum(Ex(:))
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! Dump results
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X)') &
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'|',nSCF,'|',EHF + ENuc,'|',sum(Ex(:)),'|',conv,'|'
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end do
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write(*,*)'----------------------------------------------------------'
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!------------------------------------------------------------------------
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! End of SCF loop
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!------------------------------------------------------------------------
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! Did it actually converge?
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if(nSCF == maxSCF) then
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write(*,*)
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write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
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write(*,*)' Convergence failed '
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write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
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write(*,*)
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stop
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end if
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! Compute final UHF energy
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! call dipole_moment(nBas,P(:,:,1)+P(:,:,2),nNuc,ZNuc,rNuc,dipole_int,dipole)
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! call print_ROHF(nBas,nO,S,e,c,ENuc,ET,EV,EJ,Ex,EHF,dipole)
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end subroutine
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71
src/HF/ROHF_fock_matrix.f90
Normal file
71
src/HF/ROHF_fock_matrix.f90
Normal file
@ -0,0 +1,71 @@
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subroutine ROHF_fock_matrix(nBas,nOa,nOb,S,c,Fa,Fb,F)
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! Construct the ROHF Fock matrix
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nBas
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integer,intent(in) :: nOa
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integer,intent(in) :: nOb
|
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|
||||
double precision,intent(in) :: S(nBas,nBas)
|
||||
double precision,intent(in) :: c(nBas,nBas)
|
||||
double precision,intent(inout):: Fa(nBas,nBas)
|
||||
double precision,intent(inout):: Fb(nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: aC,bC
|
||||
double precision :: aO,bO
|
||||
double precision :: aV,bV
|
||||
|
||||
integer :: nC
|
||||
integer :: nO
|
||||
integer :: nV
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: F(nBas,nBas)
|
||||
|
||||
! Roothan canonicalization parameters
|
||||
|
||||
aC = -0.5d0
|
||||
bC = +1.5d0
|
||||
|
||||
aO = +0.5d0
|
||||
bO = +0.5d0
|
||||
|
||||
aV = +1.5d0
|
||||
bV = -0.5d0
|
||||
|
||||
! Number of closed, open, and virtual orbitals
|
||||
|
||||
nC = min(nOa,nOb)
|
||||
nO = abs(nOa - nOb)
|
||||
nV = nBas - nC - nO
|
||||
|
||||
! Block-by-block Fock matrix
|
||||
|
||||
call AOtoMO_transform(nBas,c,Fa)
|
||||
call AOtoMO_transform(nBas,c,Fb)
|
||||
|
||||
F(1:nC, 1:nC ) = aC*Fa(1:nC, 1:nC ) + bC*Fb(1:nC, 1:nC )
|
||||
F(1:nC, nC+1:nC+nO ) = Fb(1:nC, nC+1:nC+nO )
|
||||
F(1:nC,nO+nC+1:nC+nO+nV) = 0.5d0*Fa(1:nC,nO+nC+1:nC+nO+nV) + 0.5d0*Fb(1:nC,nO+nC+1:nC+nO+nV)
|
||||
|
||||
F(nC+1:nO+nC, 1:nC ) = Fb(nC+1:nO+nC, 1:nC )
|
||||
F(nC+1:nO+nC, nC+1:nC+nO ) = aO*Fa(nC+1:nC+nO, nC+1:nC+nO ) + bO*Fb(nC+1:nO+nC,nC+1:nC+nO)
|
||||
F(nC+1:nO+nC,nO+nC+1:nC+nO+nV) = Fa(nC+1:nC+nO,nO+nC+1:nC+nO+nV)
|
||||
|
||||
F(nO+nC+1:nC+nO+nV, 1:nC ) = 0.5d0*Fa(nO+nC+1:nC+nO+nV, 1:nC ) + 0.5d0*Fb(nO+nC+1:nC+nO+nV, 1:nC )
|
||||
F(nO+nC+1:nC+nO+nV, nC+1:nC+nO ) = Fa(nO+nC+1:nC+nO+nV, nC+1:nC+nO )
|
||||
F(nO+nC+1:nC+nO+nV,nO+nC+1:nC+nO+nV) = aV*Fa(nO+nC+1:nC+nO+nV,nO+nC+1:nC+nO+nV) + bV*Fb(nO+nC+1:nC+nO+nV,nO+nC+1:nC+nO+nV)
|
||||
|
||||
call MOtoAO_transform(nBas,S,c,F)
|
||||
call MOtoAO_transform(nBas,S,c,Fa)
|
||||
call MOtoAO_transform(nBas,S,c,Fb)
|
||||
|
||||
end subroutine
|
||||
@ -1,5 +1,5 @@
|
||||
subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EUHF,e,c,P)
|
||||
nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EHF,e,c,P)
|
||||
|
||||
! Perform unrestricted Hartree-Fock calculation
|
||||
|
||||
@ -57,7 +57,7 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: EUHF
|
||||
double precision,intent(out) :: EHF
|
||||
double precision,intent(out) :: e(nBas,nspin)
|
||||
double precision,intent(out) :: c(nBas,nBas,nspin)
|
||||
double precision,intent(out) :: P(nBas,nBas,nspin)
|
||||
@ -219,12 +219,12 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
|
||||
|
||||
! Total energy
|
||||
|
||||
EUHF = sum(ET(:)) + sum(EV(:)) + sum(EJ(:)) + sum(Ex(:))
|
||||
EHF = sum(ET(:)) + sum(EV(:)) + sum(EJ(:)) + sum(Ex(:))
|
||||
|
||||
! Dump results
|
||||
|
||||
write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X)') &
|
||||
'|',nSCF,'|',EUHF + ENuc,'|',sum(Ex(:)),'|',conv,'|'
|
||||
'|',nSCF,'|',EHF + ENuc,'|',sum(Ex(:)),'|',conv,'|'
|
||||
|
||||
end do
|
||||
write(*,*)'----------------------------------------------------------'
|
||||
@ -249,6 +249,6 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
|
||||
! Compute final UHF energy
|
||||
|
||||
call dipole_moment(nBas,P(:,:,1)+P(:,:,2),nNuc,ZNuc,rNuc,dipole_int,dipole)
|
||||
call print_UHF(nBas,nO,S,e,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole)
|
||||
call print_UHF(nBas,nO,S,e,c,ENuc,ET,EV,EJ,Ex,EHF,dipole)
|
||||
|
||||
end subroutine
|
||||
|
||||
@ -4,7 +4,7 @@ program QuAcK
|
||||
include 'parameters.h'
|
||||
|
||||
logical :: unrestricted = .false.
|
||||
logical :: doHF,doRHF,doUHF,doRMOM,doUMOM
|
||||
logical :: doHF,doRHF,doUHF,doROHF,doRMOM,doUMOM
|
||||
logical :: dostab
|
||||
logical :: doKS
|
||||
logical :: doMP,doMP2,doMP3
|
||||
@ -123,17 +123,17 @@ program QuAcK
|
||||
! Method selection !
|
||||
!------------------!
|
||||
|
||||
call read_methods(doRHF,doUHF,doRMOM,doUMOM,doKS, &
|
||||
doMP2,doMP3, &
|
||||
doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
|
||||
dodrCCD,dorCCD,docrCCD,dolCCD, &
|
||||
doCIS,doCIS_D,doCID,doCISD,doFCI, &
|
||||
dophRPA,dophRPAx,docrRPA,doppRPA, &
|
||||
doG0F2,doevGF2,doqsGF2, &
|
||||
doG0F3,doevGF3, &
|
||||
doG0W0,doevGW,doqsGW,doSRGqsGW, &
|
||||
doufG0W0,doufGW, &
|
||||
doG0T0pp,doevGTpp,doqsGTpp, &
|
||||
call read_methods(doRHF,doUHF,doROHF,doRMOM,doUMOM,doKS, &
|
||||
doMP2,doMP3, &
|
||||
doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
|
||||
dodrCCD,dorCCD,docrCCD,dolCCD, &
|
||||
doCIS,doCIS_D,doCID,doCISD,doFCI, &
|
||||
dophRPA,dophRPAx,docrRPA,doppRPA, &
|
||||
doG0F2,doevGF2,doqsGF2, &
|
||||
doG0F3,doevGF3, &
|
||||
doG0W0,doevGW,doqsGW,doSRGqsGW, &
|
||||
doufG0W0,doufGW, &
|
||||
doG0T0pp,doevGTpp,doqsGTpp, &
|
||||
doG0T0eh,doevGTeh,doqsGTeh)
|
||||
|
||||
!--------------------------!
|
||||
@ -209,13 +209,13 @@ program QuAcK
|
||||
! Hartree-Fock module !
|
||||
!---------------------!
|
||||
|
||||
doHF = doRHF .or. doUHF .or. doRMOM .or. doUMOM
|
||||
doHF = doRHF .or. doUHF .or. doROHF .or. doRMOM .or. doUMOM
|
||||
|
||||
if(doHF) then
|
||||
|
||||
call wall_time(start_HF)
|
||||
call HF(doRHF,doUHF,doRMOM,doUMOM,unrestricted,maxSCF_HF,thresh_HF,max_diis_HF, &
|
||||
guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T,V,Hc,F_AO, &
|
||||
call HF(doRHF,doUHF,doROHF,doRMOM,doUMOM,unrestricted,maxSCF_HF,thresh_HF,max_diis_HF, &
|
||||
guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T,V,Hc,F_AO, &
|
||||
ERI_AO,dipole_int_AO,X,EHF,epsHF,cHF,PHF)
|
||||
call wall_time(end_HF)
|
||||
|
||||
|
||||
@ -1,14 +1,14 @@
|
||||
subroutine read_methods(doRHF,doUHF,doRMOM,doUMOM,doKS, &
|
||||
doMP2,doMP3, &
|
||||
doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
|
||||
do_drCCD,do_rCCD,do_crCCD,do_lCCD, &
|
||||
doCIS,doCIS_D,doCID,doCISD,doFCI, &
|
||||
dophRPA,dophRPAx,docrRPA,doppRPA, &
|
||||
doG0F2,doevGF2,doqsGF2, &
|
||||
doG0F3,doevGF3, &
|
||||
doG0W0,doevGW,doqsGW,doSRGqsGW, &
|
||||
doufG0W0,doufGW, &
|
||||
doG0T0pp,doevGTpp,doqsGTpp, &
|
||||
subroutine read_methods(doRHF,doUHF,doROHF,doRMOM,doUMOM,doKS, &
|
||||
doMP2,doMP3, &
|
||||
doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
|
||||
do_drCCD,do_rCCD,do_crCCD,do_lCCD, &
|
||||
doCIS,doCIS_D,doCID,doCISD,doFCI, &
|
||||
dophRPA,dophRPAx,docrRPA,doppRPA, &
|
||||
doG0F2,doevGF2,doqsGF2, &
|
||||
doG0F3,doevGF3, &
|
||||
doG0W0,doevGW,doqsGW,doSRGqsGW, &
|
||||
doufG0W0,doufGW, &
|
||||
doG0T0pp,doevGTpp,doqsGTpp, &
|
||||
doG0T0eh,doevGTeh,doqsGTeh)
|
||||
|
||||
! Read desired methods
|
||||
@ -17,7 +17,7 @@ subroutine read_methods(doRHF,doUHF,doRMOM,doUMOM,doKS, &
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(out) :: doRHF,doUHF,doRMOM,doUMOM,doKS
|
||||
logical,intent(out) :: doRHF,doUHF,doROHF,doRMOM,doUMOM,doKS
|
||||
logical,intent(out) :: doMP2,doMP3
|
||||
logical,intent(out) :: doCCD,dopCCD,doDCD,doCCSD,doCCSDT
|
||||
logical,intent(out) :: do_drCCD,do_rCCD,do_crCCD,do_lCCD
|
||||
@ -40,17 +40,19 @@ subroutine read_methods(doRHF,doUHF,doRMOM,doUMOM,doKS, &
|
||||
|
||||
doRHF = .false.
|
||||
doUHF = .false.
|
||||
doROHF = .false.
|
||||
doRMOM = .false.
|
||||
doUMOM = .false.
|
||||
doKS = .false.
|
||||
|
||||
read(1,*)
|
||||
read(1,*) answer1,answer2,answer3,answer4,answer5
|
||||
read(1,*) answer1,answer2,answer3,answer4,answer5,answer6
|
||||
if(answer1 == 'T') doRHF = .true.
|
||||
if(answer2 == 'T') doUHF = .true.
|
||||
if(answer3 == 'T') doRMOM = .true.
|
||||
if(answer4 == 'T') doUMOM = .true.
|
||||
if(answer5 == 'T') doKS = .true.
|
||||
if(answer3 == 'T') doROHF = .true.
|
||||
if(answer4 == 'T') doRMOM = .true.
|
||||
if(answer5 == 'T') doUMOM = .true.
|
||||
if(answer6 == 'T') doKS = .true.
|
||||
|
||||
! Read MPn methods
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user