mirror of
https://github.com/pfloos/quack
synced 2024-08-25 05:31:47 +02:00
create CC module
This commit is contained in:
parent
b5ccfb734a
commit
75f4839725
170
src/CC/CC.f90
Normal file
170
src/CC/CC.f90
Normal file
@ -0,0 +1,170 @@
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subroutine CC(doCCD,dopCCD,doDCD,doCCSD,doCCSDT,do_drCCD,do_rCCD,do_crCCD,do_lCCD, &
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maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF)
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! Coupled-cluster module
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implicit none
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include 'parameters.h'
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! Input variables
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logical :: doCCD
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logical :: dopCCD
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logical :: doDCD
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logical :: doCCSD
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logical :: doCCSDT
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logical :: do_drCCD
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logical :: do_rCCD
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logical :: do_crCCD
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logical :: do_lCCD
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integer,intent(in) :: maxSCF
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integer,intent(in) :: max_diis
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double precision,intent(in) :: thresh
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: EHF
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double precision,intent(in) :: epsHF(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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double precision :: start_CC ,end_CC ,t_CC
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!------------------------------------------------------------------------
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! Perform CCD calculation
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!------------------------------------------------------------------------
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if(doCCD) then
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call cpu_time(start_CC)
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call CCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF)
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call cpu_time(end_CC)
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t_CC = end_CC - start_CC
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CCD = ',t_CC,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform DCD calculation
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!------------------------------------------------------------------------
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if(doDCD) then
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call cpu_time(start_CC)
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call DCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR, &
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ERI,ENuc,EHF,epsHF)
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call cpu_time(end_CC)
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t_CC = end_CC - start_CC
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for DCD = ',t_CC,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform CCSD or CCSD(T) calculation
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!------------------------------------------------------------------------
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if(doCCSDT) doCCSD = .true.
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if(doCCSD) then
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call cpu_time(start_CC)
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call CCSD(maxSCF,thresh,max_diis,doCCSDT,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF)
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call cpu_time(end_CC)
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t_CC = end_CC - start_CC
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CCSD or CCSD(T)= ',t_CC,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform direct ring CCD calculation
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!------------------------------------------------------------------------
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if(do_drCCD) then
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call cpu_time(start_CC)
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call drCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF)
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call cpu_time(end_CC)
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t_CC = end_CC - start_CC
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for direct ring CCD = ',t_CC,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform ring CCD calculation
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!------------------------------------------------------------------------
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if(do_rCCD) then
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call cpu_time(start_CC)
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call rCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF,epsHF)
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call cpu_time(end_CC)
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t_CC = end_CC - start_CC
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for rCCD = ',t_CC,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform crossed-ring CCD calculation
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!------------------------------------------------------------------------
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if(do_crCCD) then
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call cpu_time(start_CC)
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call crCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF)
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call cpu_time(end_CC)
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t_CC = end_CC - start_CC
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for crossed-ring CCD = ',t_CC,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform ladder CCD calculation
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!------------------------------------------------------------------------
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if(do_lCCD) then
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call cpu_time(start_CC)
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call lCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF)
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call cpu_time(end_CC)
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t_CC = end_CC - start_CC
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ladder CCD = ',t_CC,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform pair CCD calculation
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!------------------------------------------------------------------------
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if(dopCCD) then
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call cpu_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 cpu_time(end_CC)
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t_CC = end_CC - start_CC
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for pair CCD = ',t_CC,' seconds'
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write(*,*)
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end if
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end subroutine
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@ -1,5 +1,5 @@
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subroutine HF(doRHF,doUHF,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,vHF)
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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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@ -36,6 +36,8 @@ subroutine HF(doRHF,doUHF,doRMOM,doUMOM,unrestricted,maxSCF,thresh,max_diis,gues
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! Local variables
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double precision :: start_HF ,end_HF ,t_HF
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integer :: nSCF
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integer :: n_diis
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double precision :: ET
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@ -64,7 +66,6 @@ subroutine HF(doRHF,doUHF,doRMOM,doUMOM,unrestricted,maxSCF,thresh,max_diis,gues
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double precision,intent(out) :: epsHF(nBas)
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double precision,intent(out) :: cHF(nBas,nBas)
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double precision,intent(out) :: PHF(nBas,nBas)
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double precision,intent(out) :: vHF(nBas)
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double precision,intent(out) :: F(nBas,nBas)
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!------------------------------------------------------------------------
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@ -81,8 +82,14 @@ subroutine HF(doRHF,doUHF,doRMOM,doUMOM,unrestricted,maxSCF,thresh,max_diis,gues
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stop
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end if
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call wall_time(start_HF)
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call RHF(maxSCF,thresh,n_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nO,S,T,V,Hc,F,ERI,dipole_int,X,EHF,epsHF,cHF,PHF,vHF)
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nBas,nO,S,T,V,Hc,F,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 HF = ',t_HF,' seconds'
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write(*,*)
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end if
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@ -95,8 +102,14 @@ subroutine HF(doRHF,doUHF,doRMOM,doUMOM,unrestricted,maxSCF,thresh,max_diis,gues
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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 UHF(maxSCF,thresh,n_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,vHF)
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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 HF = ',t_HF,' seconds'
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write(*,*)
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end if
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@ -115,7 +128,7 @@ subroutine HF(doRHF,doUHF,doRMOM,doUMOM,unrestricted,maxSCF,thresh,max_diis,gues
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end if
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! call RMOM(maxSCF,thresh,n_diis,guess_type,nNuc,ZNuc,rNuc,ENuc, &
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! nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EHF,epsHF,cHF,PHF,vHF)
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! nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EHF,epsHF,cHF,PHF)
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end if
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@ -129,7 +142,7 @@ subroutine HF(doRHF,doUHF,doRMOM,doUMOM,unrestricted,maxSCF,thresh,max_diis,gues
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unrestricted = .true.
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! call UMOM(maxSCF,thresh,n_diis,guess_type,nNuc,ZNuc,rNuc,ENuc, &
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! nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EHF,epsHF,cHF,PHF,vHF)
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! nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EHF,epsHF,cHF,PHF)
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end if
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@ -1,5 +1,5 @@
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subroutine RHF(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nO,S,T,V,Hc,F,ERI,dipole_int,X,EHF,eps,c,P,Vx)
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nBas,nO,S,T,V,Hc,F,ERI,dipole_int,X,EHF,eps,c,P)
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! Perform restricted Hartree-Fock calculation
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@ -57,7 +57,6 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc
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double precision,intent(out) :: eps(nBas)
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double precision,intent(out) :: c(nBas,nBas)
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double precision,intent(out) :: P(nBas,nBas)
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double precision,intent(out) :: Vx(nBas)
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double precision,intent(out) :: F(nBas,nBas)
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! Hello world
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@ -200,8 +199,4 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc
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call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int,dipole)
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call print_RHF(nBas,nO,eps,C,ENuc,ET,EV,EJ,EK,EHF,dipole)
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! Compute Vx for post-HF calculations
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call mo_fock_exchange_potential(nBas,c,P,ERI,Vx)
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end subroutine
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@ -1,5 +1,5 @@
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subroutine UHF(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,EUHF,e,c,P,Vx)
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nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EUHF,e,c,P)
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! Perform unrestricted Hartree-Fock calculation
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@ -61,7 +61,6 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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double precision,intent(out) :: e(nBas,nspin)
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double precision,intent(out) :: c(nBas,nBas,nspin)
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double precision,intent(out) :: P(nBas,nBas,nspin)
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double precision,intent(out) :: Vx(nBas,nspin)
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! Hello world
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@ -252,10 +251,4 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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call dipole_moment(nBas,P(:,:,1)+P(:,:,2),nNuc,ZNuc,rNuc,dipole_int,dipole)
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call print_UHF(nBas,nO,S,e,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole)
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! Compute Vx for post-HF calculations
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do ispin=1,nspin
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call mo_fock_exchange_potential(nBas,c(:,:,ispin),P(:,:,ispin),ERI,Vx(:,ispin))
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end do
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end subroutine
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@ -27,6 +27,8 @@ subroutine MP(doMP2,doMP3,unrestricted,regularize,nBas,nC,nO,nV,nR,ERI,ERI_aaaa,
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! Local variables
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double precision :: start_MP ,end_MP ,t_MP
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! Output variables
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!------------------------------------------------------------------------
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@ -35,15 +37,17 @@ subroutine MP(doMP2,doMP3,unrestricted,regularize,nBas,nC,nO,nV,nR,ERI,ERI_aaaa,
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if(doMP2) then
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call cpu_time(start_MP)
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if(unrestricted) then
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call UMP2(nBas,nC,nO,nV,nR,ERI_aaaa,ERI_aabb,ERI_bbbb,ENuc,EHF,epsHF)
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else
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call MP2(regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF)
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end if
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call cpu_time(end_MP)
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t_MP = end_MP - start_MP
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MP2 = ',t_MP,' seconds'
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write(*,*)
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end if
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@ -53,16 +57,19 @@ subroutine MP(doMP2,doMP3,unrestricted,regularize,nBas,nC,nO,nV,nR,ERI,ERI_aaaa,
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if(doMP3) then
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if(unrestricted) then
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call cpu_time(start_MP)
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if(unrestricted) then
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write(*,*) 'MP3 NYI for UHF reference'
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stop
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else
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call MP3(nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF)
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end if
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call cpu_time(end_MP)
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t_MP = end_MP - start_MP
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MP2 = ',t_MP,' seconds'
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write(*,*)
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end if
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@ -8,7 +8,7 @@ program QuAcK
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logical :: dostab
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logical :: doKS
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logical :: doMP,doMP2,doMP3
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logical :: doCCD,dopCCD,doDCD,doCCSD,doCCSDT
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logical :: doCC,doCCD,dopCCD,doDCD,doCCSD,doCCSDT
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logical :: do_drCCD,do_rCCD,do_crCCD,do_lCCD
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logical :: doCIS,doCIS_D,doCID,doCISD,doFCI
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logical :: dophRPA,dophRPAx,docrRPA,doppRPA
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@ -369,138 +369,26 @@ program QuAcK
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call cpu_time(end_MP)
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t_MP = end_MP - start_MP
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MP2 = ',t_MP,' seconds'
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MP = ',t_MP,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform CCD calculation
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! Coupled-cluster module
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!------------------------------------------------------------------------
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if(doCCD) then
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doCC = doCCD .or. dopCCD .or. doDCD .or. doCCSD .or. doCCSDT
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if(doCC) then
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call cpu_time(start_CC)
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call CCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF)
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call CC(doCCD,dopCCD,doDCD,doCCSD,doCCSDT,do_drCCD,do_rCCD,do_crCCD,do_lCCD, &
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maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF)
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call cpu_time(end_CC)
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t_CC = end_CC - start_CC
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CCD = ',t_CC,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform DCD calculation
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!------------------------------------------------------------------------
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if(doDCD) then
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call cpu_time(start_CC)
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call DCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR, &
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ERI_MO,ENuc,EHF,epsHF)
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call cpu_time(end_CC)
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t_CC = end_CC - start_CC
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for DCD = ',t_CC,' seconds'
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write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform CCSD or CCSD(T) calculation
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doCCSDT) doCCSD = .true.
|
||||
|
||||
if(doCCSD) then
|
||||
|
||||
call cpu_time(start_CC)
|
||||
call CCSD(maxSCF_CC,thresh_CC,n_diis_CC,doCCSDT,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF)
|
||||
call cpu_time(end_CC)
|
||||
|
||||
t_CC = end_CC - start_CC
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CCSD or CCSD(T)= ',t_CC,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform direct ring CCD calculation
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(do_drCCD) then
|
||||
|
||||
call cpu_time(start_CC)
|
||||
call drCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF)
|
||||
call cpu_time(end_CC)
|
||||
|
||||
t_CC = end_CC - start_CC
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for direct ring CCD = ',t_CC,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform ring CCD calculation
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(do_rCCD) then
|
||||
|
||||
call cpu_time(start_CC)
|
||||
call rCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF,epsHF)
|
||||
call cpu_time(end_CC)
|
||||
|
||||
t_CC = end_CC - start_CC
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for rCCD = ',t_CC,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform crossed-ring CCD calculation
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(do_crCCD) then
|
||||
|
||||
call cpu_time(start_CC)
|
||||
call crCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF)
|
||||
call cpu_time(end_CC)
|
||||
|
||||
t_CC = end_CC - start_CC
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for crossed-ring CCD = ',t_CC,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform ladder CCD calculation
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(do_lCCD) then
|
||||
|
||||
call cpu_time(start_CC)
|
||||
call lCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF)
|
||||
call cpu_time(end_CC)
|
||||
|
||||
t_CC = end_CC - start_CC
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ladder CCD = ',t_CC,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform pair CCD calculation
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(dopCCD) then
|
||||
|
||||
call cpu_time(start_CC)
|
||||
call pCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF)
|
||||
call cpu_time(end_CC)
|
||||
|
||||
t_CC = end_CC - start_CC
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for pair CCD = ',t_CC,' seconds'
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CC = ',t_CC,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
Loading…
Reference in New Issue
Block a user