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https://github.com/pfloos/quack
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introduce nBas_MOs in RCC
This commit is contained in:
Abdallah Ammar
parent
a4eb01b589
commit
e91ef9dfeb
@ -1,5 +1,8 @@
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subroutine RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,dolCCD, &
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maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,Hc,ERI,ENuc,ERHF,eHF,cHF)
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! ---
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subroutine RCC(dotest, doCCD, dopCCD, doDCD, doCCSD, doCCSDT, dodrCCD, dorCCD, docrCCD, dolCCD, &
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maxSCF, thresh, max_diis, nBas_AOs, nBas_MOs, nC, nO, nV, nR, Hc, ERI, ENuc, ERHF, eHF, cHF)
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! Coupled-cluster module
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@ -24,17 +27,17 @@ subroutine RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,d
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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) :: nBas_AOs, nBas_MOs
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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) :: ERHF
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: cHF(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: eHF(nBas_MOs)
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double precision,intent(in) :: cHF(nBas_AOs,nBas_MOs)
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double precision,intent(in) :: Hc(nBas_AOs,nBas_AOs)
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double precision,intent(in) :: ERI(nBas_MOs,nBas_MOs,nBas_MOs,nBas_MOs)
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! Local variables
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@ -47,11 +50,11 @@ subroutine RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,d
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if(doCCD) then
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call wall_time(start_CC)
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call CCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
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call CCD(dotest,maxSCF,thresh,max_diis,nBas_MOs,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
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call wall_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(*,'(A65,1X,F9.3,A8)') 'Total wall time for CCD = ',t_CC,' seconds'
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write(*,*)
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end if
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@ -63,12 +66,11 @@ subroutine RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,d
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if(doDCD) then
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call wall_time(start_CC)
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call DCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR, &
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ERI,ENuc,ERHF,eHF)
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call DCD(dotest,maxSCF,thresh,max_diis,nBas_MOs,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
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call wall_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(*,'(A65,1X,F9.3,A8)') 'Total wall time for DCD = ',t_CC,' seconds'
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write(*,*)
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end if
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@ -82,11 +84,11 @@ subroutine RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,d
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if(doCCSD) then
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call wall_time(start_CC)
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call CCSD(dotest,maxSCF,thresh,max_diis,doCCSDT,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
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call CCSD(dotest,maxSCF,thresh,max_diis,doCCSDT,nBas_MOs,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
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call wall_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(*,'(A65,1X,F9.3,A8)') 'Total wall time for CCSD or CCSD(T)= ',t_CC,' seconds'
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write(*,*)
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end if
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@ -98,11 +100,11 @@ subroutine RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,d
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if(dodrCCD) then
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call wall_time(start_CC)
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call drCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
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call drCCD(dotest,maxSCF,thresh,max_diis,nBas_MOs,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
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call wall_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(*,'(A65,1X,F9.3,A8)') 'Total wall time for direct ring CCD = ',t_CC,' seconds'
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write(*,*)
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end if
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@ -114,11 +116,11 @@ subroutine RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,d
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if(dorCCD) then
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call wall_time(start_CC)
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call rCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
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call rCCD(dotest,maxSCF,thresh,max_diis,nBas_MOs,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
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call wall_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(*,'(A65,1X,F9.3,A8)') 'Total wall time for rCCD = ',t_CC,' seconds'
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write(*,*)
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end if
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@ -130,11 +132,11 @@ subroutine RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,d
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if(docrCCD) then
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call wall_time(start_CC)
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call crCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
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call crCCD(dotest,maxSCF,thresh,max_diis,nBas_MOs,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
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call wall_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(*,'(A65,1X,F9.3,A8)') 'Total wall time for crossed-ring CCD = ',t_CC,' seconds'
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write(*,*)
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end if
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@ -146,11 +148,11 @@ subroutine RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,d
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if(dolCCD) then
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call wall_time(start_CC)
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call lCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
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call lCCD(dotest,maxSCF,thresh,max_diis,nBas_MOs,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
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call wall_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(*,'(A65,1X,F9.3,A8)') 'Total wall time for ladder CCD = ',t_CC,' seconds'
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write(*,*)
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end if
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@ -162,11 +164,12 @@ subroutine RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,d
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if(dopCCD) then
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call wall_time(start_CC)
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call pCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,Hc,ERI,ENuc,ERHF,eHF,cHF)
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call pCCD(dotest, maxSCF, thresh, max_diis, nBas_AOs, nBas_MOs, &
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nC, nO, nV, nR, Hc, ERI, ENuc, ERHF, eHF, cHF)
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call wall_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(*,'(A65,1X,F9.3,A8)') 'Total wall time for pair CCD = ',t_CC,' seconds'
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write(*,*)
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end if
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@ -1,4 +1,8 @@
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subroutine pCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,Hc,ERI,ENuc,ERHF,eHF,cHF)
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! ---
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subroutine pCCD(dotest, maxSCF, thresh, max_diis, nBas_AOs, nBas_MOs, &
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nC, nO, nV, nR, Hc, ERI, ENuc, ERHF, eHF, cHF)
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! pair CCD module
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@ -12,12 +16,12 @@ subroutine pCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,Hc,ERI,ENuc,ERHF,
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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,nC,nO,nV,nR
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integer,intent(in) :: nBas_AOs, nBas_MOs, nC, nO, nV, nR
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double precision,intent(in) :: ENuc,ERHF
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: cHF(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: eHF(nBas_MOs)
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double precision,intent(in) :: cHF(nBas_AOs,nBas_MOs)
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double precision,intent(in) :: Hc(nBas_AOs,nBas_AOs)
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double precision,intent(in) :: ERI(nBas_MOs,nBas_MOs,nBas_MOs,nBas_MOs)
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! Local variables
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@ -90,7 +94,7 @@ subroutine pCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,Hc,ERI,ENuc,ERHF,
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allocate(eO(O),eV(V),delta_OV(O,V))
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eO(:) = eHF(nC+1:nO)
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eV(:) = eHF(nO+1:nBas-nR)
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eV(:) = eHF(nO+1:nBas_MOs-nR)
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call form_delta_OV(nC,nO,nV,nR,eO,eV,delta_OV)
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@ -486,8 +490,10 @@ subroutine pCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,Hc,ERI,ENuc,ERHF,
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! Compute electronic energy
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! TODO
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! adapt for nO, nC
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allocate(h(N,N))
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h = matmul(transpose(cHF),matmul(Hc,cHF))
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h = matmul(transpose(cHF), matmul(Hc, cHF))
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E1 = 0d0
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E2 = 0d0
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@ -41,7 +41,7 @@ subroutine RMP(dotest,doMP2,doMP3,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
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call wall_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 wall time for MP2 = ',t_MP,' seconds'
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write(*,*)
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end if
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@ -57,7 +57,7 @@ subroutine RMP(dotest,doMP2,doMP3,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
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call wall_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 wall time for MP2 = ',t_MP,' seconds'
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write(*,*)
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end if
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