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https://github.com/pfloos/quack
synced 2024-12-23 04:43:42 +01:00
change compiler to gfortran and read basis to be compatible with GoDuck.sh
This commit is contained in:
Antoine Marie
parent
545b5fb5e2
commit
86e9ee3dd6
@ -78,8 +78,8 @@ FIX_ORDER_OF_LIBS=-Wl,--start-group
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if sys.platform in ["linux", "linux2"]:
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# compiler = compile_gfortran_linux
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compiler = compile_ifort_linux
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compiler = compile_gfortran_linux
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# compiler = compile_ifort_linux
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elif sys.platform == "darwin":
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compiler = compile_gfortran_mac
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else:
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@ -52,135 +52,135 @@ subroutine read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KSh
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!------------------------------------------------------------------------
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! Loop over atoms
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!------------------------------------------------------------------------
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! do i=1,nNuc
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do i=1,nNuc
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! read(2,*) iNuc,nShAt
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! write(*,'(A28,1X,I16)') 'Atom n. ',iNuc
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! write(*,'(A28,1X,I16)') 'number of shells ',nShAt
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! write(*,'(A28)') '------------------'
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read(2,*) iNuc,nShAt
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write(*,'(A28,1X,I16)') 'Atom n. ',iNuc
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write(*,'(A28,1X,I16)') 'number of shells ',nShAt
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write(*,'(A28)') '------------------'
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! !------------------------------------------------------------------------
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! ! Loop over shells
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! !------------------------------------------------------------------------
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! do j=1,nShAt
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!------------------------------------------------------------------------
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! Loop over shells
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!------------------------------------------------------------------------
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do j=1,nShAt
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! nShell = nShell + 1
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nShell = nShell + 1
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! ! Basis function centers
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! Basis function centers
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! do k=1,ncart
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! CenterShell(nShell,k) = rNuc(iNuc,k)
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! enddo
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do k=1,ncart
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CenterShell(nShell,k) = rNuc(iNuc,k)
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enddo
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! ! Shell type and contraction degree
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! Shell type and contraction degree
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! read(2,*) shelltype,KShell(nShell)
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read(2,*) shelltype,KShell(nShell)
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! select case (shelltype)
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! case ("S")
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select case (shelltype)
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case ("S")
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! TotAngMomShell(nShell) = 0
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! write(*,'(A28,1X,I16)') 's-type shell with K = ',KShell(nShell)
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TotAngMomShell(nShell) = 0
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write(*,'(A28,1X,I16)') 's-type shell with K = ',KShell(nShell)
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! case ("P")
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case ("P")
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! TotAngMomShell(nShell) = 1
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! write(*,'(A28,1X,I16)') 'p-type shell with K = ',KShell(nShell)
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TotAngMomShell(nShell) = 1
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write(*,'(A28,1X,I16)') 'p-type shell with K = ',KShell(nShell)
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! case ("D")
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case ("D")
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! TotAngMomShell(nShell) = 2
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! write(*,'(A28,1X,I16)') 'd-type shell with K = ',KShell(nShell)
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TotAngMomShell(nShell) = 2
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write(*,'(A28,1X,I16)') 'd-type shell with K = ',KShell(nShell)
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! case ("F")
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case ("F")
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! TotAngMomShell(nShell) = 3
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! write(*,'(A28,1X,I16)') 'f-type shell with K = ',KShell(nShell)
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TotAngMomShell(nShell) = 3
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write(*,'(A28,1X,I16)') 'f-type shell with K = ',KShell(nShell)
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! case ("G")
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case ("G")
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! TotAngMomShell(nShell) = 4
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! write(*,'(A28,1X,I16)') 'g-type shell with K = ',KShell(nShell)
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TotAngMomShell(nShell) = 4
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write(*,'(A28,1X,I16)') 'g-type shell with K = ',KShell(nShell)
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! case ("H")
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case ("H")
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! TotAngMomShell(nShell) = 5
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! write(*,'(A28,1X,I16)') 'h-type shell with K = ',KShell(nShell)
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TotAngMomShell(nShell) = 5
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write(*,'(A28,1X,I16)') 'h-type shell with K = ',KShell(nShell)
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! case ("I")
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case ("I")
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! TotAngMomShell(nShell) = 6
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! write(*,'(A28,1X,I16)') 'i-type shell with K = ',KShell(nShell)
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TotAngMomShell(nShell) = 6
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write(*,'(A28,1X,I16)') 'i-type shell with K = ',KShell(nShell)
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! case ("J")
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case ("J")
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! TotAngMomShell(nShell) = 7
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! write(*,'(A28,1X,I16)') 'j-type shell with K = ',KShell(nShell)
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TotAngMomShell(nShell) = 7
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write(*,'(A28,1X,I16)') 'j-type shell with K = ',KShell(nShell)
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! case default
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case default
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! call print_warning('!!! Angular momentum too high !!!')
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! stop
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call print_warning('!!! Angular momentum too high !!!')
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stop
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! end select
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end select
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! ! Read exponents and contraction coefficients
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! Read exponents and contraction coefficients
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! write(*,'(A28,1X,A16,A16)') '','Exponents','Contraction'
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! do k=1,Kshell(nShell)
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! read(2,*) kk,ExpShell(nShell,k),DShell(nShell,k)
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! write(*,'(A28,1X,F16.10,F16.10)') '',ExpShell(nShell,k),DShell(nShell,k)
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! enddo
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write(*,'(A28,1X,A16,A16)') '','Exponents','Contraction'
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do k=1,Kshell(nShell)
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read(2,*) kk,ExpShell(nShell,k),DShell(nShell,k)
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write(*,'(A28,1X,F16.10,F16.10)') '',ExpShell(nShell,k),DShell(nShell,k)
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enddo
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! min_exponent(iNuc,TotAngMomShell(nShell)+1) &
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! = min(min_exponent(iNuc,TotAngMomShell(nShell)+1),minval(ExpShell(nShell,1:KShell(nShell))))
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! max_exponent(iNuc) = max(max_exponent(iNuc),maxval(ExpShell(nShell,:)))
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! max_ang_mom(iNuc) = max(max_ang_mom(iNuc),TotAngMomShell(nShell))
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min_exponent(iNuc,TotAngMomShell(nShell)+1) &
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= min(min_exponent(iNuc,TotAngMomShell(nShell)+1),minval(ExpShell(nShell,1:KShell(nShell))))
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max_exponent(iNuc) = max(max_exponent(iNuc),maxval(ExpShell(nShell,:)))
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max_ang_mom(iNuc) = max(max_ang_mom(iNuc),TotAngMomShell(nShell))
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! enddo
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! !------------------------------------------------------------------------
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! ! End loop over shells
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! !------------------------------------------------------------------------
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enddo
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!------------------------------------------------------------------------
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! End loop over shells
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!------------------------------------------------------------------------
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! write(*,'(A28)') '------------------'
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write(*,'(A28)') '------------------'
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! ! print*,'maximum angular momemtum for atom n. ',iNuc,' = '
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! ! print*,max_ang_mom(iNuc)
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! ! print*,'maximum exponent for atom n. ',iNuc,' = '
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! ! print*,max_exponent(iNuc)
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! ! print*,'minimum exponent for atom n. ',iNuc,' = '
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! ! print*,min_exponent(iNuc,1:max_ang_mom(iNuc)+1)
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! print*,'maximum angular momemtum for atom n. ',iNuc,' = '
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! print*,max_ang_mom(iNuc)
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! print*,'maximum exponent for atom n. ',iNuc,' = '
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! print*,max_exponent(iNuc)
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! print*,'minimum exponent for atom n. ',iNuc,' = '
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! print*,min_exponent(iNuc,1:max_ang_mom(iNuc)+1)
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! enddo
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! !------------------------------------------------------------------------
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! ! End loop over atoms
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! !------------------------------------------------------------------------
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enddo
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!------------------------------------------------------------------------
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! End loop over atoms
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!------------------------------------------------------------------------
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! ! Total number of shells
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! Total number of shells
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! write(*,'(A28,1X,I16)') 'Number of shells',nShell
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! write(*,'(A28)') '------------------'
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! write(*,*)
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write(*,'(A28,1X,I16)') 'Number of shells',nShell
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write(*,'(A28)') '------------------'
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write(*,*)
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! ! Close file with basis set specification
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! Close file with basis set specification
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! close(unit=2)
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close(unit=2)
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! Calculate number of basis functions
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Calculate number of basis functions
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! nBas = 0
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! do iShell=1,nShell
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! nBas = nBas + (TotAngMomShell(iShell)*TotAngMomShell(iShell) + 3*TotAngMomShell(iShell) + 2)/2
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! enddo
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nBas = 0
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do iShell=1,nShell
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nBas = nBas + (TotAngMomShell(iShell)*TotAngMomShell(iShell) + 3*TotAngMomShell(iShell) + 2)/2
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enddo
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! write(*,'(A28)') '------------------'
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! write(*,'(A28,1X,I16)') 'Number of basis functions',NBas
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! write(*,'(A28)') '------------------'
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! write(*,*)
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write(*,'(A28)') '------------------'
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write(*,'(A28,1X,I16)') 'Number of basis functions',NBas
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write(*,'(A28)') '------------------'
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write(*,*)
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open(unit=3,file='int/nBas.dat')
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read(3,*) nBas
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close(unit=3)
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! open(unit=3,file='int/nBas.dat')
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! read(3,*) nBas
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! close(unit=3)
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! Number of virtual orbitals
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