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clean up format

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This commit is contained in:
Pierre-Francois Loos 2024-09-01 21:42:10 +02:00
parent 9d2a6eee0b
commit 0f9846b4f2
2 changed files with 16 additions and 16 deletions
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22
src/QuAcK/QuAcK.f90
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@ -125,16 +125,16 @@ program QuAcK
doACFDT,exchange_kernel,doXBS, &
dophBSE,dophBSE2,doppBSE,dBSE,dTDA)
!---------------------------------------------------!
! Read input information !
!---------------------------------------------------!
! nC = number of core orbitals !
! nO = number of occupied orbitals !
! nV = number of virtual orbitals (see below) !
! nR = number of Rydberg orbitals !
! nBas = number of basis functions in AOs !
! nOrb = number of basis functions in MOs !
!---------------------------------------------------!
!-----------------------------------------------!
! Read input information !
!-----------------------------------------------!
! nC = number of core orbitals !
! nO = number of occupied orbitals !
! nV = number of virtual orbitals (see below) !
! nR = number of Rydberg orbitals !
! nBas = number of basis functions !
! nOrb = number of orbitals !
!-----------------------------------------------!
call read_molecule(nNuc,nO,nC,nR)
allocate(ZNuc(nNuc),rNuc(nNuc,ncart))
@ -147,7 +147,7 @@ program QuAcK
! Read basis set information from PySCF !
!---------------------------------------!
call read_basis_pyscf(nBas, nO, nV)
call read_basis_pyscf(nBas,nO,nV)
!--------------------------------------!
! Read one- and two-electron integrals !

10
src/utils/read_basis_pyscf.f90
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@ -1,4 +1,4 @@
subroutine read_basis_pyscf(nBas_AOs, nO, nV)
subroutine read_basis_pyscf(nBas,nO,nV)
! Read basis set information from PySCF
@ -14,23 +14,23 @@ subroutine read_basis_pyscf(nBas_AOs, nO, nV)
! Output variables
integer,intent(out) :: nV(nspin)
integer,intent(out) :: nBas_AOs
integer,intent(out) :: nBas
!------------------------------------------------------------------------
! Primary basis set information
!------------------------------------------------------------------------
open(unit=3,file='int/nBas.dat')
read(3, *) nBas_AOs
read(3, *) nBas
close(unit=3)
! write(*,'(A38)') '--------------------------------------'
! write(*,'(A38,1X,I16)') 'Number of basis functions (AOs)', nBas_AOs
! write(*,'(A38,1X,I16)') 'Number of basis functions (AOs)', nBas
! write(*,'(A38)') '--------------------------------------'
! write(*,*)
! Number of virtual orbitals
nV(:) = nBas_AOs - nO(:)
nV(:) = nBas - nO(:)
end subroutine