PTEROSOR/QuAcK
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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, & doACFDT,exchange_kernel,doXBS, &
dophBSE,dophBSE2,doppBSE,dBSE,dTDA) dophBSE,dophBSE2,doppBSE,dBSE,dTDA)
!---------------------------------------------------! !-----------------------------------------------!
! Read input information ! ! Read input information !
!---------------------------------------------------! !-----------------------------------------------!
! nC = number of core orbitals ! ! nC = number of core orbitals !
! nO = number of occupied orbitals ! ! nO = number of occupied orbitals !
! nV = number of virtual orbitals (see below) ! ! nV = number of virtual orbitals (see below) !
! nR = number of Rydberg orbitals ! ! nR = number of Rydberg orbitals !
! nBas = number of basis functions in AOs ! ! nBas = number of basis functions !
! nOrb = number of basis functions in MOs ! ! nOrb = number of orbitals !
!---------------------------------------------------! !-----------------------------------------------!
call read_molecule(nNuc,nO,nC,nR) call read_molecule(nNuc,nO,nC,nR)
allocate(ZNuc(nNuc),rNuc(nNuc,ncart)) allocate(ZNuc(nNuc),rNuc(nNuc,ncart))
@ -147,7 +147,7 @@ program QuAcK
! Read basis set information from PySCF ! ! 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 ! ! 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 ! Read basis set information from PySCF
@ -14,23 +14,23 @@ subroutine read_basis_pyscf(nBas_AOs, nO, nV)
! Output variables ! Output variables
integer,intent(out) :: nV(nspin) integer,intent(out) :: nV(nspin)
integer,intent(out) :: nBas_AOs integer,intent(out) :: nBas
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Primary basis set information ! Primary basis set information
!------------------------------------------------------------------------ !------------------------------------------------------------------------
open(unit=3,file='int/nBas.dat') open(unit=3,file='int/nBas.dat')
read(3, *) nBas_AOs read(3, *) nBas
close(unit=3) close(unit=3)
! write(*,'(A38)') '--------------------------------------' ! 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(*,'(A38)') '--------------------------------------'
! write(*,*) ! write(*,*)
! Number of virtual orbitals ! Number of virtual orbitals
nV(:) = nBas_AOs - nO(:) nV(:) = nBas - nO(:)
end subroutine end subroutine