From 0f9846b4f2c781d9c4c3105f893178e7004e3ec2 Mon Sep 17 00:00:00 2001 From: pfloos Date: Sun, 1 Sep 2024 21:42:10 +0200 Subject: [PATCH] clean up format --- src/QuAcK/QuAcK.f90 | 22 +++++++++++----------- src/utils/read_basis_pyscf.f90 | 10 +++++----- 2 files changed, 16 insertions(+), 16 deletions(-) diff --git a/src/QuAcK/QuAcK.f90 b/src/QuAcK/QuAcK.f90 index c6a77c9..ab1a2ff 100644 --- a/src/QuAcK/QuAcK.f90 +++ b/src/QuAcK/QuAcK.f90 @@ -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 ! diff --git a/src/utils/read_basis_pyscf.f90 b/src/utils/read_basis_pyscf.f90 index 42dfde2..f44d33b 100644 --- a/src/utils/read_basis_pyscf.f90 +++ b/src/utils/read_basis_pyscf.f90 @@ -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