diff --git a/PyDuck.py b/PyDuck.py index 172bb59..00c533a 100644 --- a/PyDuck.py +++ b/PyDuck.py @@ -133,7 +133,5 @@ def write_tensor_to_file(tensor,size,file,cutoff=1e-15): subprocess.call(['rm', working_dir + '/int/ERI.dat']) write_tensor_to_file(eri_ao,norb,working_dir+'/int/ERI.dat') -subprocess.call(['rm', working_dir + '/int/MO.dat']) - #Execute the QuAcK fortran program subprocess.call(QuAcK_dir+'/bin/QuAcK') diff --git a/input/methods b/input/methods index 0189f66..8848a96 100644 --- a/input/methods +++ b/input/methods @@ -1,7 +1,7 @@ # RHF UHF RMOM UMOM KS - F T F F F + T F F F F # MP2* MP3 - T T + F F # CCD pCCD DCD CCSD CCSD(T) F F F F F # drCCD rCCD crCCD lCCD diff --git a/src/utils/read_MOs.f90 b/src/utils/read_MOs.f90 deleted file mode 100644 index d775fb9..0000000 --- a/src/utils/read_MOs.f90 +++ /dev/null @@ -1,58 +0,0 @@ -subroutine read_MOs(nBas,C,e,EJ) - -! Read normalization factor and MOs (coefficients and eigenvalues) - - implicit none - include 'parameters.h' - -! Input variables - - integer,intent(in) :: nBas - -! Local variables - - integer :: i,j - -! Output variables - - double precision,intent(out) :: EJ - double precision,intent(out) :: C(nBas,nBas),e(nBas) - -!------------------------------------------------------------------------ -! Primary basis set information -!------------------------------------------------------------------------ - -! Open file with basis set specification - - open(unit=3,file='input/MOs') - -! Read MO information - - read(3,*) EJ - - do i=1,nBas - read(3,*) (C(i,j),j=1,nBas) - enddo - - do i=1,nBas - read(3,*) e(i) - enddo - -! Print results - - write(*,'(A28)') '----------------------' - write(*,'(A28)') 'MO coefficients' - write(*,'(A28)') '----------------------' - call matout(nBas,nBas,C) - write(*,*) - write(*,'(A28)') '----------------------' - write(*,'(A28)') 'MO energies' - write(*,'(A28)') '----------------------' - call matout(nBas,1,e) - write(*,*) - -! Close file - - close(unit=3) - -end subroutine read_MOs