remove MO.dat

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')

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

src/utils/read_MOs.f90

@@ -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