mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:35:36 +01:00
absolute PATH in Fortran I/O
This commit is contained in:
Abdallah Ammar
parent
a6bc29e958
commit
52894ba30e
@ -155,5 +155,5 @@ else:
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#Execute the QuAcK fortran program
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print(QuAcK_dir)
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subprocess.call(QuAcK_dir+'/bin/QuAcK')
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subprocess.call([QuAcK_dir + '/bin/QuAcK', working_dir])
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@ -71,6 +71,16 @@ program QuAcK
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logical :: dotest,doRtest,doUtest,doGtest
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character(len=256) :: working_dir
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! Check if the right number of arguments is provided
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if(command_argument_count() < 1) then
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print *, "No working directory provided."
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stop
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else
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call get_command_argument(1, working_dir)
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endif
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!-------------!
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! Hello World !
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!-------------!
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@ -95,7 +105,8 @@ program QuAcK
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! Method selection !
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!------------------!
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call read_methods(doRHF,doUHF,doGHF,doROHF, &
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call read_methods(working_dir, &
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doRHF,doUHF,doGHF,doROHF, &
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doMP2,doMP3, &
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doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
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dodrCCD,dorCCD,docrCCD,dolCCD, &
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@ -112,7 +123,8 @@ program QuAcK
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! Read options for methods !
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!--------------------------!
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call read_options(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,dostab,dosearch, &
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call read_options(working_dir, &
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maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,dostab,dosearch, &
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reg_MP, &
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maxSCF_CC,thresh_CC,max_diis_CC, &
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TDA,spin_conserved,spin_flip, &
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@ -133,18 +145,18 @@ program QuAcK
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! nOrb = number of orbitals !
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!------------------------------------!
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call read_molecule(nNuc,nO,nC,nR)
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call read_molecule(working_dir,nNuc,nO,nC,nR)
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allocate(ZNuc(nNuc),rNuc(nNuc,ncart))
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! Read geometry
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call read_geometry(nNuc,ZNuc,rNuc,ENuc)
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call read_geometry(working_dir,nNuc,ZNuc,rNuc,ENuc)
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!---------------------------------------!
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! Read basis set information from PySCF !
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!---------------------------------------!
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call read_basis_pyscf(nBas,nO,nV)
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call read_basis_pyscf(working_dir,nBas,nO,nV)
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!--------------------------------------!
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! Read one- and two-electron integrals !
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@ -163,8 +175,8 @@ program QuAcK
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call wall_time(start_int)
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call read_integrals(nBas,S,T,V,Hc,ERI_AO)
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call read_dipole_integrals(nBas,dipole_int_AO)
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call read_integrals(working_dir,nBas,S,T,V,Hc,ERI_AO)
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call read_dipole_integrals(working_dir,nBas,dipole_int_AO)
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call wall_time(end_int)
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@ -1,4 +1,5 @@
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subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
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subroutine read_methods(working_dir, &
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doRHF,doUHF,doGHF,doROHF, &
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doMP2,doMP3, &
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doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
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do_drCCD,do_rCCD,do_crCCD,do_lCCD, &
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@ -17,6 +18,10 @@ subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
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! Input variables
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character(len=256),intent(in) :: working_dir
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! Output variables
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logical,intent(out) :: doRHF,doUHF,doGHF,doROHF
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logical,intent(out) :: doMP2,doMP3
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logical,intent(out) :: doCCD,dopCCD,doDCD,doCCSD,doCCSDT
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@ -33,10 +38,19 @@ subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
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! Local variables
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character(len=1) :: ans1,ans2,ans3,ans4,ans5,ans6
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integer :: status
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character(len=256) :: file_path
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! Open file with method specification
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open(unit=1,file='input/methods')
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file_path = trim(working_dir) // '/input/methods'
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open(unit=1, file=file_path, status='old', action='read', iostat=status)
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if(status /= 0) then
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print *, "Error opening file: ", file_path
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stop
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else
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! Read mean-field methods
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@ -195,8 +209,9 @@ subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
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if(ans2 == 'T') doUtest = .true.
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if(ans3 == 'T') doGtest = .true.
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! Close file
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endif
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! Close file
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close(unit=1)
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end subroutine
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@ -1,4 +1,5 @@
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subroutine read_options(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,dostab,dosearch, &
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subroutine read_options(working_dir, &
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maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,dostab,dosearch, &
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reg_MP, &
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maxSCF_CC,thresh_CC,max_diis_CC, &
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TDA,spin_conserved,spin_flip, &
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@ -14,6 +15,10 @@ subroutine read_options(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shi
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! Input variables
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character(len=256),intent(in) :: working_dir
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! Output variables
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integer,intent(out) :: maxSCF_HF
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double precision,intent(out) :: thresh_HF
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integer,intent(out) :: max_diis_HF
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@ -70,10 +75,20 @@ subroutine read_options(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shi
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! Local variables
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character(len=1) :: ans1,ans2,ans3,ans4,ans5
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integer :: status
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character(len=256) :: file_path
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! Open file with method specification
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open(unit=1,file='input/options')
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file_path = trim(working_dir) // '/input/options'
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open(unit=1, file=file_path, status='old', action='read', iostat=status)
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if(status /= 0) then
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print *, "Error opening file: ", file_path
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stop
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else
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! Read HF options
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@ -202,8 +217,9 @@ subroutine read_options(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shi
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if(ans4 == 'T') dBSE = .true.
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if(ans5 == 'F') dTDA = .false.
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! Close file with options
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endif
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! Close file with options
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close(unit=1)
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end subroutine
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@ -1,4 +1,4 @@
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subroutine read_basis_pyscf(nBas,nO,nV)
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subroutine read_basis_pyscf(working_dir,nBas,nO,nV)
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! Read basis set information from PySCF
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@ -8,20 +8,36 @@ subroutine read_basis_pyscf(nBas,nO,nV)
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! Input variables
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integer,intent(in) :: nO(nspin)
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! Local variables
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character(len=256),intent(in) :: working_dir
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! Output variables
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integer,intent(out) :: nV(nspin)
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integer,intent(out) :: nBas
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! Local variables
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integer :: status
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character(len=256) :: file_path
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!------------------------------------------------------------------------
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! Primary basis set information
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!------------------------------------------------------------------------
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open(unit=3,file='int/nBas.dat')
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file_path = trim(working_dir) // '/int/nBas.dat'
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open(unit=3, file=file_path, status='old', action='read', iostat=status)
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if(status /= 0) then
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print *, "Error opening file: ", file_path
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stop
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else
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read(3, *) nBas
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endif
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close(unit=3)
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! write(*,'(A38)') '--------------------------------------'
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@ -1,4 +1,4 @@
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subroutine read_dipole_integrals(nBas,R)
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subroutine read_dipole_integrals(working_dir,nBas,R)
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! Read one-electron integrals related to dipole moment from files
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@ -8,6 +8,7 @@ subroutine read_dipole_integrals(nBas,R)
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! Input variables
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integer,intent(in) :: nBas
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character(len=256),intent(in) :: working_dir
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! Local variables
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@ -19,36 +20,83 @@ subroutine read_dipole_integrals(nBas,R)
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double precision,intent(out) :: R(nBas,nBas,ncart)
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integer :: status, ios
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character(len=256) :: file_path
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! Open file with integrals
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open(unit=21,file='int/x.dat')
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open(unit=22,file='int/y.dat')
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open(unit=23,file='int/z.dat')
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! Read (x,y,z) integrals
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R(:,:,:) = 0d0
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file_path = trim(working_dir) // '/int/x.dat'
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open(unit=21, file=file_path, status='old', action='read', iostat=status)
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if(status /= 0) then
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print *, "Error opening file: ", file_path
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stop
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else
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do
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read(21,*,end=21) mu,nu,Dip
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read(21,*,iostat=ios) mu,nu,Dip
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if(ios /= 0) exit
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R(mu,nu,1) = Dip
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R(nu,mu,1) = Dip
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end do
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21 close(unit=21)
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endif
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close(unit=21)
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! ---
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file_path = trim(working_dir) // '/int/y.dat'
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open(unit=22, file=file_path, status='old', action='read', iostat=status)
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if(status /= 0) then
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print *, "Error opening file: ", file_path
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stop
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else
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do
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read(22,*,end=22) mu,nu,Dip
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read(22,*,iostat=ios) mu,nu,Dip
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if(ios /= 0) exit
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R(mu,nu,2) = Dip
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R(nu,mu,2) = Dip
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end do
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22 close(unit=22)
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endif
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close(unit=22)
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! ---
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file_path = trim(working_dir) // '/int/z.dat'
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open(unit=23, file=file_path, status='old', action='read', iostat=status)
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if(status /= 0) then
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print *, "Error opening file: ", file_path
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stop
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else
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do
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read(23,*,end=23) mu,nu,Dip
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read(23,*,iostat=ios) mu,nu,Dip
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if(ios /= 0) exit
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R(mu,nu,3) = Dip
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R(nu,mu,3) = Dip
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end do
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23 close(unit=23)
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endif
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close(unit=23)
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! ---
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! Print results
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if(debug) then
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@ -1,10 +1,14 @@
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subroutine read_geometry(nNuc,ZNuc,rNuc,ENuc)
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subroutine read_geometry(working_dir,nNuc,ZNuc,rNuc,ENuc)
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! Read molecular geometry
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implicit none
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include 'parameters.h'
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! Input variables
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character(len=256),intent(in) :: working_dir
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! Ouput variables
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integer,intent(in) :: nNuc
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@ -20,12 +24,23 @@ subroutine read_geometry(nNuc,ZNuc,rNuc,ENuc)
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double precision,intent(out) :: ZNuc(nNuc),rNuc(nNuc,ncart),ENuc
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integer :: status
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character(len=256) :: file_path
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! Open file with geometry specification
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open(unit=10,file='input/molecule')
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open(unit=11,file='input/molecule.xyz')
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file_path = trim(working_dir) // '/input/molecule'
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open(unit=10, file=file_path, status='old', action='read', iostat=status)
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if(status /= 0) then
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print *, "Error opening file: ", file_path
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stop
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else
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! Read geometry and create xyz file for integrals
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open(unit=11,file=trim(working_dir) // '/input/molecule.xyz')
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read(10,*)
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read(10,*)
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@ -40,13 +55,32 @@ subroutine read_geometry(nNuc,ZNuc,rNuc,ENuc)
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ZNuc(i) = dble(element_number(El))
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end do
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! Compute nuclear repulsion energy
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close(unit=11)
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endif
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close(unit=10)
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! ---
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file_path = trim(working_dir) // '/int/ENuc.dat'
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open(unit=3, file=file_path, status='old', action='read', iostat=status)
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if(status /= 0) then
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print *, "Error opening file: ", file_path
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stop
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else
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ENuc = 0
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open(unit=3,file='int/ENuc.dat')
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read(3,*) ENuc
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endif
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close(unit=3)
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! Compute nuclear repulsion energy
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!ENuc = 0.d0
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!do i=1,nNuc-1
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! do j=i+1,nNuc
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! RAB = (rNuc(i,1)-rNuc(j,1))**2 + (rNuc(i,2)-rNuc(j,2))**2 + (rNuc(i,3)-rNuc(j,3))**2
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@ -54,9 +88,6 @@ subroutine read_geometry(nNuc,ZNuc,rNuc,ENuc)
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! end do
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!end do
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! Close file with geometry specification
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close(unit=10)
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close(unit=11)
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! Print geometry
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write(*,'(A28)') '------------------'
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@ -1,4 +1,4 @@
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subroutine read_integrals(nBas_AOs, S, T, V, Hc, G)
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subroutine read_integrals(working_dir,nBas_AOs,S,T,V,Hc,G)
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! Read one- and two-electron integrals from files
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@ -8,6 +8,7 @@ subroutine read_integrals(nBas_AOs, S, T, V, Hc, G)
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! Input variables
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integer,intent(in) :: nBas_AOs
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character(len=256),intent(in) :: working_dir
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! Local variables
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@ -24,6 +25,9 @@ subroutine read_integrals(nBas_AOs, S, T, V, Hc, G)
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double precision,intent(out) :: Hc(nBas_AOs,nBas_AOs)
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double precision,intent(out) :: G(nBas_AOs,nBas_AOs,nBas_AOs,nBas_AOs)
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integer :: status, ios
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character(len=256) :: file_path
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! Open file with integrals
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debug = .false.
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@ -32,46 +36,67 @@ subroutine read_integrals(nBas_AOs, S, T, V, Hc, G)
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print*, 'Scaling integrals by ',lambda
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open(unit=8 ,file='int/Ov.dat')
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open(unit=9 ,file='int/Kin.dat')
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open(unit=10,file='int/Nuc.dat')
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open(unit=21,file='int/x.dat')
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open(unit=22,file='int/y.dat')
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open(unit=23,file='int/z.dat')
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! ---
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! Read overlap integrals
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file_path = trim(working_dir) // '/int/Ov.dat'
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open(unit=8, file=file_path, status='old', action='read', iostat=status)
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if(status /= 0) then
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print *, "Error opening file: ", file_path
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stop
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else
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S(:,:) = 0d0
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do
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read(8,*,end=8) mu,nu,Ov
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read(8,*,iostat=ios) mu,nu,Ov
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if(ios /= 0) exit
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S(mu,nu) = Ov
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S(nu,mu) = Ov
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end do
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8 close(unit=8)
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endif
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close(unit=8)
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! ---
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! Read kinetic integrals
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file_path = trim(working_dir) // '/int/Kin.dat'
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open(unit=9, file=file_path, status='old', action='read', iostat=status)
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if(status /= 0) then
|
||||
print *, "Error opening file: ", file_path
|
||||
stop
|
||||
else
|
||||
T(:,:) = 0d0
|
||||
do
|
||||
read(9,*,end=9) mu,nu,Kin
|
||||
read(9,*,iostat=ios) mu,nu,Kin
|
||||
if(ios /= 0) exit
|
||||
T(mu,nu) = Kin
|
||||
T(nu,mu) = Kin
|
||||
end do
|
||||
9 close(unit=9)
|
||||
endif
|
||||
close(unit=9)
|
||||
|
||||
! ---
|
||||
|
||||
! Read nuclear integrals
|
||||
|
||||
file_path = trim(working_dir) // '/int/Nuc.dat'
|
||||
open(unit=10, file=file_path, status='old', action='read', iostat=status)
|
||||
if(status /= 0) then
|
||||
print *, "Error opening file: ", file_path
|
||||
stop
|
||||
else
|
||||
V(:,:) = 0d0
|
||||
do
|
||||
read(10,*,end=10) mu,nu,Nuc
|
||||
read(10,*,iostat=ios) mu,nu,Nuc
|
||||
if(ios /= 0) exit
|
||||
V(mu,nu) = Nuc
|
||||
V(nu,mu) = Nuc
|
||||
end do
|
||||
10 close(unit=10)
|
||||
endif
|
||||
close(unit=10)
|
||||
|
||||
! ---
|
||||
|
||||
! Define core Hamiltonian
|
||||
|
||||
Hc(:,:) = T(:,:) + V(:,:)
|
||||
|
||||
! Read 2e-integrals
|
||||
@ -94,9 +119,16 @@ subroutine read_integrals(nBas_AOs, S, T, V, Hc, G)
|
||||
! 11 close(unit=11)
|
||||
|
||||
! binary file
|
||||
open(unit=11, file='int/ERI.bin', form='unformatted', access='stream')
|
||||
file_path = trim(working_dir) // '/int/ERI.bin'
|
||||
open(unit=11, file=file_path, status='old', action='read', form='unformatted', access='stream', iostat=status)
|
||||
if(status /= 0) then
|
||||
print *, "Error opening file: ", file_path
|
||||
stop
|
||||
else
|
||||
read(11) G
|
||||
close(11)
|
||||
endif
|
||||
close(unit=11)
|
||||
|
||||
|
||||
|
||||
! Print results
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine read_molecule(nNuc,nO,nC,nR)
|
||||
subroutine read_molecule(working_dir,nNuc,nO,nC,nR)
|
||||
|
||||
! Read number of atoms and number of electrons
|
||||
|
||||
@ -11,6 +11,10 @@ subroutine read_molecule(nNuc,nO,nC,nR)
|
||||
integer :: nCore
|
||||
integer :: nRyd
|
||||
|
||||
! Input variables
|
||||
|
||||
character(len=256),intent(in) :: working_dir
|
||||
|
||||
! Output variables
|
||||
|
||||
integer,intent(out) :: nNuc
|
||||
@ -18,9 +22,20 @@ subroutine read_molecule(nNuc,nO,nC,nR)
|
||||
integer,intent(out) :: nC(nspin)
|
||||
integer,intent(out) :: nR(nspin)
|
||||
|
||||
integer :: status
|
||||
character(len=256) :: file_path
|
||||
|
||||
! Open file with geometry specification
|
||||
|
||||
open(unit=1,file='input/molecule')
|
||||
file_path = trim(working_dir) // '/input/molecule'
|
||||
open(unit=1, file=file_path, status='old', action='read', iostat=status)
|
||||
|
||||
if(status /= 0) then
|
||||
|
||||
print *, "Error opening file: ", file_path
|
||||
stop
|
||||
|
||||
else
|
||||
|
||||
! Read number of atoms and number of electrons
|
||||
|
||||
@ -55,8 +70,9 @@ subroutine read_molecule(nNuc,nO,nC,nR)
|
||||
write(*,'(A28)') '----------------------'
|
||||
write(*,*)
|
||||
|
||||
! Close file with geometry specification
|
||||
endif
|
||||
|
||||
! Close file with geometry specification
|
||||
close(unit=1)
|
||||
|
||||
end subroutine
|
||||
|
||||
Loading…
Reference in New Issue
Block a user