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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@ -33,170 +38,180 @@ 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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! Read mean-field methods
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if(status /= 0) then
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doRHF = .false.
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doUHF = .false.
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doGHF = .false.
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doROHF = .false.
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print *, "Error opening file: ", file_path
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stop
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read(1,*)
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read(1,*) ans1,ans2,ans3,ans4
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if(ans1 == 'T') doRHF = .true.
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if(ans2 == 'T') doUHF = .true.
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if(ans3 == 'T') doGHF = .true.
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if(ans4 == 'T') doROHF = .true.
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else
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! Read MPn methods
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! Read mean-field methods
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doMP2 = .false.
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doMP3 = .false.
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doRHF = .false.
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doUHF = .false.
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doGHF = .false.
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doROHF = .false.
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read(1,*)
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read(1,*) ans1,ans2
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if(ans1 == 'T') doMP2 = .true.
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if(ans2 == 'T') doMP3 = .true.
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read(1,*)
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read(1,*) ans1,ans2,ans3,ans4
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if(ans1 == 'T') doRHF = .true.
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if(ans2 == 'T') doUHF = .true.
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if(ans3 == 'T') doGHF = .true.
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if(ans4 == 'T') doROHF = .true.
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! Read CC methods
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! Read MPn methods
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doCCD = .false.
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dopCCD = .false.
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doDCD = .false.
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doCCSD = .false.
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doCCSDT = .false.
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doMP2 = .false.
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doMP3 = .false.
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read(1,*)
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read(1,*) ans1,ans2,ans3,ans4,ans5
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if(ans1 == 'T') doCCD = .true.
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if(ans2 == 'T') dopCCD = .true.
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if(ans3 == 'T') doDCD = .true.
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if(ans4 == 'T') doCCSD = .true.
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if(ans5 == 'T') doCCSDT = .true.
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read(1,*)
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read(1,*) ans1,ans2
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if(ans1 == 'T') doMP2 = .true.
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if(ans2 == 'T') doMP3 = .true.
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! Read weird CC methods
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! Read CC methods
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do_drCCD = .false.
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do_rCCD = .false.
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do_crCCD = .false.
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do_lCCD = .false.
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doCCD = .false.
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dopCCD = .false.
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doDCD = .false.
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doCCSD = .false.
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doCCSDT = .false.
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read(1,*)
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read(1,*) ans1,ans2,ans3,ans4
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if(ans1 == 'T') do_drCCD = .true.
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if(ans2 == 'T') do_rCCD = .true.
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if(ans3 == 'T') do_crCCD = .true.
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if(ans4 == 'T') do_lCCD = .true.
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read(1,*)
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read(1,*) ans1,ans2,ans3,ans4,ans5
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if(ans1 == 'T') doCCD = .true.
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if(ans2 == 'T') dopCCD = .true.
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if(ans3 == 'T') doDCD = .true.
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if(ans4 == 'T') doCCSD = .true.
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if(ans5 == 'T') doCCSDT = .true.
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! Read CI methods
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! Read weird CC methods
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doCIS = .false.
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doCIS_D = .false.
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doCID = .false.
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doCISD = .false.
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doFCI = .false.
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do_drCCD = .false.
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do_rCCD = .false.
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do_crCCD = .false.
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do_lCCD = .false.
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read(1,*)
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read(1,*) ans1,ans2,ans3,ans4,ans5
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if(ans1 == 'T') doCIS = .true.
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if(ans2 == 'T') doCIS_D = .true.
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if(ans3 == 'T') doCID = .true.
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if(ans4 == 'T') doCISD = .true.
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if(ans5 == 'T') doFCI = .true.
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if(doCIS_D) doCIS = .true.
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read(1,*)
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read(1,*) ans1,ans2,ans3,ans4
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if(ans1 == 'T') do_drCCD = .true.
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if(ans2 == 'T') do_rCCD = .true.
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if(ans3 == 'T') do_crCCD = .true.
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if(ans4 == 'T') do_lCCD = .true.
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! Read RPA methods
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! Read CI methods
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dophRPA = .false.
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dophRPAx = .false.
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docrRPA = .false.
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doppRPA = .false.
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doCIS = .false.
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doCIS_D = .false.
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doCID = .false.
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doCISD = .false.
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doFCI = .false.
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read(1,*)
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read(1,*) ans1,ans2,ans3,ans4
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if(ans1 == 'T') dophRPA = .true.
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if(ans2 == 'T') dophRPAx = .true.
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if(ans3 == 'T') docrRPA = .true.
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if(ans4 == 'T') doppRPA = .true.
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read(1,*)
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read(1,*) ans1,ans2,ans3,ans4,ans5
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if(ans1 == 'T') doCIS = .true.
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if(ans2 == 'T') doCIS_D = .true.
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if(ans3 == 'T') doCID = .true.
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if(ans4 == 'T') doCISD = .true.
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if(ans5 == 'T') doFCI = .true.
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if(doCIS_D) doCIS = .true.
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! Read Green's function methods
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! Read RPA methods
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doG0F2 = .false.
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doevGF2 = .false.
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doqsGF2 = .false.
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doufG0F02 = .false.
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doG0F3 = .false.
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doevGF3 = .false.
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dophRPA = .false.
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dophRPAx = .false.
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docrRPA = .false.
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doppRPA = .false.
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read(1,*)
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read(1,*) ans1,ans2,ans3,ans4,ans5,ans6
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if(ans1 == 'T') doG0F2 = .true.
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if(ans2 == 'T') doevGF2 = .true.
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if(ans3 == 'T') doqsGF2 = .true.
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if(ans4 == 'T') doufG0F02 = .true.
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if(ans5 == 'T') doG0F3 = .true.
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if(ans6 == 'T') doevGF3 = .true.
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read(1,*)
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read(1,*) ans1,ans2,ans3,ans4
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if(ans1 == 'T') dophRPA = .true.
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if(ans2 == 'T') dophRPAx = .true.
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if(ans3 == 'T') docrRPA = .true.
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if(ans4 == 'T') doppRPA = .true.
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! Read GW methods
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! Read Green's function methods
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doG0W0 = .false.
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doevGW = .false.
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doqsGW = .false.
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doufG0W0 = .false.
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doufGW = .false.
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doG0F2 = .false.
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doevGF2 = .false.
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doqsGF2 = .false.
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doufG0F02 = .false.
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doG0F3 = .false.
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doevGF3 = .false.
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read(1,*)
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read(1,*) ans1,ans2,ans3,ans4,ans5
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if(ans1 == 'T') doG0W0 = .true.
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if(ans2 == 'T') doevGW = .true.
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if(ans3 == 'T') doqsGW = .true.
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if(ans4 == 'T') doufG0W0 = .true.
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if(ans5 == 'T') doufGW = .true.
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read(1,*)
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read(1,*) ans1,ans2,ans3,ans4,ans5,ans6
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if(ans1 == 'T') doG0F2 = .true.
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if(ans2 == 'T') doevGF2 = .true.
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if(ans3 == 'T') doqsGF2 = .true.
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if(ans4 == 'T') doufG0F02 = .true.
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if(ans5 == 'T') doG0F3 = .true.
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if(ans6 == 'T') doevGF3 = .true.
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! Read GTpp methods
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! Read GW methods
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doG0T0pp = .false.
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doevGTpp = .false.
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doqsGTpp = .false.
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doufG0T0pp = .false.
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doG0W0 = .false.
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doevGW = .false.
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doqsGW = .false.
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doufG0W0 = .false.
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doufGW = .false.
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read(1,*)
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read(1,*) ans1,ans2,ans3,ans4
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if(ans1 == 'T') doG0T0pp = .true.
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if(ans2 == 'T') doevGTpp = .true.
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if(ans3 == 'T') doqsGTpp = .true.
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if(ans4 == 'T') doufG0T0pp = .true.
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read(1,*)
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read(1,*) ans1,ans2,ans3,ans4,ans5
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if(ans1 == 'T') doG0W0 = .true.
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if(ans2 == 'T') doevGW = .true.
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if(ans3 == 'T') doqsGW = .true.
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if(ans4 == 'T') doufG0W0 = .true.
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if(ans5 == 'T') doufGW = .true.
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! Read GTeh methods
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! Read GTpp methods
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doG0T0eh = .false.
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doevGTeh = .false.
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doqsGTeh = .false.
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doG0T0pp = .false.
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doevGTpp = .false.
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doqsGTpp = .false.
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doufG0T0pp = .false.
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read(1,*)
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read(1,*) ans1,ans2,ans3
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if(ans1 == 'T') doG0T0eh = .true.
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if(ans2 == 'T') doevGTeh = .true.
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if(ans3 == 'T') doqsGTeh = .true.
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read(1,*)
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read(1,*) ans1,ans2,ans3,ans4
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if(ans1 == 'T') doG0T0pp = .true.
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if(ans2 == 'T') doevGTpp = .true.
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if(ans3 == 'T') doqsGTpp = .true.
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if(ans4 == 'T') doufG0T0pp = .true.
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! Read test
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! Read GTeh methods
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doRtest = .false.
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doUtest = .false.
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doGtest = .false.
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doG0T0eh = .false.
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doevGTeh = .false.
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doqsGTeh = .false.
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read(1,*)
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read(1,*) ans1,ans2,ans3
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if(ans1 == 'T') doRtest = .true.
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if(ans2 == 'T') doUtest = .true.
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if(ans3 == 'T') doGtest = .true.
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read(1,*)
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read(1,*) ans1,ans2,ans3
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if(ans1 == 'T') doG0T0eh = .true.
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if(ans2 == 'T') doevGTeh = .true.
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if(ans3 == 'T') doqsGTeh = .true.
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! Close file
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! Read test
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doRtest = .false.
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doUtest = .false.
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doGtest = .false.
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read(1,*)
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read(1,*) ans1,ans2,ans3
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if(ans1 == 'T') doRtest = .true.
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if(ans2 == 'T') doUtest = .true.
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if(ans3 == 'T') doGtest = .true.
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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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@ -70,140 +75,151 @@ 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'
|
||||
open(unit=1, file=file_path, status='old', action='read', iostat=status)
|
||||
|
||||
! Read HF options
|
||||
if(status /= 0) then
|
||||
|
||||
maxSCF_HF = 64
|
||||
thresh_HF = 1d-6
|
||||
max_diis_HF = 1
|
||||
guess_type = 1
|
||||
mix = 0d0
|
||||
level_shift = 0d0
|
||||
dostab = .false.
|
||||
dosearch = .false.
|
||||
print *, "Error opening file: ", file_path
|
||||
stop
|
||||
|
||||
read(1,*)
|
||||
read(1,*) maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,ans1,ans2
|
||||
else
|
||||
|
||||
if(ans1 == 'T') dostab = .true.
|
||||
if(ans2 == 'T') dosearch = .true.
|
||||
! Read HF options
|
||||
|
||||
! Read MPn options
|
||||
maxSCF_HF = 64
|
||||
thresh_HF = 1d-6
|
||||
max_diis_HF = 1
|
||||
guess_type = 1
|
||||
mix = 0d0
|
||||
level_shift = 0d0
|
||||
dostab = .false.
|
||||
dosearch = .false.
|
||||
|
||||
reg_MP = .false.
|
||||
read(1,*)
|
||||
read(1,*) ans1
|
||||
read(1,*)
|
||||
read(1,*) maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,ans1,ans2
|
||||
|
||||
if(ans1 == 'T') reg_MP = .true.
|
||||
if(ans1 == 'T') dostab = .true.
|
||||
if(ans2 == 'T') dosearch = .true.
|
||||
|
||||
! Read CC options
|
||||
! Read MPn options
|
||||
|
||||
maxSCF_CC = 64
|
||||
thresh_CC = 1d-5
|
||||
max_diis_CC = 1
|
||||
reg_MP = .false.
|
||||
read(1,*)
|
||||
read(1,*) ans1
|
||||
|
||||
read(1,*)
|
||||
read(1,*) maxSCF_CC,thresh_CC,max_diis_CC
|
||||
if(ans1 == 'T') reg_MP = .true.
|
||||
|
||||
! Read excited state options
|
||||
! Read CC options
|
||||
|
||||
TDA = .false.
|
||||
spin_conserved = .false.
|
||||
spin_flip = .false.
|
||||
maxSCF_CC = 64
|
||||
thresh_CC = 1d-5
|
||||
max_diis_CC = 1
|
||||
|
||||
read(1,*)
|
||||
read(1,*) ans1,ans2,ans3
|
||||
read(1,*)
|
||||
read(1,*) maxSCF_CC,thresh_CC,max_diis_CC
|
||||
|
||||
if(ans1 == 'T') TDA = .true.
|
||||
if(ans2 == 'T') spin_conserved = .true.
|
||||
if(ans3 == 'T') spin_flip = .true.
|
||||
! Read excited state options
|
||||
|
||||
! Read GF options
|
||||
TDA = .false.
|
||||
spin_conserved = .false.
|
||||
spin_flip = .false.
|
||||
|
||||
maxSCF_GF = 64
|
||||
thresh_GF = 1d-5
|
||||
max_diis_GF = 1
|
||||
lin_GF = .false.
|
||||
eta_GF = 0d0
|
||||
renorm_GF = 0
|
||||
reg_GF = .false.
|
||||
read(1,*)
|
||||
read(1,*) ans1,ans2,ans3
|
||||
|
||||
read(1,*)
|
||||
read(1,*) maxSCF_GF,thresh_GF,max_diis_GF,ans1,eta_GF,renorm_GF,ans2
|
||||
if(ans1 == 'T') TDA = .true.
|
||||
if(ans2 == 'T') spin_conserved = .true.
|
||||
if(ans3 == 'T') spin_flip = .true.
|
||||
|
||||
if(ans1 == 'T') lin_GF = .true.
|
||||
if(ans2 == 'T') reg_GF = .true.
|
||||
! Read GF options
|
||||
|
||||
! Read GW options
|
||||
maxSCF_GF = 64
|
||||
thresh_GF = 1d-5
|
||||
max_diis_GF = 1
|
||||
lin_GF = .false.
|
||||
eta_GF = 0d0
|
||||
renorm_GF = 0
|
||||
reg_GF = .false.
|
||||
|
||||
maxSCF_GW = 64
|
||||
thresh_GW = 1d-5
|
||||
max_diis_GW = 1
|
||||
lin_GW = .false.
|
||||
eta_GW = 0d0
|
||||
reg_GW = .false.
|
||||
TDA_W = .false.
|
||||
read(1,*)
|
||||
read(1,*) maxSCF_GF,thresh_GF,max_diis_GF,ans1,eta_GF,renorm_GF,ans2
|
||||
|
||||
read(1,*)
|
||||
read(1,*) maxSCF_GW,thresh_GW,max_diis_GW,ans1,eta_GW,ans2,ans3
|
||||
if(ans1 == 'T') lin_GF = .true.
|
||||
if(ans2 == 'T') reg_GF = .true.
|
||||
|
||||
if(ans1 == 'T') lin_GW = .true.
|
||||
if(ans2 == 'T') TDA_W = .true.
|
||||
if(ans3 == 'T') reg_GW = .true.
|
||||
! Read GW options
|
||||
|
||||
! Read GT options
|
||||
maxSCF_GW = 64
|
||||
thresh_GW = 1d-5
|
||||
max_diis_GW = 1
|
||||
lin_GW = .false.
|
||||
eta_GW = 0d0
|
||||
reg_GW = .false.
|
||||
TDA_W = .false.
|
||||
|
||||
maxSCF_GT = 64
|
||||
thresh_GT = 1d-5
|
||||
max_diis_GT = 1
|
||||
lin_GT = .false.
|
||||
eta_GT = 0d0
|
||||
reg_GT = .false.
|
||||
TDA_T = .false.
|
||||
read(1,*)
|
||||
read(1,*) maxSCF_GW,thresh_GW,max_diis_GW,ans1,eta_GW,ans2,ans3
|
||||
|
||||
read(1,*)
|
||||
read(1,*) maxSCF_GT,thresh_GT,max_diis_GT,ans1,eta_GT,ans2,ans3
|
||||
if(ans1 == 'T') lin_GW = .true.
|
||||
if(ans2 == 'T') TDA_W = .true.
|
||||
if(ans3 == 'T') reg_GW = .true.
|
||||
|
||||
if(ans1 == 'T') lin_GT = .true.
|
||||
if(ans2 == 'T') TDA_T = .true.
|
||||
if(ans3 == 'T') reg_GT = .true.
|
||||
! Read GT options
|
||||
|
||||
! Options for adiabatic connection
|
||||
maxSCF_GT = 64
|
||||
thresh_GT = 1d-5
|
||||
max_diis_GT = 1
|
||||
lin_GT = .false.
|
||||
eta_GT = 0d0
|
||||
reg_GT = .false.
|
||||
TDA_T = .false.
|
||||
|
||||
doACFDT = .false.
|
||||
exchange_kernel = .false.
|
||||
doXBS = .false.
|
||||
read(1,*)
|
||||
read(1,*) maxSCF_GT,thresh_GT,max_diis_GT,ans1,eta_GT,ans2,ans3
|
||||
|
||||
read(1,*)
|
||||
read(1,*) ans1,ans2,ans3
|
||||
if(ans1 == 'T') lin_GT = .true.
|
||||
if(ans2 == 'T') TDA_T = .true.
|
||||
if(ans3 == 'T') reg_GT = .true.
|
||||
|
||||
if(ans1 == 'T') doACFDT = .true.
|
||||
if(ans2 == 'T') exchange_kernel = .true.
|
||||
if(ans3 == 'T') doXBS = .true.
|
||||
! Options for adiabatic connection
|
||||
|
||||
! Options for dynamical BSE calculations
|
||||
doACFDT = .false.
|
||||
exchange_kernel = .false.
|
||||
doXBS = .false.
|
||||
|
||||
dophBSE = .false.
|
||||
dophBSE2 = .false.
|
||||
doppBSE = .false.
|
||||
dBSE = .false.
|
||||
dTDA = .true.
|
||||
read(1,*)
|
||||
read(1,*) ans1,ans2,ans3
|
||||
|
||||
read(1,*)
|
||||
read(1,*) ans1,ans2,ans3,ans4,ans5
|
||||
if(ans1 == 'T') doACFDT = .true.
|
||||
if(ans2 == 'T') exchange_kernel = .true.
|
||||
if(ans3 == 'T') doXBS = .true.
|
||||
|
||||
if(ans1 == 'T') dophBSE = .true.
|
||||
if(ans2 == 'T') dophBSE2 = .true.
|
||||
if(ans3 == 'T') doppBSE = .true.
|
||||
if(ans4 == 'T') dBSE = .true.
|
||||
if(ans5 == 'F') dTDA = .false.
|
||||
! Options for dynamical BSE calculations
|
||||
|
||||
! Close file with options
|
||||
dophBSE = .false.
|
||||
dophBSE2 = .false.
|
||||
doppBSE = .false.
|
||||
dBSE = .false.
|
||||
dTDA = .true.
|
||||
|
||||
read(1,*)
|
||||
read(1,*) ans1,ans2,ans3,ans4,ans5
|
||||
|
||||
if(ans1 == 'T') dophBSE = .true.
|
||||
if(ans2 == 'T') dophBSE2 = .true.
|
||||
if(ans3 == 'T') doppBSE = .true.
|
||||
if(ans4 == 'T') dBSE = .true.
|
||||
if(ans5 == 'F') dTDA = .false.
|
||||
|
||||
endif
|
||||
|
||||
! Close file with options
|
||||
close(unit=1)
|
||||
|
||||
end subroutine
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine read_basis_pyscf(nBas,nO,nV)
|
||||
subroutine read_basis_pyscf(working_dir,nBas,nO,nV)
|
||||
|
||||
! Read basis set information from PySCF
|
||||
|
||||
@ -7,21 +7,37 @@ subroutine read_basis_pyscf(nBas,nO,nV)
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nO(nspin)
|
||||
|
||||
! Local variables
|
||||
integer,intent(in) :: nO(nspin)
|
||||
character(len=256),intent(in) :: working_dir
|
||||
|
||||
! Output variables
|
||||
|
||||
integer,intent(out) :: nV(nspin)
|
||||
integer,intent(out) :: nBas
|
||||
integer,intent(out) :: nV(nspin)
|
||||
integer,intent(out) :: nBas
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: status
|
||||
character(len=256) :: file_path
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Primary basis set information
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
open(unit=3,file='int/nBas.dat')
|
||||
read(3, *) nBas
|
||||
file_path = trim(working_dir) // '/int/nBas.dat'
|
||||
open(unit=3, file=file_path, status='old', action='read', iostat=status)
|
||||
|
||||
if(status /= 0) then
|
||||
|
||||
print *, "Error opening file: ", file_path
|
||||
stop
|
||||
|
||||
else
|
||||
|
||||
read(3, *) nBas
|
||||
|
||||
endif
|
||||
|
||||
close(unit=3)
|
||||
|
||||
! write(*,'(A38)') '--------------------------------------'
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine read_dipole_integrals(nBas,R)
|
||||
subroutine read_dipole_integrals(working_dir,nBas,R)
|
||||
|
||||
! Read one-electron integrals related to dipole moment from files
|
||||
|
||||
@ -8,6 +8,7 @@ subroutine read_dipole_integrals(nBas,R)
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
character(len=256),intent(in) :: working_dir
|
||||
|
||||
! Local variables
|
||||
|
||||
@ -19,36 +20,83 @@ subroutine read_dipole_integrals(nBas,R)
|
||||
|
||||
double precision,intent(out) :: R(nBas,nBas,ncart)
|
||||
|
||||
integer :: status, ios
|
||||
character(len=256) :: file_path
|
||||
|
||||
|
||||
! Open file with integrals
|
||||
|
||||
open(unit=21,file='int/x.dat')
|
||||
open(unit=22,file='int/y.dat')
|
||||
open(unit=23,file='int/z.dat')
|
||||
|
||||
! Read (x,y,z) integrals
|
||||
|
||||
R(:,:,:) = 0d0
|
||||
|
||||
do
|
||||
read(21,*,end=21) mu,nu,Dip
|
||||
R(mu,nu,1) = Dip
|
||||
R(nu,mu,1) = Dip
|
||||
end do
|
||||
21 close(unit=21)
|
||||
file_path = trim(working_dir) // '/int/x.dat'
|
||||
open(unit=21, file=file_path, status='old', action='read', iostat=status)
|
||||
|
||||
do
|
||||
read(22,*,end=22) mu,nu,Dip
|
||||
R(mu,nu,2) = Dip
|
||||
R(nu,mu,2) = Dip
|
||||
end do
|
||||
22 close(unit=22)
|
||||
if(status /= 0) then
|
||||
|
||||
print *, "Error opening file: ", file_path
|
||||
stop
|
||||
|
||||
else
|
||||
|
||||
do
|
||||
read(21,*,iostat=ios) mu,nu,Dip
|
||||
if(ios /= 0) exit
|
||||
R(mu,nu,1) = Dip
|
||||
R(nu,mu,1) = Dip
|
||||
end do
|
||||
|
||||
endif
|
||||
|
||||
close(unit=21)
|
||||
|
||||
! ---
|
||||
|
||||
file_path = trim(working_dir) // '/int/y.dat'
|
||||
open(unit=22, file=file_path, status='old', action='read', iostat=status)
|
||||
|
||||
if(status /= 0) then
|
||||
|
||||
print *, "Error opening file: ", file_path
|
||||
stop
|
||||
|
||||
else
|
||||
|
||||
do
|
||||
read(22,*,iostat=ios) mu,nu,Dip
|
||||
if(ios /= 0) exit
|
||||
R(mu,nu,2) = Dip
|
||||
R(nu,mu,2) = Dip
|
||||
end do
|
||||
|
||||
endif
|
||||
|
||||
close(unit=22)
|
||||
|
||||
! ---
|
||||
|
||||
file_path = trim(working_dir) // '/int/z.dat'
|
||||
open(unit=23, file=file_path, status='old', action='read', iostat=status)
|
||||
|
||||
if(status /= 0) then
|
||||
|
||||
print *, "Error opening file: ", file_path
|
||||
stop
|
||||
|
||||
else
|
||||
|
||||
do
|
||||
read(23,*,iostat=ios) mu,nu,Dip
|
||||
if(ios /= 0) exit
|
||||
R(mu,nu,3) = Dip
|
||||
R(nu,mu,3) = Dip
|
||||
end do
|
||||
|
||||
endif
|
||||
|
||||
close(unit=23)
|
||||
|
||||
! ---
|
||||
|
||||
do
|
||||
read(23,*,end=23) mu,nu,Dip
|
||||
R(mu,nu,3) = Dip
|
||||
R(nu,mu,3) = Dip
|
||||
end do
|
||||
23 close(unit=23)
|
||||
|
||||
! Print results
|
||||
if(debug) then
|
||||
|
||||
@ -1,10 +1,14 @@
|
||||
subroutine read_geometry(nNuc,ZNuc,rNuc,ENuc)
|
||||
subroutine read_geometry(working_dir,nNuc,ZNuc,rNuc,ENuc)
|
||||
|
||||
! Read molecular geometry
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
character(len=256),intent(in) :: working_dir
|
||||
|
||||
! Ouput variables
|
||||
|
||||
integer,intent(in) :: nNuc
|
||||
@ -20,43 +24,70 @@ subroutine read_geometry(nNuc,ZNuc,rNuc,ENuc)
|
||||
|
||||
double precision,intent(out) :: ZNuc(nNuc),rNuc(nNuc,ncart),ENuc
|
||||
|
||||
integer :: status
|
||||
character(len=256) :: file_path
|
||||
|
||||
! Open file with geometry specification
|
||||
|
||||
open(unit=10,file='input/molecule')
|
||||
open(unit=11,file='input/molecule.xyz')
|
||||
file_path = trim(working_dir) // '/input/molecule'
|
||||
open(unit=10, file=file_path, status='old', action='read', iostat=status)
|
||||
|
||||
! Read geometry and create xyz file for integrals
|
||||
if(status /= 0) then
|
||||
|
||||
read(10,*)
|
||||
read(10,*)
|
||||
read(10,*)
|
||||
print *, "Error opening file: ", file_path
|
||||
stop
|
||||
|
||||
write(11,'(I3)') nNuc
|
||||
write(11,*)
|
||||
else
|
||||
|
||||
do i=1,nNuc
|
||||
read(10,*) El,rNuc(i,1),rNuc(i,2),rNuc(i,3)
|
||||
write(11,'(A3,1X,3F16.10)') El,rNuc(i,1)*BoToAn,rNuc(i,2)*BoToAn,rNuc(i,3)*BoToAn
|
||||
ZNuc(i) = dble(element_number(El))
|
||||
end do
|
||||
! Read geometry and create xyz file for integrals
|
||||
open(unit=11,file=trim(working_dir) // '/input/molecule.xyz')
|
||||
|
||||
! Compute nuclear repulsion energy
|
||||
read(10,*)
|
||||
read(10,*)
|
||||
read(10,*)
|
||||
|
||||
write(11,'(I3)') nNuc
|
||||
write(11,*)
|
||||
|
||||
do i=1,nNuc
|
||||
read(10,*) El,rNuc(i,1),rNuc(i,2),rNuc(i,3)
|
||||
write(11,'(A3,1X,3F16.10)') El,rNuc(i,1)*BoToAn,rNuc(i,2)*BoToAn,rNuc(i,3)*BoToAn
|
||||
ZNuc(i) = dble(element_number(El))
|
||||
end do
|
||||
|
||||
close(unit=11)
|
||||
|
||||
endif
|
||||
|
||||
close(unit=10)
|
||||
|
||||
! ---
|
||||
|
||||
file_path = trim(working_dir) // '/int/ENuc.dat'
|
||||
open(unit=3, file=file_path, status='old', action='read', iostat=status)
|
||||
|
||||
if(status /= 0) then
|
||||
|
||||
print *, "Error opening file: ", file_path
|
||||
stop
|
||||
|
||||
else
|
||||
|
||||
read(3,*) ENuc
|
||||
|
||||
endif
|
||||
|
||||
ENuc = 0
|
||||
open(unit=3,file='int/ENuc.dat')
|
||||
read(3,*) ENuc
|
||||
close(unit=3)
|
||||
|
||||
! do i=1,nNuc-1
|
||||
! do j=i+1,nNuc
|
||||
! RAB = (rNuc(i,1)-rNuc(j,1))**2 + (rNuc(i,2)-rNuc(j,2))**2 + (rNuc(i,3)-rNuc(j,3))**2
|
||||
! ENuc = ENuc + ZNuc(i)*ZNuc(j)/(AntoBo*sqrt(RAB))
|
||||
! end do
|
||||
! end do
|
||||
! Compute nuclear repulsion energy
|
||||
!ENuc = 0.d0
|
||||
!do i=1,nNuc-1
|
||||
! do j=i+1,nNuc
|
||||
! RAB = (rNuc(i,1)-rNuc(j,1))**2 + (rNuc(i,2)-rNuc(j,2))**2 + (rNuc(i,3)-rNuc(j,3))**2
|
||||
! ENuc = ENuc + ZNuc(i)*ZNuc(j)/(AntoBo*sqrt(RAB))
|
||||
! end do
|
||||
!end do
|
||||
|
||||
! Close file with geometry specification
|
||||
close(unit=10)
|
||||
close(unit=11)
|
||||
|
||||
! Print geometry
|
||||
write(*,'(A28)') '------------------'
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine read_integrals(nBas_AOs, S, T, V, Hc, G)
|
||||
subroutine read_integrals(working_dir,nBas_AOs,S,T,V,Hc,G)
|
||||
|
||||
! Read one- and two-electron integrals from files
|
||||
|
||||
@ -8,6 +8,7 @@ subroutine read_integrals(nBas_AOs, S, T, V, Hc, G)
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas_AOs
|
||||
character(len=256),intent(in) :: working_dir
|
||||
|
||||
! Local variables
|
||||
|
||||
@ -24,6 +25,9 @@ subroutine read_integrals(nBas_AOs, S, T, V, Hc, G)
|
||||
double precision,intent(out) :: Hc(nBas_AOs,nBas_AOs)
|
||||
double precision,intent(out) :: G(nBas_AOs,nBas_AOs,nBas_AOs,nBas_AOs)
|
||||
|
||||
integer :: status, ios
|
||||
character(len=256) :: file_path
|
||||
|
||||
! Open file with integrals
|
||||
|
||||
debug = .false.
|
||||
@ -32,46 +36,67 @@ subroutine read_integrals(nBas_AOs, S, T, V, Hc, G)
|
||||
|
||||
print*, 'Scaling integrals by ',lambda
|
||||
|
||||
open(unit=8 ,file='int/Ov.dat')
|
||||
open(unit=9 ,file='int/Kin.dat')
|
||||
open(unit=10,file='int/Nuc.dat')
|
||||
|
||||
open(unit=21,file='int/x.dat')
|
||||
open(unit=22,file='int/y.dat')
|
||||
open(unit=23,file='int/z.dat')
|
||||
! ---
|
||||
|
||||
! Read overlap integrals
|
||||
! Read overlap integrals
|
||||
file_path = trim(working_dir) // '/int/Ov.dat'
|
||||
open(unit=8, file=file_path, status='old', action='read', iostat=status)
|
||||
if(status /= 0) then
|
||||
print *, "Error opening file: ", file_path
|
||||
stop
|
||||
else
|
||||
S(:,:) = 0d0
|
||||
do
|
||||
read(8,*,iostat=ios) mu,nu,Ov
|
||||
if(ios /= 0) exit
|
||||
S(mu,nu) = Ov
|
||||
S(nu,mu) = Ov
|
||||
end do
|
||||
endif
|
||||
close(unit=8)
|
||||
|
||||
S(:,:) = 0d0
|
||||
do
|
||||
read(8,*,end=8) mu,nu,Ov
|
||||
S(mu,nu) = Ov
|
||||
S(nu,mu) = Ov
|
||||
end do
|
||||
8 close(unit=8)
|
||||
! ---
|
||||
|
||||
! Read kinetic integrals
|
||||
! Read kinetic integrals
|
||||
file_path = trim(working_dir) // '/int/Kin.dat'
|
||||
open(unit=9, file=file_path, status='old', action='read', iostat=status)
|
||||
if(status /= 0) then
|
||||
print *, "Error opening file: ", file_path
|
||||
stop
|
||||
else
|
||||
T(:,:) = 0d0
|
||||
do
|
||||
read(9,*,iostat=ios) mu,nu,Kin
|
||||
if(ios /= 0) exit
|
||||
T(mu,nu) = Kin
|
||||
T(nu,mu) = Kin
|
||||
end do
|
||||
endif
|
||||
close(unit=9)
|
||||
|
||||
T(:,:) = 0d0
|
||||
do
|
||||
read(9,*,end=9) mu,nu,Kin
|
||||
T(mu,nu) = Kin
|
||||
T(nu,mu) = Kin
|
||||
end do
|
||||
9 close(unit=9)
|
||||
! ---
|
||||
|
||||
! Read nuclear integrals
|
||||
! 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,*,iostat=ios) mu,nu,Nuc
|
||||
if(ios /= 0) exit
|
||||
V(mu,nu) = Nuc
|
||||
V(nu,mu) = Nuc
|
||||
end do
|
||||
endif
|
||||
close(unit=10)
|
||||
|
||||
V(:,:) = 0d0
|
||||
do
|
||||
read(10,*,end=10) mu,nu,Nuc
|
||||
V(mu,nu) = Nuc
|
||||
V(nu,mu) = Nuc
|
||||
end do
|
||||
10 close(unit=10)
|
||||
|
||||
! Define core Hamiltonian
|
||||
! ---
|
||||
|
||||
! 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')
|
||||
read(11) G
|
||||
close(11)
|
||||
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
|
||||
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
|
||||
@ -18,45 +22,57 @@ 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)
|
||||
|
||||
! Read number of atoms and number of electrons
|
||||
if(status /= 0) then
|
||||
|
||||
read(1,*)
|
||||
read(1,*) nNuc,nO(1),nO(2),nCore,nRyd
|
||||
print *, "Error opening file: ", file_path
|
||||
stop
|
||||
|
||||
if(mod(nCore,2) /= 0 .or. mod(nRyd,2) /= 0) then
|
||||
else
|
||||
|
||||
print*, 'The number of core and Rydberg electrons must be even!'
|
||||
stop
|
||||
! Read number of atoms and number of electrons
|
||||
|
||||
end if
|
||||
read(1,*)
|
||||
read(1,*) nNuc,nO(1),nO(2),nCore,nRyd
|
||||
|
||||
nC(:) = nCore/2
|
||||
nR(:) = nRyd/2
|
||||
if(mod(nCore,2) /= 0 .or. mod(nRyd,2) /= 0) then
|
||||
|
||||
! Print results
|
||||
print*, 'The number of core and Rydberg electrons must be even!'
|
||||
stop
|
||||
|
||||
write(*,'(A28)') '----------------------'
|
||||
write(*,'(A28,1X,I16)') 'Number of atoms',nNuc
|
||||
write(*,'(A28)') '----------------------'
|
||||
write(*,*)
|
||||
write(*,'(A28)') '----------------------'
|
||||
write(*,'(A28,1X,I16)') 'Number of spin-up electrons',nO(1)
|
||||
write(*,'(A28,1X,I16)') 'Number of spin-down electrons',nO(2)
|
||||
write(*,'(A28,1X,I16)') ' Total number of electrons',sum(nO(:))
|
||||
write(*,'(A28)') '----------------------'
|
||||
write(*,*)
|
||||
write(*,'(A28)') '----------------------'
|
||||
write(*,'(A28,1X,I16)') 'Number of core electrons',sum(nC(:))
|
||||
write(*,'(A28,1X,I16)') 'Number of Rydberg electrons',sum(nR(:))
|
||||
write(*,'(A28)') '----------------------'
|
||||
write(*,*)
|
||||
end if
|
||||
|
||||
! Close file with geometry specification
|
||||
nC(:) = nCore/2
|
||||
nR(:) = nRyd/2
|
||||
|
||||
! Print results
|
||||
|
||||
write(*,'(A28)') '----------------------'
|
||||
write(*,'(A28,1X,I16)') 'Number of atoms',nNuc
|
||||
write(*,'(A28)') '----------------------'
|
||||
write(*,*)
|
||||
write(*,'(A28)') '----------------------'
|
||||
write(*,'(A28,1X,I16)') 'Number of spin-up electrons',nO(1)
|
||||
write(*,'(A28,1X,I16)') 'Number of spin-down electrons',nO(2)
|
||||
write(*,'(A28,1X,I16)') ' Total number of electrons',sum(nO(:))
|
||||
write(*,'(A28)') '----------------------'
|
||||
write(*,*)
|
||||
write(*,'(A28)') '----------------------'
|
||||
write(*,'(A28,1X,I16)') 'Number of core electrons',sum(nC(:))
|
||||
write(*,'(A28,1X,I16)') 'Number of Rydberg electrons',sum(nR(:))
|
||||
write(*,'(A28)') '----------------------'
|
||||
write(*,*)
|
||||
|
||||
endif
|
||||
|
||||
! Close file with geometry specification
|
||||
close(unit=1)
|
||||
|
||||
end subroutine
|
||||
|
||||
Loading…
Reference in New Issue
Block a user