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:
parent
a6bc29e958
commit
52894ba30e
@ -155,5 +155,5 @@ else:
|
|||||||
|
|
||||||
|
|
||||||
#Execute the QuAcK fortran program
|
#Execute the QuAcK fortran program
|
||||||
print(QuAcK_dir)
|
subprocess.call([QuAcK_dir + '/bin/QuAcK', working_dir])
|
||||||
subprocess.call(QuAcK_dir+'/bin/QuAcK')
|
|
||||||
|
@ -71,6 +71,16 @@ program QuAcK
|
|||||||
|
|
||||||
logical :: dotest,doRtest,doUtest,doGtest
|
logical :: dotest,doRtest,doUtest,doGtest
|
||||||
|
|
||||||
|
character(len=256) :: working_dir
|
||||||
|
|
||||||
|
! Check if the right number of arguments is provided
|
||||||
|
if(command_argument_count() < 1) then
|
||||||
|
print *, "No working directory provided."
|
||||||
|
stop
|
||||||
|
else
|
||||||
|
call get_command_argument(1, working_dir)
|
||||||
|
endif
|
||||||
|
|
||||||
!-------------!
|
!-------------!
|
||||||
! Hello World !
|
! Hello World !
|
||||||
!-------------!
|
!-------------!
|
||||||
@ -95,7 +105,8 @@ program QuAcK
|
|||||||
! Method selection !
|
! Method selection !
|
||||||
!------------------!
|
!------------------!
|
||||||
|
|
||||||
call read_methods(doRHF,doUHF,doGHF,doROHF, &
|
call read_methods(working_dir, &
|
||||||
|
doRHF,doUHF,doGHF,doROHF, &
|
||||||
doMP2,doMP3, &
|
doMP2,doMP3, &
|
||||||
doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
|
doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
|
||||||
dodrCCD,dorCCD,docrCCD,dolCCD, &
|
dodrCCD,dorCCD,docrCCD,dolCCD, &
|
||||||
@ -112,7 +123,8 @@ program QuAcK
|
|||||||
! Read options for methods !
|
! Read options for methods !
|
||||||
!--------------------------!
|
!--------------------------!
|
||||||
|
|
||||||
call read_options(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,dostab,dosearch, &
|
call read_options(working_dir, &
|
||||||
|
maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,dostab,dosearch, &
|
||||||
reg_MP, &
|
reg_MP, &
|
||||||
maxSCF_CC,thresh_CC,max_diis_CC, &
|
maxSCF_CC,thresh_CC,max_diis_CC, &
|
||||||
TDA,spin_conserved,spin_flip, &
|
TDA,spin_conserved,spin_flip, &
|
||||||
@ -133,18 +145,18 @@ program QuAcK
|
|||||||
! nOrb = number of orbitals !
|
! nOrb = number of orbitals !
|
||||||
!------------------------------------!
|
!------------------------------------!
|
||||||
|
|
||||||
call read_molecule(nNuc,nO,nC,nR)
|
call read_molecule(working_dir,nNuc,nO,nC,nR)
|
||||||
allocate(ZNuc(nNuc),rNuc(nNuc,ncart))
|
allocate(ZNuc(nNuc),rNuc(nNuc,ncart))
|
||||||
|
|
||||||
! Read geometry
|
! Read geometry
|
||||||
|
|
||||||
call read_geometry(nNuc,ZNuc,rNuc,ENuc)
|
call read_geometry(working_dir,nNuc,ZNuc,rNuc,ENuc)
|
||||||
|
|
||||||
!---------------------------------------!
|
!---------------------------------------!
|
||||||
! Read basis set information from PySCF !
|
! Read basis set information from PySCF !
|
||||||
!---------------------------------------!
|
!---------------------------------------!
|
||||||
|
|
||||||
call read_basis_pyscf(nBas,nO,nV)
|
call read_basis_pyscf(working_dir,nBas,nO,nV)
|
||||||
|
|
||||||
!--------------------------------------!
|
!--------------------------------------!
|
||||||
! Read one- and two-electron integrals !
|
! Read one- and two-electron integrals !
|
||||||
@ -163,8 +175,8 @@ program QuAcK
|
|||||||
|
|
||||||
call wall_time(start_int)
|
call wall_time(start_int)
|
||||||
|
|
||||||
call read_integrals(nBas,S,T,V,Hc,ERI_AO)
|
call read_integrals(working_dir,nBas,S,T,V,Hc,ERI_AO)
|
||||||
call read_dipole_integrals(nBas,dipole_int_AO)
|
call read_dipole_integrals(working_dir,nBas,dipole_int_AO)
|
||||||
|
|
||||||
call wall_time(end_int)
|
call wall_time(end_int)
|
||||||
|
|
||||||
|
@ -1,4 +1,5 @@
|
|||||||
subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
|
subroutine read_methods(working_dir, &
|
||||||
|
doRHF,doUHF,doGHF,doROHF, &
|
||||||
doMP2,doMP3, &
|
doMP2,doMP3, &
|
||||||
doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
|
doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
|
||||||
do_drCCD,do_rCCD,do_crCCD,do_lCCD, &
|
do_drCCD,do_rCCD,do_crCCD,do_lCCD, &
|
||||||
@ -17,6 +18,10 @@ subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
|
|||||||
|
|
||||||
! Input variables
|
! Input variables
|
||||||
|
|
||||||
|
character(len=256),intent(in) :: working_dir
|
||||||
|
|
||||||
|
! Output variables
|
||||||
|
|
||||||
logical,intent(out) :: doRHF,doUHF,doGHF,doROHF
|
logical,intent(out) :: doRHF,doUHF,doGHF,doROHF
|
||||||
logical,intent(out) :: doMP2,doMP3
|
logical,intent(out) :: doMP2,doMP3
|
||||||
logical,intent(out) :: doCCD,dopCCD,doDCD,doCCSD,doCCSDT
|
logical,intent(out) :: doCCD,dopCCD,doDCD,doCCSD,doCCSDT
|
||||||
@ -33,12 +38,21 @@ subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
|
|||||||
! Local variables
|
! Local variables
|
||||||
|
|
||||||
character(len=1) :: ans1,ans2,ans3,ans4,ans5,ans6
|
character(len=1) :: ans1,ans2,ans3,ans4,ans5,ans6
|
||||||
|
integer :: status
|
||||||
|
character(len=256) :: file_path
|
||||||
|
|
||||||
! Open file with method specification
|
|
||||||
|
|
||||||
open(unit=1,file='input/methods')
|
file_path = trim(working_dir) // '/input/methods'
|
||||||
|
open(unit=1, file=file_path, status='old', action='read', iostat=status)
|
||||||
|
|
||||||
! Read mean-field methods
|
if(status /= 0) then
|
||||||
|
|
||||||
|
print *, "Error opening file: ", file_path
|
||||||
|
stop
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
! Read mean-field methods
|
||||||
|
|
||||||
doRHF = .false.
|
doRHF = .false.
|
||||||
doUHF = .false.
|
doUHF = .false.
|
||||||
@ -52,7 +66,7 @@ subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
|
|||||||
if(ans3 == 'T') doGHF = .true.
|
if(ans3 == 'T') doGHF = .true.
|
||||||
if(ans4 == 'T') doROHF = .true.
|
if(ans4 == 'T') doROHF = .true.
|
||||||
|
|
||||||
! Read MPn methods
|
! Read MPn methods
|
||||||
|
|
||||||
doMP2 = .false.
|
doMP2 = .false.
|
||||||
doMP3 = .false.
|
doMP3 = .false.
|
||||||
@ -62,7 +76,7 @@ subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
|
|||||||
if(ans1 == 'T') doMP2 = .true.
|
if(ans1 == 'T') doMP2 = .true.
|
||||||
if(ans2 == 'T') doMP3 = .true.
|
if(ans2 == 'T') doMP3 = .true.
|
||||||
|
|
||||||
! Read CC methods
|
! Read CC methods
|
||||||
|
|
||||||
doCCD = .false.
|
doCCD = .false.
|
||||||
dopCCD = .false.
|
dopCCD = .false.
|
||||||
@ -78,7 +92,7 @@ subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
|
|||||||
if(ans4 == 'T') doCCSD = .true.
|
if(ans4 == 'T') doCCSD = .true.
|
||||||
if(ans5 == 'T') doCCSDT = .true.
|
if(ans5 == 'T') doCCSDT = .true.
|
||||||
|
|
||||||
! Read weird CC methods
|
! Read weird CC methods
|
||||||
|
|
||||||
do_drCCD = .false.
|
do_drCCD = .false.
|
||||||
do_rCCD = .false.
|
do_rCCD = .false.
|
||||||
@ -92,7 +106,7 @@ subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
|
|||||||
if(ans3 == 'T') do_crCCD = .true.
|
if(ans3 == 'T') do_crCCD = .true.
|
||||||
if(ans4 == 'T') do_lCCD = .true.
|
if(ans4 == 'T') do_lCCD = .true.
|
||||||
|
|
||||||
! Read CI methods
|
! Read CI methods
|
||||||
|
|
||||||
doCIS = .false.
|
doCIS = .false.
|
||||||
doCIS_D = .false.
|
doCIS_D = .false.
|
||||||
@ -109,7 +123,7 @@ subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
|
|||||||
if(ans5 == 'T') doFCI = .true.
|
if(ans5 == 'T') doFCI = .true.
|
||||||
if(doCIS_D) doCIS = .true.
|
if(doCIS_D) doCIS = .true.
|
||||||
|
|
||||||
! Read RPA methods
|
! Read RPA methods
|
||||||
|
|
||||||
dophRPA = .false.
|
dophRPA = .false.
|
||||||
dophRPAx = .false.
|
dophRPAx = .false.
|
||||||
@ -123,7 +137,7 @@ subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
|
|||||||
if(ans3 == 'T') docrRPA = .true.
|
if(ans3 == 'T') docrRPA = .true.
|
||||||
if(ans4 == 'T') doppRPA = .true.
|
if(ans4 == 'T') doppRPA = .true.
|
||||||
|
|
||||||
! Read Green's function methods
|
! Read Green's function methods
|
||||||
|
|
||||||
doG0F2 = .false.
|
doG0F2 = .false.
|
||||||
doevGF2 = .false.
|
doevGF2 = .false.
|
||||||
@ -141,7 +155,7 @@ subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
|
|||||||
if(ans5 == 'T') doG0F3 = .true.
|
if(ans5 == 'T') doG0F3 = .true.
|
||||||
if(ans6 == 'T') doevGF3 = .true.
|
if(ans6 == 'T') doevGF3 = .true.
|
||||||
|
|
||||||
! Read GW methods
|
! Read GW methods
|
||||||
|
|
||||||
doG0W0 = .false.
|
doG0W0 = .false.
|
||||||
doevGW = .false.
|
doevGW = .false.
|
||||||
@ -157,7 +171,7 @@ subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
|
|||||||
if(ans4 == 'T') doufG0W0 = .true.
|
if(ans4 == 'T') doufG0W0 = .true.
|
||||||
if(ans5 == 'T') doufGW = .true.
|
if(ans5 == 'T') doufGW = .true.
|
||||||
|
|
||||||
! Read GTpp methods
|
! Read GTpp methods
|
||||||
|
|
||||||
doG0T0pp = .false.
|
doG0T0pp = .false.
|
||||||
doevGTpp = .false.
|
doevGTpp = .false.
|
||||||
@ -171,7 +185,7 @@ subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
|
|||||||
if(ans3 == 'T') doqsGTpp = .true.
|
if(ans3 == 'T') doqsGTpp = .true.
|
||||||
if(ans4 == 'T') doufG0T0pp = .true.
|
if(ans4 == 'T') doufG0T0pp = .true.
|
||||||
|
|
||||||
! Read GTeh methods
|
! Read GTeh methods
|
||||||
|
|
||||||
doG0T0eh = .false.
|
doG0T0eh = .false.
|
||||||
doevGTeh = .false.
|
doevGTeh = .false.
|
||||||
@ -183,7 +197,7 @@ subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
|
|||||||
if(ans2 == 'T') doevGTeh = .true.
|
if(ans2 == 'T') doevGTeh = .true.
|
||||||
if(ans3 == 'T') doqsGTeh = .true.
|
if(ans3 == 'T') doqsGTeh = .true.
|
||||||
|
|
||||||
! Read test
|
! Read test
|
||||||
|
|
||||||
doRtest = .false.
|
doRtest = .false.
|
||||||
doUtest = .false.
|
doUtest = .false.
|
||||||
@ -195,8 +209,9 @@ subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
|
|||||||
if(ans2 == 'T') doUtest = .true.
|
if(ans2 == 'T') doUtest = .true.
|
||||||
if(ans3 == 'T') doGtest = .true.
|
if(ans3 == 'T') doGtest = .true.
|
||||||
|
|
||||||
! Close file
|
endif
|
||||||
|
|
||||||
|
! Close file
|
||||||
close(unit=1)
|
close(unit=1)
|
||||||
|
|
||||||
end subroutine
|
end subroutine
|
||||||
|
@ -1,4 +1,5 @@
|
|||||||
subroutine read_options(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,dostab,dosearch, &
|
subroutine read_options(working_dir, &
|
||||||
|
maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,dostab,dosearch, &
|
||||||
reg_MP, &
|
reg_MP, &
|
||||||
maxSCF_CC,thresh_CC,max_diis_CC, &
|
maxSCF_CC,thresh_CC,max_diis_CC, &
|
||||||
TDA,spin_conserved,spin_flip, &
|
TDA,spin_conserved,spin_flip, &
|
||||||
@ -14,6 +15,10 @@ subroutine read_options(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shi
|
|||||||
|
|
||||||
! Input variables
|
! Input variables
|
||||||
|
|
||||||
|
character(len=256),intent(in) :: working_dir
|
||||||
|
|
||||||
|
! Output variables
|
||||||
|
|
||||||
integer,intent(out) :: maxSCF_HF
|
integer,intent(out) :: maxSCF_HF
|
||||||
double precision,intent(out) :: thresh_HF
|
double precision,intent(out) :: thresh_HF
|
||||||
integer,intent(out) :: max_diis_HF
|
integer,intent(out) :: max_diis_HF
|
||||||
@ -70,12 +75,22 @@ subroutine read_options(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shi
|
|||||||
! Local variables
|
! Local variables
|
||||||
|
|
||||||
character(len=1) :: ans1,ans2,ans3,ans4,ans5
|
character(len=1) :: ans1,ans2,ans3,ans4,ans5
|
||||||
|
integer :: status
|
||||||
|
character(len=256) :: file_path
|
||||||
|
|
||||||
! Open file with method specification
|
! Open file with method specification
|
||||||
|
|
||||||
open(unit=1,file='input/options')
|
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
|
||||||
|
|
||||||
|
print *, "Error opening file: ", file_path
|
||||||
|
stop
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
! Read HF options
|
||||||
|
|
||||||
maxSCF_HF = 64
|
maxSCF_HF = 64
|
||||||
thresh_HF = 1d-6
|
thresh_HF = 1d-6
|
||||||
@ -92,7 +107,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shi
|
|||||||
if(ans1 == 'T') dostab = .true.
|
if(ans1 == 'T') dostab = .true.
|
||||||
if(ans2 == 'T') dosearch = .true.
|
if(ans2 == 'T') dosearch = .true.
|
||||||
|
|
||||||
! Read MPn options
|
! Read MPn options
|
||||||
|
|
||||||
reg_MP = .false.
|
reg_MP = .false.
|
||||||
read(1,*)
|
read(1,*)
|
||||||
@ -100,7 +115,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shi
|
|||||||
|
|
||||||
if(ans1 == 'T') reg_MP = .true.
|
if(ans1 == 'T') reg_MP = .true.
|
||||||
|
|
||||||
! Read CC options
|
! Read CC options
|
||||||
|
|
||||||
maxSCF_CC = 64
|
maxSCF_CC = 64
|
||||||
thresh_CC = 1d-5
|
thresh_CC = 1d-5
|
||||||
@ -109,7 +124,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shi
|
|||||||
read(1,*)
|
read(1,*)
|
||||||
read(1,*) maxSCF_CC,thresh_CC,max_diis_CC
|
read(1,*) maxSCF_CC,thresh_CC,max_diis_CC
|
||||||
|
|
||||||
! Read excited state options
|
! Read excited state options
|
||||||
|
|
||||||
TDA = .false.
|
TDA = .false.
|
||||||
spin_conserved = .false.
|
spin_conserved = .false.
|
||||||
@ -122,7 +137,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shi
|
|||||||
if(ans2 == 'T') spin_conserved = .true.
|
if(ans2 == 'T') spin_conserved = .true.
|
||||||
if(ans3 == 'T') spin_flip = .true.
|
if(ans3 == 'T') spin_flip = .true.
|
||||||
|
|
||||||
! Read GF options
|
! Read GF options
|
||||||
|
|
||||||
maxSCF_GF = 64
|
maxSCF_GF = 64
|
||||||
thresh_GF = 1d-5
|
thresh_GF = 1d-5
|
||||||
@ -138,7 +153,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shi
|
|||||||
if(ans1 == 'T') lin_GF = .true.
|
if(ans1 == 'T') lin_GF = .true.
|
||||||
if(ans2 == 'T') reg_GF = .true.
|
if(ans2 == 'T') reg_GF = .true.
|
||||||
|
|
||||||
! Read GW options
|
! Read GW options
|
||||||
|
|
||||||
maxSCF_GW = 64
|
maxSCF_GW = 64
|
||||||
thresh_GW = 1d-5
|
thresh_GW = 1d-5
|
||||||
@ -155,7 +170,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shi
|
|||||||
if(ans2 == 'T') TDA_W = .true.
|
if(ans2 == 'T') TDA_W = .true.
|
||||||
if(ans3 == 'T') reg_GW = .true.
|
if(ans3 == 'T') reg_GW = .true.
|
||||||
|
|
||||||
! Read GT options
|
! Read GT options
|
||||||
|
|
||||||
maxSCF_GT = 64
|
maxSCF_GT = 64
|
||||||
thresh_GT = 1d-5
|
thresh_GT = 1d-5
|
||||||
@ -172,7 +187,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shi
|
|||||||
if(ans2 == 'T') TDA_T = .true.
|
if(ans2 == 'T') TDA_T = .true.
|
||||||
if(ans3 == 'T') reg_GT = .true.
|
if(ans3 == 'T') reg_GT = .true.
|
||||||
|
|
||||||
! Options for adiabatic connection
|
! Options for adiabatic connection
|
||||||
|
|
||||||
doACFDT = .false.
|
doACFDT = .false.
|
||||||
exchange_kernel = .false.
|
exchange_kernel = .false.
|
||||||
@ -185,7 +200,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shi
|
|||||||
if(ans2 == 'T') exchange_kernel = .true.
|
if(ans2 == 'T') exchange_kernel = .true.
|
||||||
if(ans3 == 'T') doXBS = .true.
|
if(ans3 == 'T') doXBS = .true.
|
||||||
|
|
||||||
! Options for dynamical BSE calculations
|
! Options for dynamical BSE calculations
|
||||||
|
|
||||||
dophBSE = .false.
|
dophBSE = .false.
|
||||||
dophBSE2 = .false.
|
dophBSE2 = .false.
|
||||||
@ -202,8 +217,9 @@ subroutine read_options(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shi
|
|||||||
if(ans4 == 'T') dBSE = .true.
|
if(ans4 == 'T') dBSE = .true.
|
||||||
if(ans5 == 'F') dTDA = .false.
|
if(ans5 == 'F') dTDA = .false.
|
||||||
|
|
||||||
! Close file with options
|
endif
|
||||||
|
|
||||||
|
! Close file with options
|
||||||
close(unit=1)
|
close(unit=1)
|
||||||
|
|
||||||
end subroutine
|
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
|
! Read basis set information from PySCF
|
||||||
|
|
||||||
@ -8,20 +8,36 @@ subroutine read_basis_pyscf(nBas,nO,nV)
|
|||||||
! Input variables
|
! Input variables
|
||||||
|
|
||||||
integer,intent(in) :: nO(nspin)
|
integer,intent(in) :: nO(nspin)
|
||||||
|
character(len=256),intent(in) :: working_dir
|
||||||
! Local variables
|
|
||||||
|
|
||||||
! Output variables
|
! Output variables
|
||||||
|
|
||||||
integer,intent(out) :: nV(nspin)
|
integer,intent(out) :: nV(nspin)
|
||||||
integer,intent(out) :: nBas
|
integer,intent(out) :: nBas
|
||||||
|
|
||||||
|
! Local variables
|
||||||
|
|
||||||
|
integer :: status
|
||||||
|
character(len=256) :: file_path
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
! Primary basis set information
|
! Primary basis set information
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
open(unit=3,file='int/nBas.dat')
|
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
|
read(3, *) nBas
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
close(unit=3)
|
close(unit=3)
|
||||||
|
|
||||||
! write(*,'(A38)') '--------------------------------------'
|
! 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
|
! Read one-electron integrals related to dipole moment from files
|
||||||
|
|
||||||
@ -8,6 +8,7 @@ subroutine read_dipole_integrals(nBas,R)
|
|||||||
! Input variables
|
! Input variables
|
||||||
|
|
||||||
integer,intent(in) :: nBas
|
integer,intent(in) :: nBas
|
||||||
|
character(len=256),intent(in) :: working_dir
|
||||||
|
|
||||||
! Local variables
|
! Local variables
|
||||||
|
|
||||||
@ -19,36 +20,83 @@ subroutine read_dipole_integrals(nBas,R)
|
|||||||
|
|
||||||
double precision,intent(out) :: R(nBas,nBas,ncart)
|
double precision,intent(out) :: R(nBas,nBas,ncart)
|
||||||
|
|
||||||
|
integer :: status, ios
|
||||||
|
character(len=256) :: file_path
|
||||||
|
|
||||||
|
|
||||||
! Open file with integrals
|
! 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
|
R(:,:,:) = 0d0
|
||||||
|
|
||||||
|
file_path = trim(working_dir) // '/int/x.dat'
|
||||||
|
open(unit=21, file=file_path, status='old', action='read', iostat=status)
|
||||||
|
|
||||||
|
if(status /= 0) then
|
||||||
|
|
||||||
|
print *, "Error opening file: ", file_path
|
||||||
|
stop
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
do
|
do
|
||||||
read(21,*,end=21) mu,nu,Dip
|
read(21,*,iostat=ios) mu,nu,Dip
|
||||||
|
if(ios /= 0) exit
|
||||||
R(mu,nu,1) = Dip
|
R(mu,nu,1) = Dip
|
||||||
R(nu,mu,1) = Dip
|
R(nu,mu,1) = Dip
|
||||||
end do
|
end do
|
||||||
21 close(unit=21)
|
|
||||||
|
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
|
do
|
||||||
read(22,*,end=22) mu,nu,Dip
|
read(22,*,iostat=ios) mu,nu,Dip
|
||||||
|
if(ios /= 0) exit
|
||||||
R(mu,nu,2) = Dip
|
R(mu,nu,2) = Dip
|
||||||
R(nu,mu,2) = Dip
|
R(nu,mu,2) = Dip
|
||||||
end do
|
end do
|
||||||
22 close(unit=22)
|
|
||||||
|
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
|
do
|
||||||
read(23,*,end=23) mu,nu,Dip
|
read(23,*,iostat=ios) mu,nu,Dip
|
||||||
|
if(ios /= 0) exit
|
||||||
R(mu,nu,3) = Dip
|
R(mu,nu,3) = Dip
|
||||||
R(nu,mu,3) = Dip
|
R(nu,mu,3) = Dip
|
||||||
end do
|
end do
|
||||||
23 close(unit=23)
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
close(unit=23)
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
|
||||||
! Print results
|
! Print results
|
||||||
if(debug) then
|
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
|
! Read molecular geometry
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
include 'parameters.h'
|
include 'parameters.h'
|
||||||
|
|
||||||
|
! Input variables
|
||||||
|
|
||||||
|
character(len=256),intent(in) :: working_dir
|
||||||
|
|
||||||
! Ouput variables
|
! Ouput variables
|
||||||
|
|
||||||
integer,intent(in) :: nNuc
|
integer,intent(in) :: nNuc
|
||||||
@ -20,12 +24,23 @@ subroutine read_geometry(nNuc,ZNuc,rNuc,ENuc)
|
|||||||
|
|
||||||
double precision,intent(out) :: ZNuc(nNuc),rNuc(nNuc,ncart),ENuc
|
double precision,intent(out) :: ZNuc(nNuc),rNuc(nNuc,ncart),ENuc
|
||||||
|
|
||||||
|
integer :: status
|
||||||
|
character(len=256) :: file_path
|
||||||
|
|
||||||
! Open file with geometry specification
|
! Open file with geometry specification
|
||||||
|
|
||||||
open(unit=10,file='input/molecule')
|
file_path = trim(working_dir) // '/input/molecule'
|
||||||
open(unit=11,file='input/molecule.xyz')
|
open(unit=10, file=file_path, status='old', action='read', iostat=status)
|
||||||
|
|
||||||
! Read geometry and create xyz file for integrals
|
if(status /= 0) then
|
||||||
|
|
||||||
|
print *, "Error opening file: ", file_path
|
||||||
|
stop
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
! Read geometry and create xyz file for integrals
|
||||||
|
open(unit=11,file=trim(working_dir) // '/input/molecule.xyz')
|
||||||
|
|
||||||
read(10,*)
|
read(10,*)
|
||||||
read(10,*)
|
read(10,*)
|
||||||
@ -40,23 +55,39 @@ subroutine read_geometry(nNuc,ZNuc,rNuc,ENuc)
|
|||||||
ZNuc(i) = dble(element_number(El))
|
ZNuc(i) = dble(element_number(El))
|
||||||
end do
|
end do
|
||||||
|
|
||||||
! Compute nuclear repulsion energy
|
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
|
||||||
|
|
||||||
ENuc = 0
|
|
||||||
open(unit=3,file='int/ENuc.dat')
|
|
||||||
read(3,*) ENuc
|
read(3,*) ENuc
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
close(unit=3)
|
close(unit=3)
|
||||||
|
|
||||||
! do i=1,nNuc-1
|
! Compute nuclear repulsion energy
|
||||||
|
!ENuc = 0.d0
|
||||||
|
!do i=1,nNuc-1
|
||||||
! do j=i+1,nNuc
|
! 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
|
! 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))
|
! ENuc = ENuc + ZNuc(i)*ZNuc(j)/(AntoBo*sqrt(RAB))
|
||||||
! end do
|
! end do
|
||||||
! end do
|
!end do
|
||||||
|
|
||||||
! Close file with geometry specification
|
|
||||||
close(unit=10)
|
|
||||||
close(unit=11)
|
|
||||||
|
|
||||||
! Print geometry
|
! Print geometry
|
||||||
write(*,'(A28)') '------------------'
|
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
|
! Read one- and two-electron integrals from files
|
||||||
|
|
||||||
@ -8,6 +8,7 @@ subroutine read_integrals(nBas_AOs, S, T, V, Hc, G)
|
|||||||
! Input variables
|
! Input variables
|
||||||
|
|
||||||
integer,intent(in) :: nBas_AOs
|
integer,intent(in) :: nBas_AOs
|
||||||
|
character(len=256),intent(in) :: working_dir
|
||||||
|
|
||||||
! Local variables
|
! 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) :: Hc(nBas_AOs,nBas_AOs)
|
||||||
double precision,intent(out) :: G(nBas_AOs,nBas_AOs,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
|
! Open file with integrals
|
||||||
|
|
||||||
debug = .false.
|
debug = .false.
|
||||||
@ -32,46 +36,67 @@ subroutine read_integrals(nBas_AOs, S, T, V, Hc, G)
|
|||||||
|
|
||||||
print*, 'Scaling integrals by ',lambda
|
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
|
S(:,:) = 0d0
|
||||||
do
|
do
|
||||||
read(8,*,end=8) mu,nu,Ov
|
read(8,*,iostat=ios) mu,nu,Ov
|
||||||
|
if(ios /= 0) exit
|
||||||
S(mu,nu) = Ov
|
S(mu,nu) = Ov
|
||||||
S(nu,mu) = Ov
|
S(nu,mu) = Ov
|
||||||
end do
|
end do
|
||||||
8 close(unit=8)
|
endif
|
||||||
|
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
|
T(:,:) = 0d0
|
||||||
do
|
do
|
||||||
read(9,*,end=9) mu,nu,Kin
|
read(9,*,iostat=ios) mu,nu,Kin
|
||||||
|
if(ios /= 0) exit
|
||||||
T(mu,nu) = Kin
|
T(mu,nu) = Kin
|
||||||
T(nu,mu) = Kin
|
T(nu,mu) = Kin
|
||||||
end do
|
end do
|
||||||
9 close(unit=9)
|
endif
|
||||||
|
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
|
V(:,:) = 0d0
|
||||||
do
|
do
|
||||||
read(10,*,end=10) mu,nu,Nuc
|
read(10,*,iostat=ios) mu,nu,Nuc
|
||||||
|
if(ios /= 0) exit
|
||||||
V(mu,nu) = Nuc
|
V(mu,nu) = Nuc
|
||||||
V(nu,mu) = Nuc
|
V(nu,mu) = Nuc
|
||||||
end do
|
end do
|
||||||
10 close(unit=10)
|
endif
|
||||||
|
close(unit=10)
|
||||||
|
|
||||||
! Define core Hamiltonian
|
! ---
|
||||||
|
|
||||||
|
! Define core Hamiltonian
|
||||||
Hc(:,:) = T(:,:) + V(:,:)
|
Hc(:,:) = T(:,:) + V(:,:)
|
||||||
|
|
||||||
! Read 2e-integrals
|
! Read 2e-integrals
|
||||||
@ -94,9 +119,16 @@ subroutine read_integrals(nBas_AOs, S, T, V, Hc, G)
|
|||||||
! 11 close(unit=11)
|
! 11 close(unit=11)
|
||||||
|
|
||||||
! binary file
|
! 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
|
read(11) G
|
||||||
close(11)
|
endif
|
||||||
|
close(unit=11)
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
! Print results
|
! 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
|
! Read number of atoms and number of electrons
|
||||||
|
|
||||||
@ -11,6 +11,10 @@ subroutine read_molecule(nNuc,nO,nC,nR)
|
|||||||
integer :: nCore
|
integer :: nCore
|
||||||
integer :: nRyd
|
integer :: nRyd
|
||||||
|
|
||||||
|
! Input variables
|
||||||
|
|
||||||
|
character(len=256),intent(in) :: working_dir
|
||||||
|
|
||||||
! Output variables
|
! Output variables
|
||||||
|
|
||||||
integer,intent(out) :: nNuc
|
integer,intent(out) :: nNuc
|
||||||
@ -18,11 +22,22 @@ subroutine read_molecule(nNuc,nO,nC,nR)
|
|||||||
integer,intent(out) :: nC(nspin)
|
integer,intent(out) :: nC(nspin)
|
||||||
integer,intent(out) :: nR(nspin)
|
integer,intent(out) :: nR(nspin)
|
||||||
|
|
||||||
|
integer :: status
|
||||||
|
character(len=256) :: file_path
|
||||||
|
|
||||||
! Open file with geometry specification
|
! 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
|
||||||
|
|
||||||
|
print *, "Error opening file: ", file_path
|
||||||
|
stop
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
! Read number of atoms and number of electrons
|
||||||
|
|
||||||
read(1,*)
|
read(1,*)
|
||||||
read(1,*) nNuc,nO(1),nO(2),nCore,nRyd
|
read(1,*) nNuc,nO(1),nO(2),nCore,nRyd
|
||||||
@ -37,7 +52,7 @@ subroutine read_molecule(nNuc,nO,nC,nR)
|
|||||||
nC(:) = nCore/2
|
nC(:) = nCore/2
|
||||||
nR(:) = nRyd/2
|
nR(:) = nRyd/2
|
||||||
|
|
||||||
! Print results
|
! Print results
|
||||||
|
|
||||||
write(*,'(A28)') '----------------------'
|
write(*,'(A28)') '----------------------'
|
||||||
write(*,'(A28,1X,I16)') 'Number of atoms',nNuc
|
write(*,'(A28,1X,I16)') 'Number of atoms',nNuc
|
||||||
@ -55,8 +70,9 @@ subroutine read_molecule(nNuc,nO,nC,nR)
|
|||||||
write(*,'(A28)') '----------------------'
|
write(*,'(A28)') '----------------------'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
! Close file with geometry specification
|
endif
|
||||||
|
|
||||||
|
! Close file with geometry specification
|
||||||
close(unit=1)
|
close(unit=1)
|
||||||
|
|
||||||
end subroutine
|
end subroutine
|
||||||
|
Loading…
Reference in New Issue
Block a user