mirror of https://github.com/pfloos/quack
merge eDFT in QuAcK
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@ -36,5 +36,3 @@
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0.191734 -0.0364788 -0.017035
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# choice of UCC exchange coefficient : 1 for Cx1, 2 for Cx2, 3 for Cx1*Cx2
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2
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# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
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1000 0.00001 T 5 1 1
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@ -314,7 +314,8 @@ program QuAcK
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if(doKS) then
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call cpu_time(start_KS)
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call eDFT(nNuc,ZNuc,rNuc,nBas,nEl,nC,nO,nV,nR,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
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call eDFT(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,nC, &
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nO,nV,nR,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
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max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI_AO,dipole_int)
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call cpu_time(end_KS)
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@ -1,15 +1,21 @@
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subroutine eDFT(nNuc,ZNuc,rNuc,nBas,nEl,nC,nO,nV,nR,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
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max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI_AO,dipole_int)
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subroutine eDFT(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,nC,nO,nV,nR, &
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nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
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max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI,dipole_int)
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! exchange-correlation density-functional theory calculations
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! use xc_f90_lib_m
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use xc_f90_lib_m
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: maxSCF
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integer,intent(in) :: max_diis
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integer,intent(in) :: guess_type
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double precision,intent(in) :: thresh
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integer,intent(in) :: nNuc
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integer,intent(in) :: nBas
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integer,intent(in) :: nEl(nspin)
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@ -17,12 +23,12 @@ subroutine eDFT(nNuc,ZNuc,rNuc,nBas,nEl,nC,nO,nV,nR,nShell,TotAngMomShell,Center
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nV(nspin)
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integer,intent(in) :: nR(nspin)
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double precision,intent(in) :: ENuc,Ew
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ZNuc(nNuc)
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double precision,intent(in) :: rNuc(nNuc,ncart)
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integer,intent(in) :: nBas,nShell
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integer,intent(in) :: nShell
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double precision,intent(in) :: CenterShell(maxShell,ncart)
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integer,intent(in) :: TotAngMomShell(maxShell)
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integer,intent(in) :: KShell(maxShell)
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@ -43,8 +49,7 @@ subroutine eDFT(nNuc,ZNuc,rNuc,nBas,nEl,nC,nO,nV,nR,nShell,TotAngMomShell,Center
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! Local variables
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double precision,allocatable :: min_exponent(:,:)
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double precision,allocatable :: max_exponent(:)
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double precision :: Ew
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double precision,allocatable :: c(:,:)
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character(len=8) :: method
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@ -72,12 +77,6 @@ subroutine eDFT(nNuc,ZNuc,rNuc,nBas,nEl,nC,nO,nV,nR,nShell,TotAngMomShell,Center
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logical :: doNcentered
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double precision,allocatable :: wEns(:)
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integer :: maxSCF,max_diis
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double precision :: thresh
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logical :: DIIS
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integer :: guess_type
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integer :: ortho_type
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double precision,allocatable :: occnum(:,:,:)
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integer :: Cx_choice
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@ -102,11 +101,11 @@ subroutine eDFT(nNuc,ZNuc,rNuc,nBas,nEl,nC,nO,nV,nR,nShell,TotAngMomShell,Center
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! DFT options
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!------------------------------------------------------------------------
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! Allocate ensemble weights
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! Allocate ensemble weights and MO coefficients
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allocate(wEns(maxEns),occnum(nBas,nspin,maxEns))
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allocate(c(nBas,nspin),wEns(maxEns),occnum(nBas,nspin,maxEns))
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call read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,aCC_w1,aCC_w2, &
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maxSCF,thresh,DIIS,max_diis,guess_type,ortho_type,doNcentered,occnum,Cx_choice)
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doNcentered,occnum,Cx_choice)
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!------------------------------------------------------------------------
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! Construct quadrature grid
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@ -221,4 +220,4 @@ subroutine eDFT(nNuc,ZNuc,rNuc,nBas,nEl,nC,nO,nV,nR,nShell,TotAngMomShell,Center
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!------------------------------------------------------------------------
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! End of eDFT
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!------------------------------------------------------------------------
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end program eDFT
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end subroutine eDFT
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@ -1,5 +1,5 @@
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subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,aCC_w1,aCC_w2, &
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maxSCF,thresh,DIIS,max_diis,guess_type,ortho_type,doNcentered,occnum,Cx_choice)
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doNcentered,occnum,Cx_choice)
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! Read DFT options
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@ -31,12 +31,6 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,
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double precision,intent(out) :: aCC_w2(3)
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double precision,intent(out) :: occnum(nBas,nspin,maxEns)
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integer,intent(out) :: maxSCF
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double precision,intent(out) :: thresh
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logical,intent(out) :: DIIS
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integer,intent(out) :: max_diis
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integer,intent(out) :: guess_type
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integer,intent(out) :: ortho_type
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integer,intent(out) :: Cx_choice
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! Open file with method specification
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@ -181,22 +175,6 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,
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call matout(3,1,aCC_w2)
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write(*,*)
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! Read KS options
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maxSCF = 64
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thresh = 1d-6
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DIIS = .false.
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max_diis = 5
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guess_type = 1
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ortho_type = 1
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read(1,*)
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read(1,*) maxSCF,thresh,answer,max_diis,guess_type,ortho_type
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if(answer == 'T') DIIS = .true.
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if(.not.DIIS) max_diis = 1
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! Close file with options
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close(unit=1)
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@ -166,7 +166,7 @@ build_main = "\n".join([
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build_GoDuck,
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])
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exe_dirs = [ "QuAcK", "eDFT" ]
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exe_dirs = [ "QuAcK"]
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lib_dirs = list(filter(lambda x: os.path.isdir(x) and \
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x not in exe_dirs, os.listdir(".")))
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@ -239,7 +239,7 @@ rule build_lib
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sources = filter(lambda x: x.endswith(".f") or x.endswith(".f90"), sources)
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sources = " ".join(sources)
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f.write("build $LDIR/{0}.a: build_lib {1}\n dir = $SDIR/{0}\n".format(libname, sources))
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f.write("build all: phony $QUACK_ROOT/GoDuck $BDIR/QuAcK $BDIR/eDFT\n")
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f.write("build all: phony $QUACK_ROOT/GoDuck $BDIR/QuAcK\n")
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f.write("default all\n")
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def create_makefile(directory):
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