merge eDFT in QuAcK

input/dft

@@ -36,5 +36,3 @@
 0.191734 -0.0364788 -0.017035
 # choice of UCC exchange coefficient : 1 for Cx1, 2 for Cx2, 3 for Cx1*Cx2
 2
-# GOK-DFT: maxSCF thresh   DIIS n_diis guess_type ortho_type
-           1000    0.00001   T     5      1          1

src/QuAcK/QuAcK.f90

@@ -314,7 +314,8 @@ program QuAcK
   if(doKS) then
 
     call cpu_time(start_KS)
-    call eDFT(nNuc,ZNuc,rNuc,nBas,nEl,nC,nO,nV,nR,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
+    call eDFT(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,nC, & 
+              nO,nV,nR,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
               max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI_AO,dipole_int)
              
     call cpu_time(end_KS)

src/eDFT/eDFT.f90

@@ -1,15 +1,21 @@
-subroutine eDFT(nNuc,ZNuc,rNuc,nBas,nEl,nC,nO,nV,nR,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
+subroutine eDFT(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,nC,nO,nV,nR, & 
-              max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI_AO,dipole_int)
+                nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
+                max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI,dipole_int)
 
 ! exchange-correlation density-functional theory calculations
 
-! use xc_f90_lib_m
+  use xc_f90_lib_m
 
   implicit none
   include 'parameters.h'
 
 ! Input variables
 
+  integer,intent(in)            :: maxSCF
+  integer,intent(in)            :: max_diis
+  integer,intent(in)            :: guess_type
+  double precision,intent(in)   :: thresh
+
   integer,intent(in)            :: nNuc
   integer,intent(in)            :: nBas
   integer,intent(in)            :: nEl(nspin)
@@ -17,12 +23,12 @@ subroutine eDFT(nNuc,ZNuc,rNuc,nBas,nEl,nC,nO,nV,nR,nShell,TotAngMomShell,Center
   integer,intent(in)            :: nO(nspin)
   integer,intent(in)            :: nV(nspin)
   integer,intent(in)            :: nR(nspin)
-  double precision,intent(in)   :: ENuc,Ew
+  double precision,intent(in)   :: ENuc
 
   double precision,intent(in)   :: ZNuc(nNuc)
   double precision,intent(in)   :: rNuc(nNuc,ncart)
 
-  integer,intent(in)            :: nBas,nShell
+  integer,intent(in)            :: nShell
   double precision,intent(in)   :: CenterShell(maxShell,ncart)
   integer,intent(in)            :: TotAngMomShell(maxShell)
   integer,intent(in)            :: KShell(maxShell)
@@ -43,8 +49,7 @@ subroutine eDFT(nNuc,ZNuc,rNuc,nBas,nEl,nC,nO,nV,nR,nShell,TotAngMomShell,Center
 
 ! Local variables
 
-  double precision,allocatable  :: min_exponent(:,:)
+  double precision              :: Ew
-  double precision,allocatable  :: max_exponent(:)
   double precision,allocatable  :: c(:,:)
 
   character(len=8)              :: method
@@ -72,12 +77,6 @@ subroutine eDFT(nNuc,ZNuc,rNuc,nBas,nEl,nC,nO,nV,nR,nShell,TotAngMomShell,Center
   logical                       :: doNcentered
   double precision,allocatable  :: wEns(:)
 
-  integer                       :: maxSCF,max_diis
-  double precision              :: thresh
-  logical                       :: DIIS
-  integer                       :: guess_type
-  integer                       :: ortho_type
-
   double precision,allocatable  :: occnum(:,:,:) 
   integer                       :: Cx_choice
 
@@ -102,11 +101,11 @@ subroutine eDFT(nNuc,ZNuc,rNuc,nBas,nEl,nC,nO,nV,nR,nShell,TotAngMomShell,Center
 ! DFT options
 !------------------------------------------------------------------------
 
-! Allocate ensemble weights
+! Allocate ensemble weights and MO coefficients
 
-  allocate(wEns(maxEns),occnum(nBas,nspin,maxEns))
+  allocate(c(nBas,nspin),wEns(maxEns),occnum(nBas,nspin,maxEns))
   call read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,aCC_w1,aCC_w2, & 
-                        maxSCF,thresh,DIIS,max_diis,guess_type,ortho_type,doNcentered,occnum,Cx_choice)
+                        doNcentered,occnum,Cx_choice)
 
 !------------------------------------------------------------------------
 ! Construct quadrature grid
@@ -221,4 +220,4 @@ subroutine eDFT(nNuc,ZNuc,rNuc,nBas,nEl,nC,nO,nV,nR,nShell,TotAngMomShell,Center
 !------------------------------------------------------------------------
 ! End of eDFT
 !------------------------------------------------------------------------
-end program eDFT
+end subroutine eDFT

src/eDFT/read_options_dft.f90

@@ -1,5 +1,5 @@
 subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,aCC_w1,aCC_w2, & 
-                            maxSCF,thresh,DIIS,max_diis,guess_type,ortho_type,doNcentered,occnum,Cx_choice)
+                            doNcentered,occnum,Cx_choice)
 
 ! Read DFT options
 
@@ -31,12 +31,6 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,
   double precision,intent(out)  :: aCC_w2(3)
   double precision,intent(out)  :: occnum(nBas,nspin,maxEns)
 
-  integer,intent(out)           :: maxSCF
-  double precision,intent(out)  :: thresh
-  logical,intent(out)           :: DIIS
-  integer,intent(out)           :: max_diis
-  integer,intent(out)           :: guess_type
-  integer,intent(out)           :: ortho_type
   integer,intent(out)           :: Cx_choice
 
 ! Open file with method specification
@@ -181,22 +175,6 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,
   call matout(3,1,aCC_w2)
   write(*,*) 
 
-! Read KS options
-
-  maxSCF     = 64
-  thresh     = 1d-6
-  DIIS       = .false.
-  max_diis   = 5
-  guess_type = 1
-  ortho_type = 1
-
-  read(1,*)
-  read(1,*) maxSCF,thresh,answer,max_diis,guess_type,ortho_type
-
-  if(answer == 'T') DIIS = .true.
-
-  if(.not.DIIS) max_diis = 1
-
 ! Close file with options
 
   close(unit=1)

src/make_ninja.py

@@ -166,7 +166,7 @@ build_main = "\n".join([
 	build_GoDuck,
 ])
 
-exe_dirs = [ "QuAcK", "eDFT" ]
+exe_dirs = [ "QuAcK"]
 lib_dirs = list(filter(lambda x: os.path.isdir(x) and \
                                  x not in exe_dirs, os.listdir(".")))
 
@@ -239,7 +239,7 @@ rule build_lib
             sources = filter(lambda x: x.endswith(".f") or x.endswith(".f90"), sources)
             sources = " ".join(sources)
             f.write("build $LDIR/{0}.a: build_lib {1}\n  dir = $SDIR/{0}\n".format(libname, sources))
-        f.write("build all: phony $QUACK_ROOT/GoDuck $BDIR/QuAcK $BDIR/eDFT\n")
+        f.write("build all: phony $QUACK_ROOT/GoDuck $BDIR/QuAcK\n")
         f.write("default all\n")
 
 def create_makefile(directory):