guess read implementation

input/options

@@ -1,5 +1,5 @@
 # HF: maxSCF thresh   DIIS n_diis guess_type ortho_type mix_guess level_shift stability
-      256   0.0000001  T    5     2          1          F         1.0         F
+      512    0.0000001  T    5     2          1          F         1.0         F
 # MP: 
       
 # CC: maxSCF thresh   DIIS n_diis
@@ -15,6 +15,6 @@
 # ACFDT: AC Kx  XBS
          F  F   T
 # BSE: BSE dBSE dTDA evDyn
-        T    T    T    T
+        T    T    T    F
 # MCMP2: nMC    nEq    nWalk dt  nPrint iSeed doDrift
          1000000 100000 10    0.3 10000 1234  T

src/HF/RHF.f90

@@ -204,6 +204,10 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc
   call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int,dipole)
   call print_RHF(nBas,nO,e,C,ENuc,ET,EV,EJ,EK,ERHF,dipole)
 
+! dump orbitals for potential restart
+
+  call dump_orbitals(nBas,c)
+
 ! Compute Vx for post-HF calculations
 
   call mo_fock_exchange_potential(nBas,c,P,ERI,Vx)

src/HF/dump_orbitals.f90

@@ -0,0 +1,36 @@
+subroutine dump_orbitals(nBas,c)
+
+! Write orbitals in a file
+
+  implicit none
+  include 'parameters.h'
+
+! Input variables
+
+  integer,intent(in)            :: nBas
+
+! Local variables
+
+  integer                       :: mu,p
+
+! Output variables
+
+  double precision,intent(out)  :: c(nBas,nBas)
+
+! Open file with orbitals
+
+  open(unit=12,file='int/MO.dat')
+
+! Dump orbitals
+
+  do mu=1,nBas
+    do p=1,nBas
+      if(abs(c(mu,p)) > 1d-15) write(12,'(I6,I6,F20.15)') mu,p,c(mu,p)
+    enddo
+  enddo
+
+! Close file
+
+  12 close(unit=12)
+
+end subroutine dump_orbitals

src/HF/mo_guess.f90

@@ -20,7 +20,11 @@ subroutine mo_guess(nBas,guess_type,S,Hc,X,c)
 
   double precision,intent(out)  :: c(nBas,nBas)
 
-  if(guess_type == 1) then
+  if(guess_type == 0) then
+
+    call read_guess(nBas,c)
+
+  elseif(guess_type == 1) then
 
     call core_guess(nBas,Hc,X,c)
 

src/HF/read_guess.f90

@@ -0,0 +1,50 @@
+subroutine read_guess(nBas,c)
+
+! Read the orbitals from a file
+
+  implicit none
+  include 'parameters.h'
+
+! Input variables
+
+  integer,intent(in)            :: nBas
+
+! Local variables
+
+  logical                       :: debug
+  integer                       :: mu,p
+  double precision              :: coeff
+
+! Output variables
+
+  double precision,intent(out)  :: c(nBas,nBas)
+
+! Open file with orbitals
+
+  debug = .false.
+
+  open(unit=12,file='int/MO.dat')
+
+! Read coefficients
+
+  c(:,:) = 0d0
+  do 
+    read(12,*,end=12) mu,p,coeff
+    c(mu,p) = coeff
+    c(mu,p) = coeff
+  enddo
+
+! Close file
+
+  12 close(unit=12)
+
+! Print results
+  if(debug) then
+    write(*,'(A28)') '----------------------'
+    write(*,'(A28)') 'Orbitals'
+    write(*,'(A28)') '----------------------'
+    call matout(nBas,nBas,c)
+    write(*,*)
+  endif
+
+end subroutine read_guess