Added Hmo.qp

devel/import_integrals/export_integrals_mo.irp.f

@@ -61,6 +61,7 @@ subroutine run
   call write_2d('T_mo.qp',mo_kinetic_integrals)
   call write_2d('P_mo.qp',mo_pseudo_integrals)
   call write_2d('V_mo.qp',mo_integrals_n_e)
+  call write_2d('H_mo.qp',mo_one_e_integrals)
 
   iunit = getunitandopen('W_mo.qp','w')
   do l=1,mo_num

devel/import_integrals/import_integrals_mo.irp.f

@@ -19,11 +19,11 @@ subroutine run
 !
 ! Tmo.qp : kinetic energy integrals
 !
-! Smo.qp : overlap matrix
-!
 ! Pmo.qp : pseudopotential integrals
 !
 ! Vmo.qp : electron-nucleus potential
+
+! Hmo.qp : one-electron integrals. If Hmo is present, don't try to read V,P,T
 !
 ! Wmo.qp : electron repulsion integrals
 !
@@ -37,11 +37,15 @@ subroutine run
   double precision, allocatable  :: A(:,:)
 
   integer                        :: n_integrals
+  logical                        :: exists
   integer(key_kind), allocatable :: buffer_i(:)
   real(integral_kind), allocatable :: buffer_values(:)
 
   allocate(buffer_i(mo_num**3), buffer_values(mo_num**3))
   allocate (A(mo_num,mo_num))
+  PROVIDE mo_two_e_integrals_in_map
+
+  ! Nuclear repulsion
 
   A(1,1) = huge(1.d0)
   iunit = getunitandopen('E.qp','r')
@@ -53,6 +57,36 @@ subroutine run
     call ezfio_set_nuclei_io_nuclear_repulsion('Read')
   endif
 
+
+  ! One-electron integrals
+
+  exists = .False.
+  inquire(file='Hmo.qp',exist=exists)
+  if (exists) then
+
+    A = 0.d0
+    i = 1
+    j = 1
+    iunit = getunitandopen('Hmo.qp','r')
+    do
+      read (iunit,*,end=8) i,j, integral
+      if (i<0 .or. i>mo_num) then
+        print *, i
+        stop 'i out of bounds in Hmo.qp'
+      endif
+      if (j<0 .or. j>mo_num) then
+        print *, j
+        stop 'j out of bounds in Hmo.qp'
+      endif
+      A(i,j) = integral
+    enddo
+    8 continue
+    close(iunit)
+    call ezfio_set_mo_one_e_ints_mo_one_e_integrals(A)
+    call ezfio_set_mo_one_e_ints_io_mo_one_e_integrals('Read')
+
+  else
+
     A = 0.d0
     i = 1
     j = 1
@@ -116,6 +150,10 @@ subroutine run
     call ezfio_set_mo_one_e_ints_mo_integrals_n_e(A)
     call ezfio_set_mo_one_e_ints_io_mo_integrals_n_e('Read')
 
+  end if
+
+  ! Two-electron integrals
+
   iunit = getunitandopen('Wmo.qp','r')
   n_integrals=0
   i = 1

devel/svdwf/Evar_TruncSVD.irp.f

@@ -158,10 +158,9 @@ subroutine run
     enddo
     TOUCH psi_bilinear_matrix
     call update_wf_of_psi_bilinear_matrix(.False.)
-    print*, r, PSI_energy(1) + nuclear_repulsion !CI_energy(1)
+    print*, r, PSI_energy(1) + nuclear_repulsion, s2_values(1) !CI_energy(1)
+    call save_wavefunction()
   enddo
-  !!$OMP END DO
-  !!$OMP END PARALLEL
   deallocate(U,D,V)
   ! !!!
 end