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

@@ -19,29 +19,33 @@ 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
 !
   END_DOC
 
-  integer :: iunit
+  integer                        :: iunit
-  integer :: getunitandopen
+  integer                        :: getunitandopen
 
-  integer ::i,j,k,l
+  integer                        :: i,j,k,l
-  double precision :: integral
+  double precision               :: integral
-  double precision, allocatable :: A(:,:)
+  double precision, allocatable  :: A(:,:)
 
-  integer             :: n_integrals
+  integer                        :: n_integrals
-  integer(key_kind), allocatable   :: buffer_i(:)
+  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')
@@ -53,68 +57,102 @@ subroutine run
     call ezfio_set_nuclei_io_nuclear_repulsion('Read')
   endif
 
-  A = 0.d0
-  i = 1
-  j = 1
-  iunit = getunitandopen('Tmo.qp','r')
-  do
-    read (iunit,*,end=10) i,j, integral
-    if (i<0 .or. i>mo_num) then
-       print *, i
-       stop 'i out of bounds in Tmo.qp'
-    endif
-    if (j<0 .or. j>mo_num) then
-       print *, j
-       stop 'j out of bounds in Tmo.qp'
-    endif
-    A(i,j) = integral
-  enddo
-  10 continue
-  close(iunit)
-  call ezfio_set_mo_one_e_ints_mo_integrals_kinetic(A)
-  call ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic('Read')
 
-  A = 0.d0
+  ! One-electron integrals
-  i = 1
-  j = 1
-  iunit = getunitandopen('Pmo.qp','r')
-  do
-    read (iunit,*,end=14) i,j, integral
-    if (i<0 .or. i>mo_num) then
-       print *, i
-       stop 'i out of bounds in Pmo.qp'
-    endif
-    if (j<0 .or. j>mo_num) then
-       print *, j
-       stop 'j out of bounds in Pmo.qp'
-    endif
-    A(i,j) = integral
-  enddo
-  14 continue
-  close(iunit)
-  call ezfio_set_mo_one_e_ints_mo_integrals_pseudo(A)
-  call ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo('Read')
 
-  A = 0.d0
+  exists = .False.
-  i = 1
+  inquire(file='Hmo.qp',exist=exists)
-  j = 1
+  if (exists) then
-  iunit = getunitandopen('Vmo.qp','r')
+
-  do
+    A = 0.d0
-    read (iunit,*,end=12) i,j, integral
+    i = 1
-    if (i<0 .or. i>mo_num) then
+    j = 1
-       print *, i
+    iunit = getunitandopen('Hmo.qp','r')
-       stop 'i out of bounds in Vmo.qp'
+    do
-    endif
+      read (iunit,*,end=8) i,j, integral
-    if (j<0 .or. j>mo_num) then
+      if (i<0 .or. i>mo_num) then
-       print *, j
+        print *, i
-       stop 'j out of bounds in Vmo.qp'
+        stop 'i out of bounds in Hmo.qp'
-    endif
+      endif
-    A(i,j) = integral
+      if (j<0 .or. j>mo_num) then
-  enddo
+        print *, j
-  12 continue
+        stop 'j out of bounds in Hmo.qp'
-  close(iunit)
+      endif
-  call ezfio_set_mo_one_e_ints_mo_integrals_n_e(A)
+      A(i,j) = integral
-  call ezfio_set_mo_one_e_ints_io_mo_integrals_n_e('Read')
+    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
+    iunit = getunitandopen('Tmo.qp','r')
+    do
+      read (iunit,*,end=10) i,j, integral
+      if (i<0 .or. i>mo_num) then
+        print *, i
+        stop 'i out of bounds in Tmo.qp'
+      endif
+      if (j<0 .or. j>mo_num) then
+        print *, j
+        stop 'j out of bounds in Tmo.qp'
+      endif
+      A(i,j) = integral
+    enddo
+    10 continue
+    close(iunit)
+    call ezfio_set_mo_one_e_ints_mo_integrals_kinetic(A)
+    call ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic('Read')
+
+    A = 0.d0
+    i = 1
+    j = 1
+    iunit = getunitandopen('Pmo.qp','r')
+    do
+      read (iunit,*,end=14) i,j, integral
+      if (i<0 .or. i>mo_num) then
+        print *, i
+        stop 'i out of bounds in Pmo.qp'
+      endif
+      if (j<0 .or. j>mo_num) then
+        print *, j
+        stop 'j out of bounds in Pmo.qp'
+      endif
+      A(i,j) = integral
+    enddo
+    14 continue
+    close(iunit)
+    call ezfio_set_mo_one_e_ints_mo_integrals_pseudo(A)
+    call ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo('Read')
+
+    A = 0.d0
+    i = 1
+    j = 1
+    iunit = getunitandopen('Vmo.qp','r')
+    do
+      read (iunit,*,end=12) i,j, integral
+      if (i<0 .or. i>mo_num) then
+        print *, i
+        stop 'i out of bounds in Vmo.qp'
+      endif
+      if (j<0 .or. j>mo_num) then
+        print *, j
+        stop 'j out of bounds in Vmo.qp'
+      endif
+      A(i,j) = integral
+    enddo
+    12 continue
+    close(iunit)
+    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

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