add hmo.qp to import_integrals

devel/import_integrals/import_integrals_mo.irp.f

@@ -25,6 +25,8 @@ subroutine run
 !
 ! Vmo.qp : electron-nucleus potential
 !
+! hmo.qp : core hamiltonian. If hmo exists, the other 1-e files are not read
+!
 ! Wmo.qp : electron repulsion integrals
 !
   END_DOC
@@ -53,68 +55,95 @@ subroutine run
     call ezfio_set_nuclei_io_nuclear_repulsion('Read')
   endif
 
-  A = 0.d0
+  logical                        :: exists
-  i = 1
+  inquire(file='hmo.qp',exist=exists)
-  j = 1
+  if (exists) then
-  iunit = getunitandopen('Tmo.qp','r')
+    A = 0.d0
-  do
+    i = 1
-    read (iunit,*,end=10) i,j, integral
+    j = 1
-    if (i<0 .or. i>mo_num) then
+    iunit = getunitandopen('hmo.qp','r')
-       print *, i
+    do while(.true.)
-       stop 'i out of bounds in Tmo.qp'
+      read (iunit,*,end=23) i,j, integral
-    endif
+      if (i<0 .or. i>mo_num) then
-    if (j<0 .or. j>mo_num) then
+        print *, i
-       print *, j
+        stop 'i out of bounds in hmo.qp'
-       stop 'j out of bounds in Tmo.qp'
+      endif
-    endif
+      if (j<0 .or. j>mo_num) then
-    A(i,j) = integral
+        print *, j
-  enddo
+        stop 'j out of bounds in hmo.qp'
-  10 continue
+      endif
-  close(iunit)
+      A(i,j) = integral
-  call ezfio_set_mo_one_e_ints_mo_integrals_kinetic(A)
+    enddo
-  call ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic('Read')
+    23 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')
 
-  A = 0.d0
+  else
-  i = 1
+    A = 0.d0
-  j = 1
+    i = 1
-  iunit = getunitandopen('Pmo.qp','r')
+    j = 1
-  do
+    iunit = getunitandopen('Tmo.qp','r')
-    read (iunit,*,end=14) i,j, integral
+    do
-    if (i<0 .or. i>mo_num) then
+      read (iunit,*,end=10) i,j, integral
-       print *, i
+      if (i<0 .or. i>mo_num) then
-       stop 'i out of bounds in Pmo.qp'
+        print *, i
-    endif
+        stop 'i out of bounds in Tmo.qp'
-    if (j<0 .or. j>mo_num) then
+      endif
-       print *, j
+      if (j<0 .or. j>mo_num) then
-       stop 'j out of bounds in Pmo.qp'
+        print *, j
-    endif
+        stop 'j out of bounds in Tmo.qp'
-    A(i,j) = integral
+      endif
-  enddo
+      A(i,j) = integral
-  14 continue
+    enddo
-  close(iunit)
+    10 continue
-  call ezfio_set_mo_one_e_ints_mo_integrals_pseudo(A)
+    close(iunit)
-  call ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo('Read')
+    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
+    A = 0.d0
-  i = 1
+    i = 1
-  j = 1
+    j = 1
-  iunit = getunitandopen('Vmo.qp','r')
+    iunit = getunitandopen('Pmo.qp','r')
-  do
+    do
-    read (iunit,*,end=12) i,j, integral
+      read (iunit,*,end=14) i,j, integral
-    if (i<0 .or. i>mo_num) then
+      if (i<0 .or. i>mo_num) then
-       print *, i
+        print *, i
-       stop 'i out of bounds in Vmo.qp'
+        stop 'i out of bounds in Pmo.qp'
-    endif
+      endif
-    if (j<0 .or. j>mo_num) then
+      if (j<0 .or. j>mo_num) then
-       print *, j
+        print *, j
-       stop 'j out of bounds in Vmo.qp'
+        stop 'j out of bounds in Pmo.qp'
-    endif
+      endif
-    A(i,j) = integral
+      A(i,j) = integral
-  enddo
+    enddo
-  12 continue
+    14 continue
-  close(iunit)
+    close(iunit)
-  call ezfio_set_mo_one_e_ints_mo_integrals_n_e(A)
+    call ezfio_set_mo_one_e_ints_mo_integrals_pseudo(A)
-  call ezfio_set_mo_one_e_ints_io_mo_integrals_n_e('Read')
+    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')
+
+  endif
 
   iunit = getunitandopen('Wmo.qp','r')
   n_integrals=0

devel/svdwf/svdwf.irp.f

@@ -53,6 +53,10 @@ subroutine run
   print *, 'threshold: ', 2.858 * D(k/2)
   print *, 'Entropy  : ', entropy
 
+  call ezfio_set_spindeterminants_psi_svd_alpha(U)
+  call ezfio_set_spindeterminants_psi_svd_beta (Vt)
+  call ezfio_set_spindeterminants_psi_svd_coefs(D)
+
 !  do i=1,n_det_alpha_unique
 !    print '(I6,4(X,F12.8))', i, U(i,1:4)
 !  enddo

stable/utilities/truncate_wf.irp.f

@@ -55,16 +55,16 @@ subroutine routine_s2
  integer :: i,j,k
  double precision :: accu(N_states)
 
- print *,  'Weights of the SOP'
+ print *,  'Weights of the CFG'
  do i=1,N_det
-   print *,  i, real(weight_occ_pattern(det_to_occ_pattern(i),:)), real(sum(weight_occ_pattern(det_to_occ_pattern(i),:)))
+   print *,  i, real(weight_configuration(det_to_configuration(i),:)), real(sum(weight_configuration(det_to_configuration(i),:)))
  enddo
  print*, 'Min weight of the occupation pattern ?'
  read(5,*) wmin
 
  ndet_max = 0
  do i=1,N_det
-   if (maxval(weight_occ_pattern( det_to_occ_pattern(i),:)) < wmin) cycle
+   if (maxval(weight_configuration( det_to_configuration(i),:)) < wmin) cycle
    ndet_max = ndet_max+1
  enddo
 
@@ -73,7 +73,7 @@ subroutine routine_s2
  accu = 0.d0
  k=0
  do i = 1, N_det
-  if (maxval(weight_occ_pattern( det_to_occ_pattern(i),:)) < wmin) cycle
+  if (maxval(weight_configuration( det_to_configuration(i),:)) < wmin) cycle
   k = k+1
   do j = 1, N_int
    psi_det_tmp(j,1,k) = psi_det(j,1,i)