Bug fix in import_integrals_mo

devel/import_integrals/export_integrals_mo.irp.f

@@ -1,4 +1,5 @@
 program export_integrals_mo
+  PROVIDE mo_two_e_integrals_in_map
   call run
 end
 
@@ -53,7 +54,8 @@ subroutine run
   integer                        :: n_integrals
   integer(key_kind)              :: idx
 
-  double precision, external     :: get_two_e_integral
+  double precision, external     :: mo_two_e_integral
+
 
   allocate (A(mo_num,mo_num))
   call ezfio_set_nuclei_nuclear_repulsion(nuclear_repulsion)
@@ -66,9 +68,10 @@ subroutine run
   iunit = getunitandopen('W_mo.qp','w')
   do l=1,mo_num
     do k=1,mo_num
-      do j=1,mo_num
+      do j=l,mo_num
-        do i=1,mo_num
+        do i=k,mo_num
-          integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
+         if (i==j .and. k<l) cycle
+          integral = mo_two_e_integral(i,j,k,l)
           if (integral /= 0.d0) then
             write (iunit,'(4(I5,2X),E22.15)') i,j,k,l, integral
           endif

devel/import_integrals/import_integrals_mo.irp.f

@@ -17,15 +17,15 @@ subroutine run
 !
 ! E.qp : Contains the nuclear repulsion energy
 !
-! Tmo.qp : kinetic energy integrals
+! T_mo.qp : kinetic energy integrals
 !
-! Pmo.qp : pseudopotential integrals
+! P_mo.qp : pseudopotential integrals
 !
-! Vmo.qp : electron-nucleus potential
+! V_mo.qp : electron-nucleus potential
 !
-! Hmo.qp : core hamiltonian. If hmo exists, the other 1-e files are not read
+! H_mo.qp : core hamiltonian. If hmo exists, the other 1-e files are not read
 !
-! Wmo.qp : electron repulsion integrals
+! W_mo.qp : electron repulsion integrals
 !
   END_DOC
 
@@ -43,7 +43,8 @@ subroutine run
 
   allocate(buffer_i(mo_num**3), buffer_values(mo_num**3))
   allocate (A(mo_num,mo_num))
-  PROVIDE mo_two_e_integrals_in_map
+  PROVIDE mo_integrals_map
+  PROVIDE mo_integrals_threshold
 
   ! Nuclear repulsion
 
@@ -60,22 +61,22 @@ subroutine run
   ! One-electron integrals
 
   exists = .False.
-  inquire(file='Hmo.qp',exist=exists)
+  inquire(file='H_mo.qp',exist=exists)
   if (exists) then
 
     A = 0.d0
     i = 1
     j = 1
-    iunit = getunitandopen('Hmo.qp','r')
+    iunit = getunitandopen('H_mo.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'
+        stop 'i out of bounds in H_mo.qp'
       endif
       if (j<0 .or. j>mo_num) then
         print *, j
-        stop 'j out of bounds in Hmo.qp'
+        stop 'j out of bounds in H_mo.qp'
       endif
       A(i,j) = integral
     enddo
@@ -83,22 +84,27 @@ subroutine run
     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')
+    call ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic('None')
+    call ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo('None')
+    call ezfio_set_mo_one_e_ints_io_mo_integrals_n_e('None')
 
   else
 
+    call ezfio_set_mo_one_e_ints_io_mo_one_e_integrals('None')
+
     A = 0.d0
     i = 1
     j = 1
-    iunit = getunitandopen('Tmo.qp','r')
+    iunit = getunitandopen('T_mo.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'
+        stop 'i out of bounds in T_mo.qp'
       endif
       if (j<0 .or. j>mo_num) then
         print *, j
-        stop 'j out of bounds in Tmo.qp'
+        stop 'j out of bounds in T_mo.qp'
       endif
       A(i,j) = integral
     enddo
@@ -110,16 +116,16 @@ subroutine run
     A = 0.d0
     i = 1
     j = 1
-    iunit = getunitandopen('Pmo.qp','r')
+    iunit = getunitandopen('P_mo.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'
+        stop 'i out of bounds in P_mo.qp'
       endif
       if (j<0 .or. j>mo_num) then
         print *, j
-        stop 'j out of bounds in Pmo.qp'
+        stop 'j out of bounds in P_mo.qp'
       endif
       A(i,j) = integral
     enddo
@@ -131,16 +137,16 @@ subroutine run
     A = 0.d0
     i = 1
     j = 1
-    iunit = getunitandopen('Vmo.qp','r')
+    iunit = getunitandopen('V_mo.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'
+        stop 'i out of bounds in V_mo.qp'
       endif
       if (j<0 .or. j>mo_num) then
         print *, j
-        stop 'j out of bounds in Vmo.qp'
+        stop 'j out of bounds in V_mo.qp'
       endif
       A(i,j) = integral
     enddo
@@ -154,7 +160,7 @@ subroutine run
 
   ! Two-electron integrals
 
-  iunit = getunitandopen('Wmo.qp','r')
+  iunit = getunitandopen('W_mo.qp','r')
   n_integrals=0
   i = 1
   j = 1
@@ -165,26 +171,25 @@ subroutine run
     read (iunit,*,end=13) i,j,k,l, integral
     if (i<0 .or. i>mo_num) then
        print *, i
-       stop 'i out of bounds in Wmo.qp'
+       stop 'i out of bounds in W_mo.qp'
     endif
     if (j<0 .or. j>mo_num) then
        print *, j
-       stop 'j out of bounds in Wmo.qp'
+       stop 'j out of bounds in W_mo.qp'
     endif
     if (k<0 .or. k>mo_num) then
        print *, k
-       stop 'k out of bounds in Wmo.qp'
+       stop 'k out of bounds in W_mo.qp'
     endif
     if (l<0 .or. l>mo_num) then
        print *, l
-       stop 'l out of bounds in Wmo.qp'
+       stop 'l out of bounds in W_mo.qp'
     endif
     n_integrals += 1
     call mo_two_e_integrals_index(i, j, k, l, buffer_i(n_integrals) )
     buffer_values(n_integrals) = integral
     if (n_integrals == size(buffer_i)) then
-      call insert_into_mo_integrals_map(n_integrals, buffer_i, buffer_values, &
+      call map_append(mo_integrals_map, buffer_i, buffer_values, n_integrals)
-             real(mo_integrals_threshold,integral_kind))
       n_integrals = 0
     endif
   enddo
@@ -192,13 +197,15 @@ subroutine run
   close(iunit)
 
   if (n_integrals > 0) then
-    call insert_into_mo_integrals_map(n_integrals, buffer_i, buffer_values, &
+    call map_append(mo_integrals_map, buffer_i, buffer_values, n_integrals)
-          real(mo_integrals_threshold,integral_kind))
   endif
 
+  call map_sort(mo_integrals_map)
   call map_unique(mo_integrals_map)
 
   call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map)
   call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals('Read')
 
 end
+
+