Reduce memory and correct bug with qcio

Makefile

@@ -1,7 +1,10 @@
-IRPF90 = irpf90 -DMPI #-a -d
+IRPF90 = irpf90 -DMPI#-a -d 
 FC     = mpif90 
 FCFLAGS= -O3 -xT
 
+#FC     = gfortran -g -ffree-line-length-none
+#FCFLAGS=
+
 SRC=
 OBJ=
 LIB=-lqcio

debug.irp.f

@@ -3,6 +3,11 @@ program debug
  PROVIDE ao_prim_num_max
  integer :: i,j
  integer :: k
+ print *,  ''
+ print *,  'Occupation numbers'
+ do k=1,mo_num
+   print *, k, mo_occ(k)
+ enddo
  read(*,*) i,j
 
  print *,  ''
@@ -44,4 +49,5 @@ program debug
  print *, 'EPLF grid Npoints  :', grid_eplf_x_num, grid_eplf_y_num, grid_eplf_z_num
  print *, 'EPLF grid step     :', grid_eplf_step(:)
  print *, 'EPLF grid origin   :', grid_eplf_origin(:)
+
 end

eplf.irp.f

@@ -3,7 +3,7 @@ BEGIN_PROVIDER  [ real, eplf_gamma ]
  BEGIN_DOC  
 ! Value of the gaussian for the EPLF
  END_DOC
- eplf_gamma = 1000.
+ eplf_gamma = 10.
 END_PROVIDER
 
 BEGIN_PROVIDER [ double precision, ao_eplf_integral_matrix, (ao_num,ao_num) ]
@@ -21,7 +21,7 @@ BEGIN_PROVIDER [ double precision, ao_eplf_integral_matrix, (ao_num,ao_num) ]
  enddo
 END_PROVIDER
 
-BEGIN_PROVIDER [ double precision, mo_eplf_integral_matrix, (mo_occ_num,mo_occ_num) ]
+BEGIN_PROVIDER [ double precision, mo_eplf_integral_matrix, (mo_num,mo_num) ]
  implicit none
  BEGIN_DOC  
 ! Array of all the <chi_i chi_j | exp(-gamma r^2)> for EPLF
@@ -29,14 +29,14 @@ BEGIN_PROVIDER [ double precision, mo_eplf_integral_matrix, (mo_occ_num,mo_occ_n
  integer :: i, j, k, l
  PROVIDE ao_eplf_integral_matrix
  PROVIDE mo_coef
- do i=1,mo_occ_num
+ do i=1,mo_num
-  do j=i,mo_occ_num
+  do j=i,mo_num
     mo_eplf_integral_matrix(j,i) = 0.
   enddo
 
   do k=1,ao_num
     if (mo_coef(k,i) /= 0.) then
-     do j=i,mo_occ_num
+     do j=i,mo_num
        do l=1,ao_num
         mo_eplf_integral_matrix(j,i) = mo_eplf_integral_matrix(j,i) + &
           mo_coef(k,i)*mo_coef(l,j)*ao_eplf_integral_matrix(k,l)
@@ -45,7 +45,7 @@ BEGIN_PROVIDER [ double precision, mo_eplf_integral_matrix, (mo_occ_num,mo_occ_n
     endif
   enddo
 
-  do j=i,mo_occ_num
+  do j=i,mo_num
     mo_eplf_integral_matrix(i,j) = mo_eplf_integral_matrix(j,i)
   enddo
  enddo
@@ -111,10 +111,10 @@ BEGIN_PROVIDER [ real, eplf_value ]
  ab = eplf_up_dn
  aa = min(1.d0,aa)
  ab = min(1.d0,ab)
- aa = max(1.d-30,aa)
+ aa = max(tiny(1.d0),aa)
- ab = max(1.d-30,ab)
+ ab = max(tiny(1.d0),ab)
- aa = -dlog(aa)/eplf_gamma
+ aa = -(dlog(aa)/eplf_gamma)+tiny(1.d0)
- ab = -dlog(ab)/eplf_gamma
+ ab = -(dlog(ab)/eplf_gamma)+tiny(1.d0)
  aa = dsqrt(aa)
  ab = dsqrt(ab)
 
@@ -161,13 +161,15 @@ double precision function ao_eplf_integral_numeric(i,j,gmma,center)
  implicit none
  integer, intent(in) :: i, j
  integer :: p,q,k
- double precision :: integral(ao_prim_num_max,ao_prim_num_max)
+ double precision :: integral
  double precision :: ao_eplf_integral_primitive_oneD_numeric
  real :: gmma, center(3)
 
+ 
+  ao_eplf_integral_numeric = 0.
   do q=1,ao_prim_num(j)
    do p=1,ao_prim_num(i)
-    integral(p,q) =                         &
+    integral =                              &
     ao_eplf_integral_primitive_oneD_numeric(   &
      ao_expo(p,i),                          &
      nucl_coord(ao_nucl(i),1),              &
@@ -195,19 +197,7 @@ double precision function ao_eplf_integral_numeric(i,j,gmma,center)
      ao_power(j,3),                         &
      gmma,                                  &
      center(3))
-   enddo
+    ao_eplf_integral_numeric = ao_eplf_integral_numeric + integral*ao_coef(p,i)*ao_coef(q,j)
-  enddo
- 
-  do q=1,ao_prim_num(j)
-   do p=1,ao_prim_num(i)
-    integral(p,q) = integral(p,q)*ao_coef(p,i)*ao_coef(q,j)
-   enddo
-  enddo
- 
-  ao_eplf_integral_numeric = 0.
-  do q=1,ao_prim_num(j)
-   do p=1,ao_prim_num(i)
-    ao_eplf_integral_numeric = ao_eplf_integral_numeric + integral(p,q)
    enddo
   enddo
   
@@ -277,7 +267,7 @@ double precision function ao_eplf_integral(i,j,gmma,center)
  implicit none
  integer, intent(in) :: i, j
  integer :: p,q,k
- double precision :: integral(ao_prim_num_max,ao_prim_num_max)
+ double precision :: integral
  double precision :: ao_eplf_integral_primitive_oneD
  real :: gmma, center(3)
 
@@ -286,10 +276,11 @@ double precision function ao_eplf_integral(i,j,gmma,center)
  ASSERT(i<=ao_num)
  ASSERT(j<=ao_num)
 
+ ao_eplf_integral = 0.
  do q=1,ao_prim_num(j)
   do p=1,ao_prim_num(i)
-   integral(p,q) =                         &
+   integral =                              &
-   ao_eplf_integral_primitive_oneD(           &
+   ao_eplf_integral_primitive_oneD(        &
     ao_expo(p,i),                          &
     nucl_coord(ao_nucl(i),1),              &
     ao_power(i,1),                         &
@@ -298,7 +289,7 @@ double precision function ao_eplf_integral(i,j,gmma,center)
     ao_power(j,1),                         &
     gmma,                                  &
     center(1))   *                         &
-   ao_eplf_integral_primitive_oneD(           &
+   ao_eplf_integral_primitive_oneD(        &
     ao_expo(p,i),                          &
     nucl_coord(ao_nucl(i),2),              &
     ao_power(i,2),                         &
@@ -307,7 +298,7 @@ double precision function ao_eplf_integral(i,j,gmma,center)
     ao_power(j,2),                         &
     gmma,                                  &
     center(2))   *                         &
-   ao_eplf_integral_primitive_oneD(           &
+   ao_eplf_integral_primitive_oneD(        &
     ao_expo(p,i),                          &
     nucl_coord(ao_nucl(i),3),              &
     ao_power(i,3),                         &
@@ -316,19 +307,7 @@ double precision function ao_eplf_integral(i,j,gmma,center)
     ao_power(j,3),                         &
     gmma,                                  &
     center(3))
-  enddo
+   ao_eplf_integral = ao_eplf_integral + integral*ao_coef(p,i)*ao_coef(q,j)
- enddo
-
- do q=1,ao_prim_num(j)
-  do p=1,ao_prim_num(i)
-   integral(p,q) = integral(p,q)*ao_coef(p,i)*ao_coef(q,j)
-  enddo
- enddo
-
- ao_eplf_integral = 0.
- do q=1,ao_prim_num(j)
-  do p=1,ao_prim_num(i)
-   ao_eplf_integral = ao_eplf_integral + integral(p,q)
   enddo
  enddo
  

mo.irp.f

@@ -28,6 +28,26 @@ BEGIN_PROVIDER [ integer, mo_active_num ]
 
 END_PROVIDER
 
+BEGIN_PROVIDER [ real, mo_occ, (mo_num) ]
+  implicit none
+
+ BEGIN_DOC
+! Occupation numbers of molecular orbitals
+ END_DOC
+
+ double precision, allocatable :: buffer(:)
+ allocate ( buffer(mo_tot_num) )
+!$OMP CRITICAL (qcio_critical)
+ call qcio_get_mo_occupation(buffer)
+!$OMP END CRITICAL (qcio_critical)
+ integer :: i
+ do i=1,mo_num
+   mo_occ(i) = buffer(i)
+ enddo
+ deallocate(buffer)
+
+END_PROVIDER
+
 BEGIN_PROVIDER [ integer, mo_num ]
   implicit none
 
@@ -40,15 +60,6 @@ BEGIN_PROVIDER [ integer, mo_num ]
 
 END_PROVIDER
 
-BEGIN_PROVIDER [ integer, mo_occ_num ]
- implicit none
- BEGIN_DOC  
-! Number of occupied molecular orbitals
- END_DOC
- mo_occ_num = mo_closed_num + mo_active_num
-END_PROVIDER
-
-
 BEGIN_PROVIDER [ real, mo_coef, (ao_num,mo_num) ]
   implicit none
 
@@ -57,7 +68,8 @@ BEGIN_PROVIDER [ real, mo_coef, (ao_num,mo_num) ]
  END_DOC
 
   integer :: i, j
-  double precision :: buffer(ao_num,mo_tot_num)
+  double precision, allocatable :: buffer(:,:)
+  allocate (buffer(ao_num,mo_tot_num))
 
 !$OMP CRITICAL (qcio_critical)
   call qcio_get_mo_matrix(buffer)
@@ -67,6 +79,7 @@ BEGIN_PROVIDER [ real, mo_coef, (ao_num,mo_num) ]
     mo_coef(i,j) = buffer(i,j)
    enddo
   enddo
+  deallocate (buffer)
 
 END_PROVIDER
 
@@ -113,7 +126,11 @@ BEGIN_PROVIDER  [ logical, mo_is_closed, (mo_num) ]
 ! mo_is_active : True if mo(i) is an active orbital
   END_DOC
 
-  character :: buffer(mo_tot_num)
+  character, allocatable :: buffer(:)
+  allocate (buffer(mo_num))
+!$OMP CRITICAL (qcio_critical)
+  call qcio_get_mo_classif(buffer)
+!$OMP END CRITICAL
 
   integer :: i
   do i=1,mo_num
@@ -128,6 +145,7 @@ BEGIN_PROVIDER  [ logical, mo_is_closed, (mo_num) ]
      mo_is_active(i) = .False.
    endif
   enddo
+  deallocate (buffer)
 END_PROVIDER
 
 BEGIN_PROVIDER [ integer, mo_tot_num ]

nuclei.irp.f

@@ -19,7 +19,8 @@ BEGIN_PROVIDER  [ real, nucl_charge, (nucl_num) ]
 ! Nuclear charge
  END_DOC
 
- double precision :: buffer(nucl_num)
+ double precision,allocatable :: buffer(:)
+ allocate(buffer(nucl_num))
 !$OMP CRITICAL (qcio_critical)
  call qcio_get_geometry_charge(buffer)
 !$OMP END CRITICAL (qcio_critical)
@@ -28,6 +29,7 @@ BEGIN_PROVIDER  [ real, nucl_charge, (nucl_num) ]
  do i=1,nucl_num
    nucl_charge(i) = buffer(i)
  enddo
+ deallocate(buffer)
 END_PROVIDER 
 
 BEGIN_PROVIDER [ real, nucl_coord,  (nucl_num,3) ]
@@ -36,7 +38,8 @@ BEGIN_PROVIDER [ real, nucl_coord,  (nucl_num,3) ]
  BEGIN_DOC
 ! Nuclear coordinates
  END_DOC
- double precision :: buffer(3,nucl_num)
+ double precision, allocatable :: buffer(:,:)
+ allocate (buffer(3,nucl_num))
 
 !$OMP CRITICAL (qcio_critical)
  call qcio_get_geometry_coord(buffer)
@@ -48,6 +51,7 @@ BEGIN_PROVIDER [ real, nucl_coord,  (nucl_num,3) ]
    nucl_coord(j,i) = buffer(i,j)
   enddo
  enddo
+ deallocate(buffer)
 
 END_PROVIDER
 

test/QCIO_File/mo/fitcusp

@@ -1 +1 @@
-T
+F

test/QCIO_File/random/number

@@ -1 +1 @@
-   0.539373520750000E+11
+   0.549308735950000E+11

test/QCIO_File/simulation/time_step

@@ -1 +1 @@
-   0.596046447753906E+00
+   2.000000000000000E-01

test/QCIO_File/walker/num_walk

@@ -1 +1 @@
-                 10
+                  10