qcio file as an argument

Makefile

@@ -1,12 +1,12 @@
 # MPI-ifort
-#IRPF90 = irpf90 -DMPI #-a -d 
-#FC     = mpif90 -static-intel -static-libgcc -xT -ip -finline
-#FCFLAGS= -O3
+IRPF90 = irpf90 -DMPI #-a -d 
+FC     = mpif90 -xT -ip -finline
+FCFLAGS= -O3
 
 # Gfortran
-IRPF90 = irpf90 #-DMPI #-a -d 
-FC     = gfortran -ffree-line-length-none -static-libgcc 
-FCFLAGS= -O3 -ffast-math -L ~/QCIO/lib
+#IRPF90 = irpf90 #-DMPI #-a -d 
+#FC     = gfortran -ffree-line-length-none -static-libgcc 
+#FCFLAGS= -O3 -ffast-math -L ~/QCIO/lib
 
 # Mono
 #IRPF90 = irpf90

Util.irp.f

@@ -1,19 +1,19 @@
 
-recursive double precision function Boys(x,n) result(res)
- implicit none
- include 'constants.F'
-
- real, intent(in)     :: x
- integer, intent(in)  :: n
-
- ASSERT (x > 0.)
- if (n == 0) then
-   res = sqrt(pi/(4.*x))*erf(sqrt(x))
- else
-   res = (dble(2*n-1) * Boys(x,(n-1)) - exp(-x) )/(2.*x)
- endif
-
-end function
+!recursive double precision function Boys(x,n) result(res)
+! implicit none
+! include 'constants.F'
+!
+! real, intent(in)     :: x
+! integer, intent(in)  :: n
+!
+! ASSERT (x > 0.)
+! if (n == 0) then
+!   res = sqrt(pi/(4.*x))*erf(sqrt(x))
+! else
+!   res = (dble(2*n-1) * Boys(x,(n-1)) - exp(-x) )/(2.*x)
+! endif
+!
+!end function
 
 double precision function fact2(n)
   implicit none

ao.irp.f

@@ -6,6 +6,7 @@ BEGIN_PROVIDER [ integer, ao_num ]
  END_DOC
 
 !$OMP CRITICAL (qcio_critical)
+ PROVIDE qcio_filename
  call qcio_get_basis_num_contr(ao_num)
 !$OMP END CRITICAL (qcio_critical)
  assert (ao_num > 0)
@@ -20,6 +21,7 @@ BEGIN_PROVIDER [ integer, ao_prim_num, (ao_num) ]
  END_DOC
 
 !$OMP CRITICAL (qcio_critical)
+ PROVIDE qcio_filename
  call qcio_get_basis_num_prim(ao_prim_num)
 !$OMP END CRITICAL (qcio_critical)
 
@@ -33,6 +35,7 @@ BEGIN_PROVIDER [ integer, ao_nucl, (ao_num) ]
  END_DOC
 
 !$OMP CRITICAL (qcio_critical)
+ PROVIDE qcio_filename
  call qcio_get_basis_atom(ao_nucl)
 !$OMP END CRITICAL (qcio_critical)
 
@@ -48,6 +51,7 @@ BEGIN_PROVIDER [ integer, ao_power, (ao_num,3) ]
  integer :: i,j
 
 !$OMP CRITICAL (qcio_critical)
+ PROVIDE qcio_filename
  call qcio_get_basis_power(buffer)
 !$OMP END CRITICAL (qcio_critical)
 
@@ -110,6 +114,7 @@ END_PROVIDER
  integer :: i,j
 
 !$OMP CRITICAL (qcio_critical)
+ PROVIDE qcio_filename
  call qcio_get_basis_exponent(buffer)
 !$OMP END CRITICAL (qcio_critical)
  do i=1,ao_num
@@ -119,6 +124,7 @@ END_PROVIDER
  enddo
 
 !$OMP CRITICAL (qcio_critical)
+ PROVIDE qcio_filename
  call qcio_get_basis_coefficient(buffer)
 !$OMP END CRITICAL (qcio_critical)
 

density.irp.f

@@ -0,0 +1,19 @@
+BEGIN_PROVIDER [ real, density_p ]
+
+ BEGIN_DOC
+! Value of the density at the current point 
+ END_DOC
+
+ density_p = 0.
+ integer :: i
+ do i=1,elec_beta_num
+  density_p = density_p + mo_value_p(i)**2
+ enddo
+
+ do i=1,elec_alpha_num
+  density_p = density_p + mo_value_p(i)**2
+ enddo
+
+END_PROVIDER
+
+

electrons.irp.f

@@ -7,6 +7,7 @@ BEGIN_PROVIDER  [ integer, elec_alpha_num ]
   implicit none
   elec_alpha_num = -1
 !$OMP CRITICAL (qcio_critical)
+  PROVIDE qcio_filename
   call qcio_get_system_num_alpha(elec_alpha_num)
 !$OMP END CRITICAL (qcio_critical)
   ASSERT (elec_alpha_num > 0)
@@ -22,6 +23,7 @@ BEGIN_PROVIDER  [ integer, elec_beta_num ]
   implicit none
   elec_beta_num = -1
 !$OMP CRITICAL (qcio_critical)
+  PROVIDE qcio_filename
   call qcio_get_system_num_beta(elec_beta_num)
 !$OMP END CRITICAL (qcio_critical)
   ASSERT (elec_beta_num >= 0)

eplf.irp.f

@@ -3,7 +3,9 @@ BEGIN_PROVIDER  [ real, eplf_gamma ]
  BEGIN_DOC  
 ! Value of the gaussian for the EPLF
  END_DOC
- eplf_gamma = 10000.
+ real            :: eps
+ eps = -real(dlog(tiny(1.d0)))
+ eplf_gamma = density_p**(2./3.) * 100.*eps
 END_PROVIDER
 
 BEGIN_PROVIDER [ double precision, ao_eplf_integral_matrix, (ao_num,ao_num) ]
@@ -114,19 +116,21 @@ BEGIN_PROVIDER [ real, eplf_value ]
 ! Value of the EPLF at the current point.
  END_DOC
  double precision :: aa, ab
+ double precision, parameter :: eps = tiny(1.d0)
 
  aa = eplf_up_up
  ab = eplf_up_dn
- aa = min(1.d0,aa)
- ab = min(1.d0,ab)
- aa = max(tiny(1.d0),aa)
- ab = max(tiny(1.d0),ab)
- aa = -(dlog(aa)/eplf_gamma)+tiny(1.d0)
- ab = -(dlog(ab)/eplf_gamma)+tiny(1.d0)
- aa = dsqrt(aa)
- ab = dsqrt(ab)
-
- eplf_value = (aa-ab)/(aa+ab)
+ if ( (aa > 0.d0).and.(ab > 0.d0) ) then
+   aa = min(1.d0,aa)
+   ab = min(1.d0,ab)
+   aa = -(dlog(aa)/eplf_gamma)
+   ab = -(dlog(ab)/eplf_gamma)
+   aa = dsqrt(aa)
+   ab = dsqrt(ab)
+   eplf_value = (aa-ab)/(aa+ab+eps)
+ else
+   eplf_value = 0.d0
+ endif
 
 END_PROVIDER
 

eplf_hf.irp.f

@@ -1,11 +1,7 @@
 program eplf_hf
 
- PROVIDE ao_prim_num_max
  call write_grid_eplf()
 
- IRP_IF MPI
-  integer :: ierr
-  call MPI_FINALIZE(ierr)
- IRP_ENDIF
+ call finish()
 end
 

info.irp.f

@@ -0,0 +1,37 @@
+BEGIN_SHELL [ /usr/bin/python ]
+
+for i in [('r' ,'real'), \
+          ('d','double precision'), \
+          ('l','logical'), \
+          ('i','integer'), \ 
+          ('c','character*(*)'), \ 
+         ]:
+  print "subroutine "+i[0]+"info (here,token,value)"
+  print " implicit none"
+  print " character*(*)    :: here"
+  print " character*(*)    :: token"
+  print " "+i[1]+"         :: value"
+  print " if (mpi_master) then"
+  print "  print *,  trim(here)//':'"
+  if i[0] == 'l':
+   print "  if (value) then"
+   print "    print *,  ' -> ', trim(token), '= True' "
+   print "  else"
+   print "    print *,  ' -> ', trim(token), '= False' "
+   print "  endif"
+  else:
+   print "  print *,  ' -> ', trim(token), '=', value"
+  print " endif"
+  print "end"
+
+END_SHELL
+
+subroutine info(here,message)
+  implicit none
+  character*(*) :: here, message
+  if (mpi_master) then
+   print *,  trim(here)//':'
+   print *,  ' -> ', trim(message)
+  endif
+end
+

mo.irp.f

@@ -6,6 +6,7 @@ BEGIN_PROVIDER [ integer, mo_closed_num ]
  END_DOC
 
 !$OMP CRITICAL (qcio_critical)
+ PROVIDE qcio_filename
  call qcio_get_mo_num_closed(mo_closed_num)
 !$OMP END CRITICAL (qcio_critical)
  ASSERT (mo_closed_num >= 0)
@@ -22,6 +23,7 @@ BEGIN_PROVIDER [ integer, mo_active_num ]
  END_DOC
 
 !$OMP CRITICAL (qcio_critical)
+ PROVIDE qcio_filename
  call qcio_get_mo_num_active(mo_active_num)
 !$OMP END CRITICAL (qcio_critical)
  ASSERT (mo_active_num >= 0)
@@ -38,6 +40,7 @@ BEGIN_PROVIDER [ real, mo_occ, (mo_num) ]
  double precision, allocatable :: buffer(:)
  allocate ( buffer(mo_tot_num) )
 !$OMP CRITICAL (qcio_critical)
+ PROVIDE qcio_filename
  call qcio_get_mo_occupation(buffer)
 !$OMP END CRITICAL (qcio_critical)
  integer :: i
@@ -72,6 +75,7 @@ BEGIN_PROVIDER [ real, mo_coef, (ao_num,mo_num) ]
   allocate (buffer(ao_num,mo_tot_num))
 
 !$OMP CRITICAL (qcio_critical)
+  PROVIDE qcio_filename
   call qcio_get_mo_matrix(buffer)
 !$OMP END CRITICAL (qcio_critical)
   do j=1,mo_num
@@ -129,6 +133,7 @@ BEGIN_PROVIDER  [ logical, mo_is_closed, (mo_num) ]
   character, allocatable :: buffer(:)
   allocate (buffer(mo_num))
 !$OMP CRITICAL (qcio_critical)
+  PROVIDE qcio_filename
   call qcio_get_mo_classif(buffer)
 !$OMP END CRITICAL
 
@@ -154,6 +159,7 @@ BEGIN_PROVIDER [ integer, mo_tot_num ]
 ! Total number of MOs in the QCIO file
   END_DOC
 !$OMP CRITICAL (qcio_critical)
+  PROVIDE qcio_filename
   call qcio_get_mo_num_orb_tot(mo_tot_num)
 !$OMP END CRITICAL (qcio_critical)
   ASSERT (mo_tot_num > 0)

mpi.irp.f

@@ -1,35 +1,77 @@
- BEGIN_PROVIDER [ integer, mpi_rank   ]
-&BEGIN_PROVIDER [ integer, mpi_size   ]
-&BEGIN_PROVIDER [ logical, mpi_master ]
+subroutine start_mpi
  implicit none
+ integer :: ierr
+ integer, save :: started = 0
 
  IRP_IF MPI
-  include 'mpif.h'
+   include 'mpif.h'
+   if (started == 0) then
+     call MPI_INIT(ierr)
+     if (ierr /= MPI_SUCCESS) then
+       call abrt(irp_here,"Unable to initialize MPI")
+     endif
+   endif
+   started = 1
  IRP_ENDIF
 
+end
+
+BEGIN_PROVIDER [ integer, mpi_rank ]
+ implicit none
  BEGIN_DOC  
-! mpi_rank   : ID of the current processor
-!
-! mpi_size   : Total number of processors
-!
-! mpi_master : True if the current processor is the master
+! Number of the processor
  END_DOC
 
 
- mpi_size   = 1
- mpi_rank   = 0
+ IRP_IF MPI
+   include 'mpif.h'
+   integer :: ierr
+   call start_mpi
+   call MPI_COMM_RANK(MPI_COMM_WORLD, mpi_rank, ierr)
+   if (ierr /= MPI_SUCCESS) then
+     call abrt(irp_here,"Unable to get MPI")
+   endif
 
- IRP_IF  MPI
+ IRP_ELSE
 
-  integer :: ierr
-  call MPI_INIT(ierr)
-  call MPI_COMM_RANK(MPI_COMM_WORLD, mpi_rank, ierr)
-  call MPI_COMM_SIZE(MPI_COMM_WORLD, mpi_size, ierr)
+   mpi_rank = 0
 
  IRP_ENDIF
 
- mpi_master = (mpi_rank == 0)
+END_PROVIDER
+
+BEGIN_PROVIDER [ integer, mpi_size ]
+ implicit none
+ BEGIN_DOC  
+! Number of processors
+ END_DOC
+
+ IRP_IF MPI
+   include 'mpif.h'
+
+   integer :: ierr
+   call start_mpi
+   call MPI_COMM_SIZE(MPI_COMM_WORLD, mpi_size, ierr)
+   if (ierr /= MPI_SUCCESS) then
+     call abrt(irp_here,"Unable to get MPI size")
+   endif
+
+ IRP_ELSE
+
+   mpi_size = 1
+
+ IRP_ENDIF
+
+ call iinfo(irp_here,'mpi_size',mpi_size)
 
 END_PROVIDER
 
 
+BEGIN_PROVIDER [ logical, mpi_master ]
+ implicit none
+ BEGIN_DOC  
+! mpi_master : True if the current processor is the master
+ END_DOC
+ mpi_master = (mpi_rank == 0)
+END_PROVIDER
+

nuclei.irp.f

@@ -6,6 +6,7 @@ BEGIN_PROVIDER [ integer, nucl_num ]
  END_DOC
 
 !$OMP CRITICAL (qcio_critical)
+ PROVIDE qcio_filename
  call qcio_get_geometry_num_atom(nucl_num)
 !$OMP END CRITICAL (qcio_critical)
  assert (nucl_num > 0)
@@ -22,6 +23,7 @@ BEGIN_PROVIDER  [ real, nucl_charge, (nucl_num) ]
  double precision,allocatable :: buffer(:)
  allocate(buffer(nucl_num))
 !$OMP CRITICAL (qcio_critical)
+ PROVIDE qcio_filename
  call qcio_get_geometry_charge(buffer)
 !$OMP END CRITICAL (qcio_critical)
 
@@ -42,6 +44,7 @@ BEGIN_PROVIDER [ real, nucl_coord,  (nucl_num,3) ]
  allocate (buffer(3,nucl_num))
 
 !$OMP CRITICAL (qcio_critical)
+ PROVIDE qcio_filename
  call qcio_get_geometry_coord(buffer)
 !$OMP END CRITICAL (qcio_critical)
 

test/QCIO_File/mo/fitcusp

@@ -1 +0,0 @@
-F

test/QCIO_File/random/number

@@ -1 +0,0 @@
-   0.549308735950000E+11

test/QCIO_File/simulation/method

@@ -1 +0,0 @@
-VMC

test/QCIO_File/simulation/num_step

@@ -1 +0,0 @@
-                 500

test/QCIO_File/simulation/sampling

@@ -1 +0,0 @@
-Langevin

test/QCIO_File/simulation/time_step

@@ -1 +0,0 @@
-   2.000000000000000E-01

test/QCIO_File/walker/num_walk

@@ -1 +0,0 @@
-                  10