First working version.

bin/eplf_input.py

@@ -1,26 +0,0 @@
-#!/usr/bin/env python
-
-import sys,os,time
-from resultsFile import *
-
-# Check command line
-
-if len(sys.argv) != 2:
-   print "usage: "+sys.argv[0]+" file.out"
-   sys.exit(2)
-
-firstArg = sys.argv[1]
-
-file = open("eplf_grid.data","w")
-print >>file, "&eplf_grid"
-print >>file, " Npoints=80,80,80"
-print >>file, "/"
-file.close()
-
-file = getFile(firstArg)
-print firstArg, 'recognized as', str(file).split('.')[-1].split()[0]
-
-
-from qcio import qcio
-write_qcioFile(file,"QCIO_File")
-

bin/to_ezfio.py

@@ -0,0 +1,180 @@
+#!/usr/bin/env python
+
+import sys,os,time
+
+wd = os.path.dirname(__file__)
+sys.path += [ wd+"../EZFIO/Python" ]
+sys.path += [ "/home/scemama/resultsFile" ]
+
+from resultsFile import *
+
+# Check command line
+
+if len(sys.argv) == 2:
+   State=0
+elif len(sys.argv) == 3:
+   State=int(sys.argv[2])
+else:
+   print "usage: "+sys.argv[0]+" file.out"
+   sys.exit(2)
+
+firstArg = sys.argv[1]
+
+file = getFile(firstArg)
+print firstArg, 'recognized as', str(file).split('.')[-1].split()[0]
+
+from ezfio import ezfio
+
+def write_ezfioFile(res,filename):
+  ezfio.set_file(filename)
+
+# Electrons
+  ezfio.set_electrons_elec_alpha_num(res.num_alpha)
+  ezfio.set_electrons_elec_beta_num(res.num_beta)
+
+# Nuclei
+  ezfio.set_nuclei_nucl_num(len(res.geometry))
+  charge = []
+  coord = []
+  coord_x = []
+  coord_y = []
+  coord_z = []
+  for a in res.geometry:
+    charge.append(a.charge)
+    if res.units == 'BOHR':
+      coord_x.append(a.coord[0])
+      coord_y.append(a.coord[1])
+      coord_z.append(a.coord[2])
+    else:
+      coord_x.append(a.coord[0]/a0)
+      coord_y.append(a.coord[1]/a0)
+      coord_z.append(a.coord[2]/a0)
+  ezfio.set_nuclei_nucl_charge(charge)
+  ezfio.set_nuclei_nucl_coord(coord_x+coord_y+coord_z)
+
+# AO Basis
+  import string
+  is_cartesian = True
+  at = []
+  num_prim = []
+  magnetic_number = []
+  angular_number = []
+  power_x = []
+  power_y = []
+  power_z = []
+  coefficient = []
+  exponent = []
+  for b in res.basis:
+    if '+' in b.sym or '-' in b.sym:
+      is_cartesian = False
+  names = ["s","p","d","f","g","h","i","j"]
+  for b in res.basis:
+    c = b.center
+    for i,atom in enumerate(res.geometry):
+      if atom.coord == c:
+         at.append(i+1)
+    num_prim.append(len(b.prim))
+    if is_cartesian:
+      s = b.sym
+      power_x.append( string.count(s,"x") ) 
+      power_y.append( string.count(s,"y") )
+      power_z.append( string.count(s,"z") )
+    else:
+      magnetic_number.append(names.index(b.sym[0]))
+      angular_number.append(int(b.sym[1:]))
+    coefficient.append(  b.coef )
+    exponent.append( [ p.expo for p in b.prim ] )
+  if not is_cartesian:
+     print 'Only cartesian basis functions work...'
+     sys.exit(0)
+  ezfio.set_ao_basis_ao_num(len(res.basis))
+  ezfio.set_ao_basis_ao_nucl(at)
+  ezfio.set_ao_basis_ao_prim_num(num_prim)
+  ezfio.set_ao_basis_ao_power(power_x+power_y+power_z)
+  prim_num_max = ezfio.get_ao_basis_ao_prim_num_max()
+  len_res_basis = len(res.basis)
+  for i in range(len(res.basis)):
+    coefficient[i] += [ 0. for j in range(len(coefficient[i]),prim_num_max) ]
+    exponent[i]    += [ 0. for j in range(len(exponent[i]),prim_num_max) ]
+  coefficient = reduce(lambda x, y: x+y, coefficient, [])
+  exponent = reduce(lambda x, y: x+y, exponent, [])
+  coef = []
+  expo = []
+  for i in range(prim_num_max):
+   for j in range(i,len(coefficient),prim_num_max):
+    coef.append ( coefficient[j] )
+    expo.append ( exponent[j] )
+  ezfio.set_ao_basis_ao_coef(coef)
+  ezfio.set_ao_basis_ao_expo(expo)
+
+# MOs
+  NumOrbSym = [ s[1] for s in res.symmetries ]
+  mo_tot_num = sum(NumOrbSym)
+  ezfio.set_mo_basis_mo_tot_num(mo_tot_num)
+  if res.occ_num is not None:
+    ezfio.set_mo_basis_mo_occ(res.occ_num)
+
+  MoTag = res.mo_types[-1]
+  mo = res.mo_sets[MoTag]
+  if len(mo) < mo_tot_num:
+    newmo = orbital()
+    newmo.eigenvalue = 0.
+    newmo.vector = [0. for i in range(mo_tot_num)]
+    while len(mo) < mo_tot_num:
+      mo.append(newmo)
+  Energies  = [ m.eigenvalue for m in mo ]
+  ezfio.set_mo_basis_mo_energy(Energies)
+
+  if res.occ_num is not None:
+    OccNum    = res.occ_num[MoTag]
+    while len(OccNum) < mo_tot_num:
+      OccNum.append(0.)
+    ezfio.set_mo_basis_mo_occ(OccNum)
+
+  cls       = [ "v" for i in mo ]
+  for i in res.closed_mos:
+    cls[i] = 'c'
+  for i in res.active_mos:
+    cls[i] = 'a'
+  ezfio.set_mo_basis_mo_classif(cls)
+
+  MoMatrix = []
+  for m in mo:
+     for coef in m.vector:
+         MoMatrix.append(coef)
+  while len(MoMatrix) < len(mo[0].vector)**2:
+    MoMatrix.append(0.)
+  ezfio.set_mo_basis_mo_coef(MoMatrix)
+
+# Determinants
+  closed_mos = res.closed_mos
+  nactive = ezfio.get_mo_basis_mo_active_num()
+  dets_a = []
+  dets_b = []
+  for d in res.determinants:
+    dnew_a = []
+    dnew_b = []
+    for x in d['alpha']:
+      if x not in closed_mos:
+        dnew_a.append(x+1)
+    for x in d['beta']:
+      if x not in closed_mos:
+        dnew_b.append(x+1)
+    for x in range(nactive-len(dnew_b)):
+      dnew_b.append(0)
+    dets_a.append( dnew_a )
+    dets_b.append( dnew_b )
+
+  coef = reduce(lambda x, y: x+y,res.det_coefficients,[])
+
+  if len(dets_a[0]) > 0:
+   ezfio.set_determinants_det_num(len(dets_a))
+   ezfio.set_determinants_det_coef(coef)
+   ezfio.set_determinants_det_occ(dets_a+dets_b)
+  else:
+   ezfio.set_determinants_det_num(1)
+   ezfio.set_determinants_det_coef([1.])
+   ezfio.set_determinants_det_occ(dets_a+dets_b)
+
+
+write_ezfioFile(file,firstArg+".ezfio")

eplf.config

@@ -0,0 +1,40 @@
+electrons
+  elec_alpha_num      integer
+  elec_beta_num       integer
+  elec_num            integer           = electrons_elec_alpha_num + electrons_elec_beta_num
+
+nuclei
+  nucl_num            integer
+  nucl_charge         real        (nuclei_nucl_num)
+  nucl_coord          real        (nuclei_nucl_num,3)
+
+determinants
+  det_num                integer
+  det_occ                integer           (mo_basis_mo_active_num,determinants_det_num,2)
+  det_coef               real              (determinants_det_num)
+
+ao_basis
+  ao_num             integer
+  ao_prim_num        integer       (ao_basis_ao_num)
+  ao_nucl            integer       (ao_basis_ao_num)
+  ao_power           integer       (ao_basis_ao_num,3)
+  ao_prim_num_max    integer       = maxval(ao_basis_ao_prim_num)
+  ao_coef            real          (ao_basis_ao_num,ao_basis_ao_prim_num_max)
+  ao_expo            real          (ao_basis_ao_num,ao_basis_ao_prim_num_max)
+
+mo_basis
+  mo_tot_num         integer
+  mo_coef            real              (ao_basis_ao_num,mo_basis_mo_tot_num)
+  mo_classif         character         (mo_basis_mo_tot_num)
+  mo_closed_num      integer           =n_count_ch(mo_basis_mo_classif,size(mo_basis_mo_classif),'c')
+  mo_active_num      integer           =n_count_ch(mo_basis_mo_classif,size(mo_basis_mo_classif),'a')
+  mo_virtual_num     integer           =n_count_ch(mo_basis_mo_classif,size(mo_basis_mo_classif),'v')
+  mo_energy          real              (mo_basis_mo_tot_num)
+  mo_occ             real              (mo_basis_mo_tot_num)
+
+grid
+ point_num           integer (3)
+ step_size           real (3)
+ origin              real (3)
+ opposite            real (3)
+

src/Makefile

@@ -15,7 +15,7 @@ FCFLAGS= -O3
 
 SRC=
 OBJ=
-LIB=-lqcio
+LIB=../EZFIO/lib/libezfio.a
 
 include irpf90.make
 

src/ao.irp.f

@@ -5,11 +5,11 @@ BEGIN_PROVIDER [ integer, ao_num ]
 ! Number of atomic orbitals
  END_DOC
 
-!$OMP CRITICAL (qcio_critical)
+ ao_num = -1
- PROVIDE qcio_filename
+ call get_ao_basis_ao_num(ao_num)
- call qcio_get_basis_num_contr(ao_num)
+ if (ao_num <= 0) then
-!$OMP END CRITICAL (qcio_critical)
+   call abrt(irp_here,'Number of contracted gaussians should be > 0')
- assert (ao_num > 0)
+ endif
 
 END_PROVIDER
 
@@ -20,10 +20,16 @@ BEGIN_PROVIDER [ integer, ao_prim_num, (ao_num) ]
 ! Number of primitives per atomic orbital
  END_DOC
 
-!$OMP CRITICAL (qcio_critical)
+ ao_prim_num = -1
- PROVIDE qcio_filename
+ call get_ao_basis_ao_prim_num(ao_prim_num)
- call qcio_get_basis_num_prim(ao_prim_num)
+ integer :: i
-!$OMP END CRITICAL (qcio_critical)
+ character*(80) :: message
+ do i=1,ao_num
+  if (ao_prim_num(i) <= 0) then
+   write(message,'(A,I6,A)') 'Number of primitives of contraction ',i,' should be > 0'
+   call abrt(irp_here,message)
+  endif
+ enddo
 
 END_PROVIDER
 
@@ -34,10 +40,19 @@ BEGIN_PROVIDER [ integer, ao_nucl, (ao_num) ]
 ! Nucleus on which the atomic orbital is centered
  END_DOC
 
-!$OMP CRITICAL (qcio_critical)
+ ao_nucl = -1
- PROVIDE qcio_filename
+ call get_ao_basis_ao_nucl(ao_nucl)
- call qcio_get_basis_atom(ao_nucl)
+
-!$OMP END CRITICAL (qcio_critical)
+ character*(80) :: message
+ character*(30) :: range
+ write(range,'(A,I5,A)') '(1,',nucl_num,')'
+ integer :: i
+ do i=1,ao_num
+  if ( (ao_nucl(i) <= 0) .or. (ao_nucl(i) > nucl_num) ) then
+   write(message,'(A,I6,A)') 'Contraction ',i,' should be centered on a nucleus in the range'//trim(range)
+   call abrt(irp_here,message)
+  endif
+ enddo
 
 END_PROVIDER
 
@@ -47,17 +62,17 @@ BEGIN_PROVIDER [ integer, ao_power, (ao_num,3) ]
  BEGIN_DOC
 ! x,y,z powers of the atomic orbital
  END_DOC
- integer :: buffer(3,ao_num)
+ ao_power = 0
+ call get_ao_basis_ao_power(ao_power)
+
+ character*(80) :: message
  integer :: i,j
-
-!$OMP CRITICAL (qcio_critical)
- PROVIDE qcio_filename
- call qcio_get_basis_power(buffer)
-!$OMP END CRITICAL (qcio_critical)
-
  do i=1,3
   do j=1,ao_num
-   ao_power(j,i) = buffer(i,j)
+   if (ao_power(j,i) < 0) then
+     write(message,'(A,I1,A,I6,A)') 'Power ',i,' of contraction ',j,' should be > 0'
+     call abrt(irp_here,message)
+   endif
   enddo
  enddo
 END_PROVIDER
@@ -103,38 +118,42 @@ BEGIN_PROVIDER [ integer, ao_prim_num_max ]
 
 END_PROVIDER
 
- BEGIN_PROVIDER [ real, ao_expo, (ao_prim_num_max,ao_num) ]
+ BEGIN_PROVIDER [ real, ao_expo, (ao_num,ao_prim_num_max) ]
-&BEGIN_PROVIDER [ real, ao_coef, (ao_prim_num_max,ao_num) ]
+&BEGIN_PROVIDER [ real, ao_coef, (ao_num,ao_prim_num_max) ]
  implicit none
  BEGIN_DOC
 ! Exponents and coefficients of the atomic orbitals
  END_DOC
 
- double precision :: buffer(ao_prim_num_max,ao_num)
+ ao_expo = 0.
- integer :: i,j
+ call get_ao_basis_ao_expo(ao_expo)
 
-!$OMP CRITICAL (qcio_critical)
+ integer :: i,j
- PROVIDE qcio_filename
- call qcio_get_basis_exponent(buffer)
-!$OMP END CRITICAL (qcio_critical)
  do i=1,ao_num
   do j=1,ao_prim_num(i)
-   ao_expo(j,i) = buffer(j,i)
+   if (ao_expo(i,j) <= 0.) then
+     character*(80) :: message
+     write(message,'(A,I6,A,I6,A)') 'Exponent ',j,' of contracted gaussian ',i,' is < 0'
+     call abrt(irp_here,message)
+   endif
   enddo
  enddo
 
-!$OMP CRITICAL (qcio_critical)
+ ao_coef = 0.
- PROVIDE qcio_filename
+ call get_ao_basis_ao_coef(ao_coef)
- call qcio_get_basis_coefficient(buffer)
-!$OMP END CRITICAL (qcio_critical)
 
+! Normalization of the AO coefficients
+! ------------------------------------
  double precision :: norm, norm2
  double precision :: goverlap
+ integer :: pow(3), l
  do i=1,ao_num
   do j=1,ao_prim_num(i)
-   norm = goverlap(ao_expo(j,i),ao_expo(j,i),ao_power(i,:))
+   pow(1) = ao_power(i,1)
-   norm = sqrt(norm)
+   pow(2) = ao_power(i,2)
-   ao_coef(j,i) = buffer(j,i)/norm
+   pow(3) = ao_power(i,3)
+   norm = goverlap(ao_expo(i,j),ao_expo(i,j),pow)
+   ao_coef(i,j) = ao_coef(i,j)/sqrt(norm)
   enddo
  enddo
 

src/ao_oneD_point.irp.f

@@ -1,4 +1,4 @@
-BEGIN_PROVIDER [ real, ao_oneD_prim_p, (ao_prim_num_max,ao_num) ]
+BEGIN_PROVIDER [ real, ao_oneD_prim_p, (ao_num,ao_prim_num_max) ]
  implicit none
  include 'types.F'
 
@@ -9,22 +9,24 @@ BEGIN_PROVIDER [ real, ao_oneD_prim_p, (ao_prim_num_max,ao_num) ]
  real:: r2, rtemp
 
 ! Compute alpha*r or alpha*r^2
+   do k=1,ao_prim_num_max
     do i=1,ao_num
-    r2 = point_nucl_dist_2(ao_nucl(i))
+      ao_oneD_prim_p(i,k) = point_nucl_dist_2(ao_nucl(i))
-    do k=1,ao_prim_num(i)
-      ao_oneD_prim_p(k,i) = r2
     enddo
    enddo
 
    ! Compute exp(-alpha*r) or exp(-alpha*r^2)
+   do k=1,ao_prim_num_max
      do i=1,ao_num
-     do k=1,ao_prim_num(i)
+       ao_oneD_prim_p(i,k) = exp(-ao_oneD_prim_p(i,k)*ao_expo(i,k))
-       ao_oneD_prim_p(k,i) = exp(-ao_oneD_prim_p(k,i)*ao_expo(k,i))
      enddo
+   enddo
+
    ! Cut below 1.d-12
-     do k=1,ao_prim_num(i)
+   do k=1,ao_prim_num_max
-       if ( abs(ao_oneD_prim_p(k,i)) < 1.e-12 ) then
+     do i=1,ao_num
-         ao_oneD_prim_p(k,i) = 0.
+       if ( abs(ao_oneD_prim_p(i,k)) < 1.e-12 ) then
+         ao_oneD_prim_p(i,k) = 0.
        endif
      enddo
    enddo
@@ -43,15 +45,17 @@ BEGIN_PROVIDER [ real, ao_oneD_p, (ao_num) ]
 
  do i=1,ao_num
    ao_oneD_p(i) = 0.
-   do k=1,ao_prim_num(i)
+ enddo
-     ao_oneD_p(i) = ao_oneD_p(i) + ao_coef(k,i)*ao_oneD_prim_p(k,i)
+ do k=1,ao_prim_num_max
+   do i=1,ao_num
+     ao_oneD_p(i) = ao_oneD_p(i) + ao_coef(i,k)*ao_oneD_prim_p(i,k)
    enddo
  enddo
 
 END_PROVIDER
 
 
-BEGIN_PROVIDER [ real, ao_oneD_prim_grad_p, (ao_prim_num_max,ao_num,3) ]
+BEGIN_PROVIDER [ real, ao_oneD_prim_grad_p, (ao_num,ao_prim_num_max,3) ]
  implicit none
  include 'types.F'
 
@@ -61,10 +65,10 @@ BEGIN_PROVIDER [ real, ao_oneD_prim_grad_p, (ao_prim_num_max,ao_num,3) ]
  integer :: i, k, l
  real:: factor
  do l=1,3
+   do k=1,ao_prim_num_max
     do i=1,ao_num
      factor = -2.*point_nucl_dist_vec(ao_nucl(i),l)
-    do k=1,ao_prim_num(i)
+     ao_oneD_prim_grad_p(i,k,l) = factor*ao_expo(i,k)*ao_oneD_prim_p(i,k)
-     ao_oneD_prim_grad_p(k,i,l) = factor*ao_expo(k,i)*ao_oneD_prim_p(k,i)
     enddo
    enddo
  enddo
@@ -82,15 +86,17 @@ BEGIN_PROVIDER [ real, ao_oneD_grad_p, (ao_num,3) ]
  do l=1,3
    do i=1,ao_num
      ao_oneD_grad_p(i,l) = 0.
-     do k=1,ao_prim_num(i)
+   enddo
-       ao_oneD_grad_p(i,l) = ao_oneD_grad_p(i,l) + ao_coef(k,i)*ao_oneD_prim_grad_p(k,i,l)
+   do k=1,ao_prim_num_max
+    do i=1,ao_num
+      ao_oneD_grad_p(i,l) = ao_oneD_grad_p(i,l) + ao_coef(i,k)*ao_oneD_prim_grad_p(i,k,l)
     enddo
    enddo
  enddo
 
 END_PROVIDER
 
-BEGIN_PROVIDER [ real, ao_oneD_prim_lapl_p, (ao_prim_num_max,ao_num) ]
+BEGIN_PROVIDER [ real, ao_oneD_prim_lapl_p, (ao_num,ao_prim_num_max) ]
  implicit none
  include 'types.F'
 
@@ -98,10 +104,10 @@ BEGIN_PROVIDER [ real, ao_oneD_prim_lapl_p, (ao_prim_num_max,ao_num) ]
 ! Laplacian of the one-dimensional component of the primitive AOs
  END_DOC
  integer :: i, k, l
+ do k=1,ao_prim_num_max
    do i=1,ao_num
-   do k=1,ao_prim_num(i)
+    ao_oneD_prim_lapl_p(i,k) = ao_oneD_prim_p(i,k) * ao_expo(i,k) * &
-    ao_oneD_prim_lapl_p(k,i) = ao_oneD_prim_p(k,i) * ao_expo(k,i) * &
+       ( 4.*ao_expo(i,k)*point_nucl_dist_2(ao_nucl(i)) - 6. )
-       ( 4.*ao_expo(k,i)*point_nucl_dist_2(ao_nucl(i)) - 6. )
    enddo
  enddo
 
@@ -119,8 +125,10 @@ BEGIN_PROVIDER [ real, ao_oneD_lapl_p, (ao_num) ]
 
  do i=1,ao_num
    ao_oneD_lapl_p(i) = 0.
-   do k=1,ao_prim_num(i)
+ enddo
-     ao_oneD_lapl_p(i) = ao_oneD_lapl_p(i) + ao_coef(k,i)*ao_oneD_prim_lapl_p(k,i)
+ do k=1,ao_prim_num_max
+   do i=1,ao_num
+     ao_oneD_lapl_p(i) = ao_oneD_lapl_p(i) + ao_coef(i,k)*ao_oneD_prim_lapl_p(i,k)
    enddo
  enddo
 

src/debug_eplf.irp.f

@@ -4,10 +4,10 @@ program debug
  integer :: i,j
  integer :: k
  print *,  ''
- print *,  'Occupation numbers'
+!print *,  'Occupation numbers'
- do k=1,mo_num
+!do k=1,mo_num
-   print *, k, mo_occ(k)
+!  print *, k, mo_occ(k)
- enddo
+!enddo
  read(*,*) i,j
 
  print *,  ''

src/det.irp.f

@@ -0,0 +1,33 @@
+BEGIN_PROVIDER [ integer, det_num ]
+  implicit none
+  include "types.F"
+  BEGIN_DOC
+! Number of determinants
+  END_DOC
+
+ det_num = 1
+ call get_determinants_det_num(det_num)
+ if (det_num < 1) then
+   call abrt(irp_here,'det_num should be > 0')
+ endif
+
+END_PROVIDER
+
+BEGIN_PROVIDER  [ integer, det, (elec_alpha_num-mo_closed_num,det_num,2) ]
+&BEGIN_PROVIDER [ real, det_coef, (det_num) ]
+  implicit none
+
+  BEGIN_DOC
+! det : Description of the active orbitals of the determinants
+! det_coef  : Determinant coefficients
+  END_DOC
+
+ det = 0
+ det_coef = 0.
+ call get_determinants_det_occ(det)
+ call get_determinants_det_coef(det_coef)
+
+END_PROVIDER
+
+
+

src/electrons.irp.f

@@ -1,48 +1,41 @@
 BEGIN_PROVIDER  [ integer, elec_alpha_num ]
-
+ implicit none
  BEGIN_DOC
 ! Number of alpha electrons  
  END_DOC
-
-  implicit none
  elec_alpha_num = -1
-!$OMP CRITICAL (qcio_critical)
+ call get_electrons_elec_alpha_num(elec_alpha_num)
-  PROVIDE qcio_filename
+ if (elec_alpha_num <= 0) then
-  call qcio_get_system_num_alpha(elec_alpha_num)
+   call abrt(irp_here,'Number of alpha electrons should be > 0')
-!$OMP END CRITICAL (qcio_critical)
+ endif
-  ASSERT (elec_alpha_num > 0)
 
 END_PROVIDER
 
 BEGIN_PROVIDER  [ integer, elec_beta_num ]
-
+ implicit none
  BEGIN_DOC
 ! Number of beta electrons  
  END_DOC
-
+ elec_beta_num = 0
-  implicit none
+ call get_electrons_elec_beta_num(elec_beta_num)
-  elec_beta_num = -1
+ if (elec_beta_num < 0) then
-!$OMP CRITICAL (qcio_critical)
+  call abrt(irp_here,'Number of beta electrons should be >= 0')
-  PROVIDE qcio_filename
+ endif
-  call qcio_get_system_num_beta(elec_beta_num)
-!$OMP END CRITICAL (qcio_critical)
-  ASSERT (elec_beta_num >= 0)
 
 END_PROVIDER
 
 BEGIN_PROVIDER [ integer, elec_num ]
-
+ implicit none
  BEGIN_DOC
 ! Number of electrons
  END_DOC
-  implicit none
 
  elec_num = elec_alpha_num + elec_beta_num
-
  ASSERT ( elec_num > 0 )
 
 END_PROVIDER
 
+
 BEGIN_PROVIDER [ integer, elec_num_2, (2) ]
 
  BEGIN_DOC

src/eplf.irp.f

@@ -1,5 +1,5 @@
 program eplf
-
+ provide mpi_rank
  call write_grid_eplf()
  call finish()
 end

src/eplf_function.irp.f

@@ -5,7 +5,7 @@ BEGIN_PROVIDER  [ real, eplf_gamma ]
  END_DOC
  real            :: eps
  eps = -real(dlog(tiny(1.d0)))
- eplf_gamma = density_p**(2./3.) * 100.*eps
+ eplf_gamma = density_p**(2./3.) * eps
 END_PROVIDER
 
 BEGIN_PROVIDER [ double precision, ao_eplf_integral_matrix, (ao_num,ao_num) ]
@@ -34,7 +34,7 @@ BEGIN_PROVIDER [ double precision, mo_eplf_integral_matrix, (mo_num,mo_num) ]
  PROVIDE mo_coef
  do i=1,mo_num
   do j=i,mo_num
-    mo_eplf_integral_matrix(j,i) = 0.
+    mo_eplf_integral_matrix(j,i) = 0.d0
   enddo
 
 
@@ -72,8 +72,8 @@ END_PROVIDER
  double precision :: thr
 
  thr = 1.d-12 / eplf_gamma
- eplf_up_up = 0.
+ eplf_up_up = 0.d0
- eplf_up_dn = 0.
+ eplf_up_dn = 0.d0
 
  PROVIDE mo_coef_transp
 
@@ -178,34 +178,34 @@ double precision function ao_eplf_integral_numeric(i,j,gmma,center)
  real :: gmma, center(3), c
 
  
-  ao_eplf_integral_numeric = 0.
+  ao_eplf_integral_numeric = 0.d0
   do q=1,ao_prim_num(j)
    do p=1,ao_prim_num(i)
-    c = ao_coef(p,i)*ao_coef(q,j)
+    c = ao_coef(i,p)*ao_coef(j,q)
     integral =                              &
     ao_eplf_integral_primitive_oneD_numeric(   &
-     ao_expo(p,i),                          &
+     ao_expo(i,p),                          &
      nucl_coord(ao_nucl(i),1),              &
      ao_power(i,1),                         &
-     ao_expo(q,j),                          &
+     ao_expo(j,q),                          &
      nucl_coord(ao_nucl(j),1),              &
      ao_power(j,1),                         &
      gmma,                                  &
      center(1))   *                         &
     ao_eplf_integral_primitive_oneD_numeric(   &
-     ao_expo(p,i),                          &
+     ao_expo(i,p),                          &
      nucl_coord(ao_nucl(i),2),              &
      ao_power(i,2),                         &
-     ao_expo(q,j),                          &
+     ao_expo(j,q),                          &
      nucl_coord(ao_nucl(j),2),              &
      ao_power(j,2),                         &
      gmma,                                  &
      center(2))   *                         &
     ao_eplf_integral_primitive_oneD_numeric(   &
-     ao_expo(p,i),                          &
+     ao_expo(i,p),                          &
      nucl_coord(ao_nucl(i),3),              &
      ao_power(i,3),                         &
-     ao_expo(q,j),                          &
+     ao_expo(j,q),                          &
      nucl_coord(ao_nucl(j),3),              &
      ao_power(j,3),                         &
      gmma,                                  &
@@ -216,60 +216,60 @@ double precision function ao_eplf_integral_numeric(i,j,gmma,center)
   
 end function
  
-double precision function ao_eplf_integral_primitive_oneD2(a,xa,i,b,xb,j,gmma,xr)
+!double precision function ao_eplf_integral_primitive_oneD(a,xa,i,b,xb,j,gmma,xr)
- implicit none
+! implicit none
- include 'constants.F'
+! include 'constants.F'
-
+!
- real, intent(in)    :: a,b,gmma ! Exponents
+! real, intent(in)    :: a,b,gmma ! Exponents
- real, intent(in)    :: xa,xb,xr ! Centers
+! real, intent(in)    :: xa,xb,xr ! Centers
- integer, intent(in) :: i,j   ! Powers of xa and xb
+! integer, intent(in) :: i,j   ! Powers of xa and xb
- integer :: ii, jj, kk, ll
+! integer :: ii, jj, kk, ll
- real :: xp1,xp
+! real :: xp1,xp
- real :: p1,p
+! real :: p1,p
- double precision :: S(0:i+1,0:j+1)
+! double precision :: S(0:i+1,0:j+1)
- double precision :: inv_p, di(max(i,j)), dj(j), c, c1
+! double precision :: inv_p, di(max(i,j)), dj(j), c, c1
-
+!
- ASSERT (a>0.)
+! ASSERT (a>0.)
- ASSERT (b>0.)
+! ASSERT (b>0.)
- ASSERT (i>=0)
+! ASSERT (i>=0)
- ASSERT (j>=0)
+! ASSERT (j>=0)
-
+!
- ! Gaussian product
+! ! Gaussian product
- call gaussian_product(a,xa,b,xb,c1,p1,xp1)
+! call gaussian_product(a,xa,b,xb,c1,p1,xp1)
- call gaussian_product(p1,xp1,gmma,xr,c,p,xp)
+! call gaussian_product(p1,xp1,gmma,xr,c,p,xp)
- inv_p = 1.d0/p
+! inv_p = 1.d0/p
- S(0,0) = dsqrt(pi*inv_p)*c*c1
+! S(0,0) = dsqrt(pi*inv_p)*c*c1
- 
+! 
- ! Obara-Saika recursion
+! ! Obara-Saika recursion
-
+!
- do ii=1,max(i,j)
+! do ii=1,max(i,j)
-  di(ii) = 0.5d0*inv_p*dble(ii)
+!  di(ii) = 0.5d0*inv_p*dble(ii)
- enddo
+! enddo
-
+!
- S(1,0) = (xp-xa) * S(0,0)
+! S(1,0) = (xp-xa) * S(0,0)
- if (i>1) then
+! if (i>1) then
-  do ii=1,i-1
+!  do ii=1,i-1
-   S(ii+1,0) = (xp-xa) * S(ii,0) + di(ii)*S(ii-1,0)
+!   S(ii+1,0) = (xp-xa) * S(ii,0) + di(ii)*S(ii-1,0)
-  enddo
+!  enddo
- endif
+! endif
-
+!
- S(0,1) = (xp-xb) * S(0,0)
+! S(0,1) = (xp-xb) * S(0,0)
- if (j>1) then
+! if (j>1) then
-  do jj=1,j-1
+!  do jj=1,j-1
-   S(0,jj+1) = (xp-xb) * S(0,jj) + di(jj)*S(0,jj-1)
+!   S(0,jj+1) = (xp-xb) * S(0,jj) + di(jj)*S(0,jj-1)
-  enddo
+!  enddo
- endif
+! endif
-
+!
- do jj=1,j
+! do jj=1,j
-  S(1,jj) = (xp-xa) * S(0,jj) + di(jj) * S(0,jj-1)
+!  S(1,jj) = (xp-xa) * S(0,jj) + di(jj) * S(0,jj-1)
-  do ii=2,i
+!  do ii=2,i
-   S(ii,jj) = (xp-xa) * S(ii-1,jj) + di(ii-1) * S(ii-2,jj) + di(jj) * S(ii-1,jj-1)
+!   S(ii,jj) = (xp-xa) * S(ii-1,jj) + di(ii-1) * S(ii-2,jj) + di(jj) * S(ii-1,jj-1)
-  enddo
+!  enddo
- enddo
+! enddo
-
+!
- ao_eplf_integral_primitive_oneD2 = S(i,j)
+! ao_eplf_integral_primitive_oneD = S(i,j)
-
+!
-end function
+!end function
 
 double precision function ao_eplf_integral_primitive_oneD(a,xa,i,b,xb,j,gmma,xr)
  implicit none
@@ -351,39 +351,39 @@ double precision function ao_eplf_integral(i,j,gmma,center)
   do p=1,ao_prim_num(i)
    integral =                              &
    ao_eplf_integral_primitive_oneD(        &
-    ao_expo(p,i),                          &
+    ao_expo(i,p),                          &
     nucl_coord(ao_nucl(i),1),              &
     ao_power(i,1),                         &
-    ao_expo(q,j),                          &
+    ao_expo(j,q),                          &
     nucl_coord(ao_nucl(j),1),              &
     ao_power(j,1),                         &
     gmma,                                  &
     center(1))   *                         &
    ao_eplf_integral_primitive_oneD(        &
-    ao_expo(p,i),                          &
+    ao_expo(i,p),                          &
     nucl_coord(ao_nucl(i),2),              &
     ao_power(i,2),                         &
-    ao_expo(q,j),                          &
+    ao_expo(j,q),                          &
     nucl_coord(ao_nucl(j),2),              &
     ao_power(j,2),                         &
     gmma,                                  &
     center(2))   *                         &
    ao_eplf_integral_primitive_oneD(        &
-    ao_expo(p,i),                          &
+    ao_expo(i,p),                          &
     nucl_coord(ao_nucl(i),3),              &
     ao_power(i,3),                         &
-    ao_expo(q,j),                          &
+    ao_expo(j,q),                          &
     nucl_coord(ao_nucl(j),3),              &
     ao_power(j,3),                         &
     gmma,                                  &
     center(3))
-   ao_eplf_integral = ao_eplf_integral + integral*ao_coef(p,i)*ao_coef(q,j)
+   ao_eplf_integral = ao_eplf_integral + integral*ao_coef(i,p)*ao_coef(j,q)
   enddo
  enddo
  
 end function
 
- double precision function mo_eplf_integral(i,j)
+double precision function mo_eplf_integral(i,j)
   implicit none
   integer :: i, j, k, l
   PROVIDE ao_eplf_integral_matrix
@@ -399,5 +399,5 @@ end function
      endif
    enddo
  
- end function
+end function
 

src/eplf_grid.irp.f

@@ -1,10 +1,3 @@
-BEGIN_PROVIDER [ character*(100), grid_data_filename ]
- BEGIN_DOC  
-! Name of the file containing the parameters of the grid
- END_DOC
- grid_data_filename = 'eplf_grid.data'
-END_PROVIDER
-
 BEGIN_PROVIDER [ character*(100), grid_cube_filename ]
  BEGIN_DOC  
 ! Name of the file containing the parameters of the grid
@@ -29,22 +22,15 @@ END_PROVIDER
  real :: origin(3)
  real :: opposite(3)
 
- namelist /eplf_grid/ Npoints, step_size, origin, opposite
-
  Npoints  (:)  = 80
  origin   (:)  = UNDEFINED
  opposite (:)  = UNDEFINED
  step_size(:)  = UNDEFINED
 
- logical :: do_next
+ call get_grid_point_num(Npoints)
- inquire(file=grid_data_filename,exist=do_next)
+ call get_grid_origin(origin)
- if (do_next) then
+ call get_grid_opposite(opposite)
-   open(99,file=grid_data_filename,action='READ',status='OLD')
+ call get_grid_step_size(step_size)
-   read(99,eplf_grid,end=90,err=80)
-   close(99)
- endif
- 
- 90 continue
  
  if (origin(1) == UNDEFINED) then
    integer :: i,l
@@ -81,12 +67,6 @@ END_PROVIDER
  grid_eplf_y_num = Npoints(2)
  grid_eplf_z_num = Npoints(3)
 
- return
-
- 80 continue
- print *, 'Error in input file'
- stop 1
- 
 END_PROVIDER
 
 BEGIN_PROVIDER [ real, grid_eplf, (grid_eplf_x_num,grid_eplf_y_num,grid_eplf_z_num) ]
@@ -114,7 +94,7 @@ BEGIN_PROVIDER [ real, grid_eplf, (grid_eplf_x_num,grid_eplf_y_num,grid_eplf_z_n
  icount = mpi_size
  do iz=1,grid_eplf_z_num
   if (mpi_master) then
-    print *,  iz
+    print *,  int(100*dble(iz)/dble(grid_eplf_z_num)), '%'
   endif
   point(3) = grid_eplf_origin(3)+(iz-1)*grid_eplf_step(3)
   do iy=1,grid_eplf_y_num 
@@ -135,20 +115,19 @@ BEGIN_PROVIDER [ real, grid_eplf, (grid_eplf_x_num,grid_eplf_y_num,grid_eplf_z_n
 
  IRP_IF MPI
    integer :: dim, ierr
-   real   :: buffer(grid_eplf_x_num*grid_eplf_y_num*grid_eplf_z_num)
-   icount = 0
    do iz=1,grid_eplf_z_num 
+    real   :: buffer(grid_eplf_x_num*grid_eplf_y_num)
+    icount = 0
     do iy=1,grid_eplf_y_num 
      do ix=1,grid_eplf_x_num 
       buffer(icount+ix) = grid_eplf(ix,iy,iz)
      enddo
      icount = icount + grid_eplf_x_num
     enddo
-   enddo
+    dim = grid_eplf_x_num * grid_eplf_y_num
-   dim = grid_eplf_x_num * grid_eplf_y_num * grid_eplf_z_num
+    call MPI_REDUCE(buffer,grid_eplf(1,1,iz),dim,mpi_real, &
-   call MPI_REDUCE(buffer,grid_eplf,dim,mpi_real, &
        mpi_sum,0,MPI_COMM_WORLD,ierr)
-   call MPI_BARRIER(MPI_COMM_WORLD,ierr)
+   enddo
  IRP_ENDIF
 
 END_PROVIDER

src/ezfio_interface.irp.f

@@ -0,0 +1,122 @@
+BEGIN_SHELL [ /usr/bin/python ]
+
+data = [ \
+("nuclei_nucl_num"                 , "integer"       , ""                      ),
+("nuclei_nucl_charge"              , "real"          , "(nucl_num)"            ),
+("nuclei_nucl_coord"               , "real"          , "(nucl_num,3)"          ),
+("mo_basis_mo_coef"                , "real"          , "(ao_num,mo_tot_num)" ),
+("mo_basis_mo_occ"                 , "real"          , "(mo_tot_num)" ),
+("electrons_elec_alpha_num"        , "integer"       , ""                      ),
+("electrons_elec_beta_num"         , "integer"       , ""                      ),
+("ao_basis_ao_num"                 , "integer"       , ""                      ),
+("ao_basis_ao_prim_num"            , "integer"       , "(ao_num)"              ),
+("ao_basis_ao_nucl"                , "integer"       , "(ao_num)"              ),
+("ao_basis_ao_power"               , "integer"       , "(ao_num,3)"            ),
+("ao_basis_ao_expo"                , "real"          , "(ao_num,ao_prim_num_max)" ),
+("ao_basis_ao_coef"                , "real"          , "(ao_num,ao_prim_num_max)" ),
+("determinants_det_num"            , "integer"       , ""                      ),
+("determinants_det_coef"           , "real"          , "(det_num)"             ),
+("determinants_det_occ"            , "integer"       , "(elec_alpha_num-mo_closed_num,det_num,2)" ),
+("grid_point_num"                  , "integer"       , "(3)"                   ),
+("grid_step_size"                  , "real"          , "(3)"                   ),
+("grid_origin"                     , "real"          , "(3)"                   ),
+("grid_opposite"                   , "real"          , "(3)"                   ),
+]
+
+data_no_set = [\
+("mo_basis_mo_tot_num"              , "integer"       , ""                      ),
+("mo_basis_mo_active_num"           , "integer"       , ""                      ),
+("mo_basis_mo_closed_num"           , "integer"       , ""                      ),
+]
+
+def do_subst(t0,d):
+  t = t0
+  t = t.replace("$X",d[0])
+  t = t.replace("$T",d[1])
+  t = t.replace("$D",d[2])
+  if d[1].startswith("character"):
+    size = d[1].split("*")[1][1:-1]
+    u = "character"
+  elif d[1].startswith("double precision"):
+    u = d[1].replace(" ","_")
+    size = "1"
+  elif "*" in d[1]:
+    size = "1"
+    u = d[1].replace("*","")
+  else:
+     size = "1"
+     u = d[1]
+  t = t.replace("$U",u)
+  if d[2] == "":
+    t = t.replace("$S",size)
+  else:
+    if size == "1":
+      t = t.replace("$S","size(res)")
+    else:
+      t = t.replace("$S","%s*size(res)"%(size))
+  print  t
+t0 = """
+subroutine get_$X(res)
+ implicit none
+ IRP_IF MPI
+  include 'mpif.h'
+ IRP_ENDIF
+ $T :: res$D
+ integer :: ierr
+ logical :: exists
+!$OMP CRITICAL (ezfio_critical)
+ PROVIDE ezfio_filename
+ if (mpi_master) then
+  call ezfio_has_$X(exists)
+  if (exists) then
+    call ezfio_get_$X(res)
+  else
+    call ezfio_set_$X(res)
+  endif
+ endif
+
+ IRP_IF MPI
+   call MPI_BCAST(res,$S,MPI_$U,0,MPI_COMM_WORLD,ierr)
+   if (ierr /= MPI_SUCCESS) then
+     call abrt(irp_here,'Unable to broadcast $X')
+   endif
+ IRP_ENDIF
+!$OMP END CRITICAL (ezfio_critical)
+
+end
+"""
+
+
+t1 = """
+subroutine get_$X(res)
+ implicit none
+ IRP_IF MPI
+  include 'mpif.h'
+ IRP_ENDIF
+ $T :: res$D
+ integer :: ierr
+!$OMP CRITICAL (ezfio_critical)
+ PROVIDE ezfio_filename
+ if (mpi_master) then
+  call ezfio_get_$X(res)
+ endif
+
+ IRP_IF MPI
+   call MPI_BCAST(res,$S,MPI_$U,0,MPI_COMM_WORLD,ierr)
+   if (ierr /= MPI_SUCCESS) then
+     call abrt(irp_here,'Unable to broadcast $X')
+   endif
+ IRP_ENDIF
+!$OMP END CRITICAL (ezfio_critical)
+
+end
+"""
+
+for d in data:
+  do_subst(t0,d)
+
+for d in data_no_set:
+  do_subst(t1,d)
+
+END_SHELL
+

src/file.irp.f

@@ -1,24 +1,31 @@
-BEGIN_PROVIDER [ character*(128), qcio_filename ]
+BEGIN_PROVIDER  [ character*(64), ezfio_filename ]
- implicit none
  BEGIN_DOC
-! Name of the QCIO file
+! Name of the ezfio file
  END_DOC
- integer :: iargc
+ IRP_IF MPI
+  include 'mpif.h'
+  integer :: ierr
+ IRP_ENDIF
+
+ if (mpi_master) then
+   call getarg(1,ezfio_filename)
+   if (ezfio_filename == '') then
+     call ezfio_get_filename(ezfio_filename)
+   endif
+ endif
 
  IRP_IF MPI
-   PROVIDE mpi_rank
+  call MPI_BCAST(ezfio_filename,64,MPI_character,0,MPI_COMM_WORLD,ierr)
- IRP_ENDIF
+  if (ierr /= MPI_SUCCESS) then
- call getarg(1,qcio_filename)
+    call abrt(irp_here,'Unable to broadcast ezfio_filename')
- if (qcio_filename /= '') then
-   call qcio_set_file(qcio_filename)
- else
-   call qcio_get_filename(qcio_filename)
   endif
+ IRP_ENDIF
+
+ call ezfio_set_file(ezfio_filename)
  if (.not.mpi_master) then
-   call qcio_set_read_only(.True.)
+   call ezfio_set_read_only(.True.)
  endif
  call barrier
 
 END_PROVIDER
 
-

src/mo.irp.f

@@ -1,59 +1,39 @@
 BEGIN_PROVIDER [ integer, mo_closed_num ]
  implicit none
-
  BEGIN_DOC
 ! Number of closed shell Molecular orbitals
  END_DOC
 
-!$OMP CRITICAL (qcio_critical)
+ mo_closed_num = -1
- PROVIDE qcio_filename
+ call get_mo_basis_mo_closed_num(mo_closed_num)
- call qcio_get_mo_num_closed(mo_closed_num)
+ if (mo_closed_num < 0) then
-!$OMP END CRITICAL (qcio_critical)
+  call abrt(irp_here,'Number of closed-shell MOs should be >=0')
- ASSERT (mo_closed_num >= 0)
+ endif
- ASSERT (mo_closed_num <= elec_alpha_num)
+ if (mo_closed_num > elec_alpha_num) then
- ASSERT (mo_closed_num <= elec_beta_num)
+  call abrt(irp_here,'Number of closed-should MOs should be <= Number of alpha electrons')
+ endif
+ if (mo_closed_num > elec_beta_num) then
+  call abrt(irp_here,'Number of closed-should MOs should be <= Number of beta electrons')
+ endif
 
 END_PROVIDER
 
 BEGIN_PROVIDER [ integer, mo_active_num ]
  implicit none
-
  BEGIN_DOC
 ! Number of active Molecular orbitals
  END_DOC
 
-!$OMP CRITICAL (qcio_critical)
+ mo_active_num = -1
- PROVIDE qcio_filename
+ call get_mo_basis_mo_active_num(mo_active_num)
- call qcio_get_mo_num_active(mo_active_num)
+ if (mo_active_num < 0) then
-!$OMP END CRITICAL (qcio_critical)
+  call abrt(irp_here,'Number of active MOs should be >=0')
- ASSERT (mo_active_num >= 0)
+ endif
-
-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) )
-!$OMP CRITICAL (qcio_critical)
- PROVIDE qcio_filename
- call qcio_get_mo_occupation(buffer)
-!$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
-
  BEGIN_DOC
 ! Number of Molecular orbitals
  END_DOC
@@ -63,42 +43,29 @@ BEGIN_PROVIDER [ integer, mo_num ]
 
 END_PROVIDER
 
-BEGIN_PROVIDER [ real, mo_coef, (ao_num,mo_num) ]
+BEGIN_PROVIDER [ real, mo_occ, (mo_tot_num) ]
  implicit none
-
  BEGIN_DOC
-! Molecular orbital coefficients
+! Occupation numbers of molecular orbitals
  END_DOC
 
-  integer :: i, j
+ call get_mo_basis_mo_occ(mo_occ)
-  double precision, allocatable :: buffer(:,:)
-  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
-   do i=1,ao_num
-    mo_coef(i,j) = buffer(i,j)
-   enddo
-  enddo
-  deallocate (buffer)
 
 END_PROVIDER
 
-BEGIN_PROVIDER [ logical, mo_non_zero, (mo_num,ao_num) ]
+BEGIN_PROVIDER [ real, mo_coef, (ao_num,mo_num) ]
  implicit none
-
  BEGIN_DOC
- ! Values where the mo coefficients are /= 0.
+! Molecular orbital coefficients
  END_DOC
+ integer :: i, j
+ real :: buffer(ao_num,mo_tot_num)
 
- integer :: i, j, k
+ buffer = 0.
-
+ call get_mo_basis_mo_coef(buffer)
+ do i=1,mo_num
   do j=1,ao_num
-  do k=1,mo_num
+   mo_coef(j,i) = buffer(j,i)
-   mo_non_zero(k,j) = mo_coef_transp(j,k) /= 0.
   enddo
  enddo
 
@@ -130,12 +97,7 @@ BEGIN_PROVIDER  [ logical, mo_is_closed, (mo_num) ]
 ! mo_is_active : True if mo(i) is an active orbital
   END_DOC
 
-  character, allocatable :: buffer(:)
+  character :: buffer(mo_tot_num)
-  allocate (buffer(mo_num))
-!$OMP CRITICAL (qcio_critical)
-  PROVIDE qcio_filename
-  call qcio_get_mo_classif(buffer)
-!$OMP END CRITICAL
    
   integer :: i
   do i=1,mo_num
@@ -150,19 +112,21 @@ 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 ]
 
   BEGIN_DOC
-! Total number of MOs in the QCIO file
+! Total number of MOs in the EZFIO file
   END_DOC
-!$OMP CRITICAL (qcio_critical)
+
-  PROVIDE qcio_filename
+  mo_tot_num = -1
-  call qcio_get_mo_num_orb_tot(mo_tot_num)
+  call get_mo_basis_mo_tot_num(mo_tot_num)
-!$OMP END CRITICAL (qcio_critical)
+  if (mo_tot_num <= 0) then
-  ASSERT (mo_tot_num > 0)
+   call abrt(irp_here,'Tota number of MOs can''t be <0')
+  endif
 
 END_PROVIDER
 
+

src/mpi.irp.f

@@ -62,8 +62,6 @@ BEGIN_PROVIDER [ integer, mpi_size ]
 
  IRP_ENDIF
 
- call iinfo(irp_here,'mpi_size',mpi_size)
-
 END_PROVIDER
 
 

src/nuclei.irp.f

@@ -5,11 +5,11 @@ BEGIN_PROVIDER [ integer, nucl_num ]
 ! Number of nuclei
  END_DOC
 
-!$OMP CRITICAL (qcio_critical)
+ nucl_num = -1
- PROVIDE qcio_filename
+ call get_nuclei_nucl_num(nucl_num)
- call qcio_get_geometry_num_atom(nucl_num)
+ if (nucl_num <= 0) then
-!$OMP END CRITICAL (qcio_critical)
+  call abrt(irp_here,'Number of nuclei should be > 0')
- assert (nucl_num > 0)
+ endif
 
 END_PROVIDER
 
@@ -20,18 +20,15 @@ BEGIN_PROVIDER  [ real, nucl_charge, (nucl_num) ]
 ! Nuclear charge
  END_DOC
 
- double precision,allocatable :: buffer(:)
+ nucl_charge = -1.d0
- allocate(buffer(nucl_num))
+ call get_nuclei_nucl_charge(nucl_charge)
-!$OMP CRITICAL (qcio_critical)
- PROVIDE qcio_filename
- call qcio_get_geometry_charge(buffer)
-!$OMP END CRITICAL (qcio_critical)
 
  integer :: i
  do i=1,nucl_num
-   nucl_charge(i) = buffer(i)
+   if (nucl_charge(i) <= 0.) then
+    call abrt(irp_here,'Nuclear charges should be > 0')
+   endif
  enddo
- deallocate(buffer)
 END_PROVIDER
 
 BEGIN_PROVIDER [ real, nucl_coord,  (nucl_num,3) ]
@@ -40,24 +37,13 @@ BEGIN_PROVIDER [ real, nucl_coord,  (nucl_num,3) ]
  BEGIN_DOC
 ! Nuclear coordinates
  END_DOC
- double precision, allocatable :: buffer(:,:)
- allocate (buffer(3,nucl_num))
 
-!$OMP CRITICAL (qcio_critical)
+ nucl_coord = 0.
- PROVIDE qcio_filename
+ call get_nuclei_nucl_coord(nucl_coord)
- call qcio_get_geometry_coord(buffer)
-!$OMP END CRITICAL (qcio_critical)
-
- integer :: i,j
- do i=1,3
-  do j=1,nucl_num
-   nucl_coord(j,i) = buffer(i,j)
-  enddo
- enddo
- deallocate(buffer)
 
 END_PROVIDER
 
+
  BEGIN_PROVIDER [ real, nucl_dist_2, (nucl_num,nucl_num) ]
 &BEGIN_PROVIDER [ real, nucl_dist_vec, (nucl_num,nucl_num,3) ]
  implicit none

test/QCIO_File/basis/is_cartesian

@@ -1 +0,0 @@
-T

test/QCIO_File/basis/num_contr

@@ -1 +0,0 @@
-                  35

test/QCIO_File/geometry/nuc_energy

@@ -1 +0,0 @@
-   2.032531471843000E+01

test/QCIO_File/geometry/num_atom

@@ -1 +0,0 @@
-                   3

test/QCIO_File/symmetry/num_sym

@@ -1 +0,0 @@
-                   4

test/QCIO_File/system/energy

@@ -1 +0,0 @@
-  -7.614196870000001E+01

test/QCIO_File/system/num_alpha

@@ -1 +0,0 @@
-                   7

test/QCIO_File/system/num_beta

@@ -1 +0,0 @@
-                   6

test/QCIO_File/system/title

@@ -1 +0,0 @@
-titre