Fixing travis

config/travis.cfg

@@ -35,7 +35,7 @@ OPENMP  : 1          ; Append OpenMP flags
 #                           -ffast-math and the Fortran-specific
 #                           -fno-protect-parens and -fstack-arrays.
 [OPT]
-FCFLAGS : -Ofast -march=native -fimplicit-none
+FCFLAGS : -Ofast -march=native 
 
 
 # Profiling flags
@@ -53,7 +53,7 @@ FCFLAGS : -Ofast  -fimplicit-none
 # -g           : Extra debugging information
 #
 [DEBUG]
-FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant  -fimplicit-none
+FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant  
 
 
 # OpenMP flags

src/ao_basis/aos_transp.irp.f

@@ -30,7 +30,7 @@ BEGIN_PROVIDER [double precision, ao_expo_ordered_transp_per_nucl, (ao_prim_num_
 END_PROVIDER
 
 
-BEGIN_PROVIDER [ double precision, ao_power_ordered_transp_per_nucl, (3,N_AOs_max,nucl_num) ]
+BEGIN_PROVIDER [ integer, ao_power_ordered_transp_per_nucl, (3,N_AOs_max,nucl_num) ]
  implicit none
  integer :: i,j,k,l
  do i = 1, nucl_num

src/dft_utils_on_grid/density_matrices_in_real_space.irp.f

@@ -121,10 +121,12 @@ end
      r(2) = grid_points_per_atom(2,l,k,j)
      r(3) = grid_points_per_atom(3,l,k,j)
 
-     double precision :: dm_a,dm_b
+     double precision :: dm_a(N_states),dm_b(N_states)
      call dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
-     one_body_dm_mo_alpha_at_grid_points(l,k,j,1) = dm_a
-     one_body_dm_mo_beta_at_grid_points(l,k,j,1) = dm_b
+     do istate=1,N_states
+      one_body_dm_mo_alpha_at_grid_points(l,k,j,istate) = dm_a(istate)
+      one_body_dm_mo_beta_at_grid_points(l,k,j,istate) = dm_b(istate)
+     enddo
 
     enddo
    enddo

src/dft_utils_one_body/exc_sr_lda.irp.f

@@ -339,11 +339,11 @@ end
 
 
 subroutine ecorrlr(rs,z,mu,eclr)
-!cc Hartree atomic units used
-!cc for given density parameter rs, spin polarization z
-!cc and cutoff parameter mu
-!cc gives the correlation energy of the LR gas
-!cc  => eclr
+  !cc Hartree atomic units used
+  !cc for given density parameter rs, spin polarization z
+  !cc and cutoff parameter mu
+  !cc gives the correlation energy of the LR gas
+  !cc  => eclr
   implicit none
   double precision rs,z,mu,eclr,ec,ecd,ecz
   double precision pi,alpha,cf,phi
@@ -351,15 +351,15 @@ subroutine ecorrlr(rs,z,mu,eclr)
   double precision coe2,coe3,coe4,coe5
   double precision a1,a2,a3,a4,b0
   double precision q1a,q2a,q3a,t1a,t2a,t3a,adib
-!SCD
+  !SCD
   double precision ecdd,eczd
-!SCF
+  !SCF
   pi=dacos(-1.d0)
   alpha=(4.d0/9.d0/pi)**(1.d0/3.d0)
   cf=1.d0/alpha
   
   phi=((1.d0+z)**(2.d0/3.d0)+(1.d0-z)**(2.d0/3.d0))/2.d0
-!c parameters from the fit
+  !c parameters from the fit
   adib   = 0.784949d0
   q1a    = -0.388d0
   q2a    = 0.676d0
@@ -396,10 +396,10 @@ subroutine ecorrlr(rs,z,mu,eclr)
         d3anti)
   end if
   
-!     call ecPW(rs,z,ec,ecd,ecz)
-!SCD
+  !     call ecPW(rs,z,ec,ecd,ecz)
+  !SCD
   call ecPW(rs,z,ec,ecd,ecz,ecdd,eczd)
-!SCF
+  !SCF
   
   a1=4.d0*b0**6*coe3+b0**8*coe5
   a2=4.d0*b0**6*coe2+b0**8*coe4+6.d0*b0**4*ec
@@ -410,13 +410,13 @@ subroutine ecorrlr(rs,z,mu,eclr)
     print*,'phi',phi
     print*,'mu ',mu
     print*,'rs ',rs
-       pause
+    stop -1
   endif
   eclr=(phi**3*Qrpa(mu*sqrt(rs)/phi)+a1*mu**3+a2*mu**4+a3*mu**5+     &
       a4*mu**6+b0**8*mu**8*ec)/((1.d0+b0**2*mu**2)**4)
   
   return
-      end
+end
 
 subroutine vcorrlr(rs,z,mu,vclrup,vclrdown,vclrupd,vclrdownd)
 !SCF

src/mo_two_e_integrals/mo_bi_integrals_erf.irp.f

@@ -55,7 +55,7 @@ BEGIN_PROVIDER [ logical, mo_bielec_integrals_erf_in_map ]
   if (write_mo_integrals_erf) then
     call ezfio_set_work_empty(.False.)
     call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map)
-    call ezfio_set_integrals_bielec_erf_disk_access_mo_integrals_erf("Read")
+    call ezfio_set_mo_two_e_integrals_disk_access_mo_integrals_erf("Read")
   endif
   
 END_PROVIDER