minor modifs

config/gfortran_debug.cfg

@@ -51,7 +51,8 @@ FCFLAGS : -Ofast
 # -g           : Extra debugging information
 #
 [DEBUG]
-FCFLAGS : -g -msse4.2  -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized  -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
+#FCFLAGS : -g -msse4.2  -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized  -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
+FCFLAGS : -g -msse4.2  -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized  -fbacktrace -ffpe-trap=zero,overflow -finit-real=nan
 
 # OpenMP flags
 #################

src/basis_correction/print_routine.irp.f

@@ -75,6 +75,7 @@ subroutine print_basis_correction
   print*,'**************'
   do istate = 1, N_states
     write(*, '(A29,X,I3,X,A3,X,F16.10)') '  Average mu(r)      , state ',istate,' = ',mu_average_prov(istate)
+    write(*, '(A29,X,I3,X,A3,X,F16.10)') 'mu_average_trans_corr, state ',istate,' = ',mu_average_trans_corr(istate)
   enddo
 
 end

src/dft_utils_in_r/mo_in_r.irp.f

@@ -79,7 +79,7 @@
  END_DOC
  integer :: m
  integer  :: i,j
- mos_grad_in_r_array = 0.d0
+ mos_grad_in_r_array_tranp = 0.d0
  do i = 1, n_points_final_grid
   do j = 1, mo_num
    do m = 1, 3
@@ -126,4 +126,3 @@
  enddo
  END_PROVIDER
 
-

src/mo_basis/mos_in_r.irp.f

@@ -12,18 +12,18 @@ subroutine give_all_mos_and_grad_at_r(r,mos_array,mos_grad_array)
  implicit none
  double precision, intent(in) :: r(3)
  double precision, intent(out) :: mos_array(mo_num)
- double precision, intent(out) :: mos_grad_array(mo_num,3)
+ double precision, intent(out) :: mos_grad_array(3,mo_num)
  integer :: i,j,k
- double precision :: aos_array(ao_num),aos_grad_array(ao_num,3)
+ double precision :: aos_array(ao_num),aos_grad_array(3,ao_num)
  call give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
  mos_array=0d0
  mos_grad_array=0d0
  do j = 1, mo_num
   do k=1, ao_num
    mos_array(j) += mo_coef(k,j)*aos_array(k)
-   mos_grad_array(j,1) += mo_coef(k,j)*aos_grad_array(k,1)
+   mos_grad_array(1,j) += mo_coef(k,j)*aos_grad_array(1,k)
-   mos_grad_array(j,2) += mo_coef(k,j)*aos_grad_array(k,2)
+   mos_grad_array(2,j) += mo_coef(k,j)*aos_grad_array(2,k)
-   mos_grad_array(j,3) += mo_coef(k,j)*aos_grad_array(k,3)
+   mos_grad_array(3,j) += mo_coef(k,j)*aos_grad_array(3,k)
   enddo
  enddo
 end

src/mo_guess/h_core_guess_routine.irp.f

@@ -9,5 +9,7 @@ subroutine hcore_guess
                                      size(mo_one_e_integrals,1),  &
                                      size(mo_one_e_integrals,2),label,1,.false.)
   call save_mos
-  SOFT_TOUCH mo_coef mo_label
+!  SOFT_TOUCH mo_coef mo_label
+  TOUCH mo_coef mo_label
+  print*,'mo_one_e_integrals(1,1) = ',mo_one_e_integrals(1,1)
 end

src/mu_of_r/mu_of_r_conditions.irp.f

@@ -28,6 +28,8 @@
     mu_of_r_prov(ipoint,istate) =  mu_of_r_hf(ipoint)
    else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated")then
     mu_of_r_prov(ipoint,istate) =  mu_of_r_psi_cas(ipoint,istate)
+   else if(mu_of_r_potential.EQ."transcorr")then
+    mu_of_r_prov(ipoint,istate) = mu_of_r_transcorr(ipoint,istate)
    else 
     print*,'you requested the following mu_of_r_potential'
     print*,mu_of_r_potential
@@ -124,6 +126,47 @@
  print*,'Time to provide mu_of_r_psi_cas = ',wall1-wall0
  END_PROVIDER 
 
+ BEGIN_PROVIDER [double precision, mu_of_r_transcorr, (n_points_final_grid,N_states) ]
+ implicit none 
+ BEGIN_DOC
+ ! mu(r) computed with a wave function developped in an active space
+ !
+ ! corresponds to \sqrt(pi) * (W(0) + 1/4)/3
+ !
+ ! !!!!!! WARNING !!!!!! if no_core_density == .True. then all contributions from the core orbitals 
+ !
+ ! in the one- and two-body density matrix are excluded
+ !
+ ! 
+ END_DOC
+ integer :: ipoint,istate
+ double precision :: wall0,wall1,f_psi,on_top,w_psi,sqpi
+ print*,'providing mu_of_r_transcorr ...'
+ call wall_time(wall0)
+ sqpi = dsqrt(dacos(-1.d0))
+
+ provide f_psi_cas_ab
+ !$OMP PARALLEL DO &
+ !$OMP DEFAULT (NONE)  &
+ !$OMP PRIVATE (ipoint,f_psi,on_top,w_psi,istate) & 
+ !$OMP SHARED (n_points_final_grid,mu_of_r_transcorr,f_psi_cas_ab,on_top_cas_mu_r,sqpi,N_states) 
+ do istate = 1, N_states
+  do ipoint = 1, n_points_final_grid
+   f_psi  = f_psi_cas_ab(ipoint,istate) 
+   on_top = on_top_cas_mu_r(ipoint,istate)
+   if(on_top.le.1.d-12.or.f_psi.le.0.d0.or.f_psi * on_top.lt.0.d0)then
+     w_psi   = 1.d+10
+   else 
+     w_psi  = f_psi /  on_top
+   endif
+   mu_of_r_transcorr(ipoint,istate) = (0.25d0 + w_psi) * sqpi / 3.d0
+  enddo
+ enddo
+ !$OMP END PARALLEL DO
+ call wall_time(wall1)
+ print*,'Time to provide mu_of_r_transcorr = ',wall1-wall0
+ END_PROVIDER 
+
 
  BEGIN_PROVIDER [double precision, mu_average_prov, (N_states)]
  implicit none
@@ -148,3 +191,27 @@
   mu_average_prov(istate) = mu_average_prov(istate) / elec_num_grid_becke(istate)
  enddo
  END_PROVIDER 
+
+ BEGIN_PROVIDER [double precision, mu_average_trans_corr, (N_states)]
+ implicit none
+ BEGIN_DOC
+ ! average value of mu(r) weighted with the total one-e density and divised by the number of electrons 
+ !
+ ! !!!!!! WARNING !!!!!! if no_core_density == .True. then all contributions from the core orbitals 
+ !
+ ! in the one- and two-body density matrix are excluded
+ END_DOC
+ integer :: ipoint,istate
+ double precision :: weight,density
+ mu_average_trans_corr = 0.d0
+ do istate = 1, N_states
+  do ipoint = 1, n_points_final_grid
+   weight =final_weight_at_r_vector(ipoint)
+   density = one_e_dm_and_grad_alpha_in_r(4,ipoint,istate) & 
+           + one_e_dm_and_grad_beta_in_r(4,ipoint,istate)
+   if(mu_of_r_transcorr(ipoint,istate).gt.1.d+09)cycle
+   mu_average_trans_corr(istate) += mu_of_r_transcorr(ipoint,istate) * weight * density
+  enddo
+  mu_average_trans_corr(istate) = mu_average_trans_corr(istate) / elec_num_grid_becke(istate)
+ enddo
+ END_PROVIDER 

src/utils/util.irp.f

@@ -1,3 +1,15 @@
+double precision function derf_mu_x(mu,x)
+ implicit none
+ include 'utils/constants.include.F'
+ double precision, intent(in) :: mu,x
+  if(dabs(x).gt.1.d-6)then
+   derf_mu_x = derf(mu * x)/x
+  else
+   derf_mu_x =  inv_sq_pi * 2.d0 * mu * (1.d0 - mu*mu*x*x/3.d0)                                                           
+  endif                      
+end    
+
+
 double precision function binom_func(i,j)
   implicit none
   BEGIN_DOC