Merge pull request #15 from scemama/master

Move pseudo

scripts/ezfio_interface/qp_convert_output_to_ezfio.py

@@ -273,7 +273,7 @@ def write_ezfio(res, filename):
     # \_|  |___/\___|\__,_|\__,_|\___/
     #
 
-    ezfio.set_pseudo_integrals_do_pseudo(False)
+    ezfio.set_pseudo_do_pseudo(False)
 
 
 def get_full_path(file_path):

scripts/pseudo/put_pseudo_in_ezfio.py

@@ -335,4 +335,4 @@ if __name__ == "__main__":
     ezfio.pseudo_pseudo_n_kl = zip(*n_kl)
     ezfio.pseudo_pseudo_dz_kl = zip(*dz_kl)
 
-    ezfio.pseudo_integrals_do_pseudo = True
+    ezfio.pseudo_do_pseudo = True

src/Electrons/NEEDED_CHILDREN_MODULES

@@ -1 +1 @@
-Output
+Ezfio_files

src/Electrons/README.rst

@@ -24,7 +24,7 @@ Needed Modules
 .. Do not edit this section. It was auto-generated from the
 .. NEEDED_MODULES file.
 
-* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
+* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
 
 Documentation
 =============

src/Ezfio_files/output.irp.f

@@ -20,8 +20,8 @@ BEGIN_SHELL [ /bin/bash ]
   ! Output file for $NAME
   END_DOC
   PROVIDE output_wall_time_0 output_cpu_time_0 ezfio_filename
-  integer                        :: getUnitAndOpen
+!  integer                        :: getUnitAndOpen
-  call ezfio_set_output_empty(.False.)
+!  call ezfio_set_output_empty(.False.)
 IRP_IF COARRAY
   if (this_image() == 1) then
     output_$NAME = 6 !getUnitAndOpen(trim(ezfio_filename)//'/output/'//'$NAME.rst','a')

src/FCIdump/README.rst

@@ -10,9 +10,6 @@ Documentation
 .. Do not edit this section. It was auto-generated from the
 .. NEEDED_MODULES file.
 
-`fcidump <http://github.com/LCPQ/quantum_package/tree/master/src/FCIdump/fcidump.irp.f#L1>`_
-  Undocumented
-
 
 
 Needed Modules

src/Molden/NEEDED_CHILDREN_MODULES

@@ -1 +1 @@
-MOs
+MOs Utils

src/Molden/README.rst

@@ -32,4 +32,5 @@ Needed Modules
 .. NEEDED_MODULES file.
 
 * `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
+* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
 

src/MonoInts/EZFIO.cfg

@@ -1,6 +0,0 @@
-[do_pseudo]
-type: logical
-doc:  Using pseudo potential integral of not
-interface: input
-default: False
-

src/MonoInts/Makefile

@@ -1,6 +1,6 @@
 # Define here all new external source files and objects.Don't forget to prefix the
 # object files with IRPF90_temp/
-SRC=
+SRC=pseudopot.f90
-OBJ=
+OBJ=IRPF90_temp/pseudopot.o
 
-include $(QPACKAGE_ROOT)/src/Makefile.common
+include $(QPACKAGE_ROOT)/src/Makefile.common

src/MonoInts/NEEDED_CHILDREN_MODULES

@@ -1 +1 @@
-MOs Pseudo_integrals
+MOs Pseudo Utils

src/MonoInts/README.rst

@@ -5,7 +5,8 @@ Needed Modules
 .. NEEDED_MODULES file.
 
 * `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
-* `Pseudo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo_integrals>`_
+* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
+* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
 
 Documentation
 =============
@@ -64,40 +65,49 @@ Documentation
 `ao_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L1>`_
   interaction nuclear electron
 
-`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L76>`_
+`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L72>`_
   ao_nucl_elec_integral_per_atom(i,j,k) = -<AO(i)|1/|r-Rk|AO(j)>
   where Rk is the geometry of the kth atom
 
-`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L222>`_
+`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L218>`_
   Undocumented
 
-`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L350>`_
+`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L346>`_
   Undocumented
 
-`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L421>`_
+`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L417>`_
   Undocumented
 
-`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L492>`_
+`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L488>`_
   Undocumented
 
-`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L143>`_
+`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L139>`_
   Undocumented
 
-`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L473>`_
+`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L469>`_
   Undocumented
 
-`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L537>`_
+`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L533>`_
   Undocumented
 
-`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L521>`_
+`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L517>`_
   Undocumented
 
-`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L550>`_
+`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L546>`_
   Undocumented
 
-`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L566>`_
+`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L562>`_
   Undocumented
 
+`ao_pseudo_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_pseudo_ints.irp.f#L1>`_
+  Pseudo-potential
+
+`ao_pseudo_integral_local <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_pseudo_ints.irp.f#L13>`_
+  Local pseudo-potential
+
+`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_pseudo_ints.irp.f#L119>`_
+  Local pseudo-potential
+
 `mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_mo_ints.irp.f#L1>`_
   interaction nuclear electron on the MO basis
 

src/MonoInts/ao_mono_ints.irp.f

@@ -7,7 +7,7 @@ BEGIN_PROVIDER [ double precision, ao_mono_elec_integral,(ao_num_align,ao_num)]
   END_DOC
   do j = 1, ao_num
    do i = 1, ao_num
-    ao_mono_elec_integral(i,j) = ao_nucl_elec_integral(i,j) + ao_kinetic_integral(i,j)
+    ao_mono_elec_integral(i,j) = ao_nucl_elec_integral(i,j) + ao_kinetic_integral(i,j) + ao_pseudo_integral(i,j)
    enddo
   enddo
 END_PROVIDER

src/MonoInts/mo_mono_ints.irp.f

@@ -7,7 +7,7 @@ BEGIN_PROVIDER [ double precision, mo_mono_elec_integral,(mo_tot_num_align,mo_to
   END_DOC
   do j = 1, mo_tot_num
    do i = 1, mo_tot_num
-    mo_mono_elec_integral(i,j) = mo_nucl_elec_integral(i,j) + mo_kinetic_integral(i,j)
+    mo_mono_elec_integral(i,j) = mo_nucl_elec_integral(i,j) + mo_kinetic_integral(i,j) + mo_pseudo_integral(i,j)
    enddo
   enddo
 END_PROVIDER

src/MonoInts/pot_ao_ints.irp.f

@@ -10,11 +10,7 @@
  integer           :: i,j,k,l,n_pt_in,m
  double precision  ::overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
 
-  if (do_pseudo) then
+  ao_nucl_elec_integral = 0.d0
-    ao_nucl_elec_integral = ao_nucl_elec_integral_pseudo
-  else
-    ao_nucl_elec_integral = 0.d0
-  endif
 
   !        _  
   ! /|  / |_) 

src/MonoInts/pot_ao_pseudo_ints.irp.f

@@ -1,8 +1,20 @@
- BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral_pseudo, (ao_num_align,ao_num)]
+BEGIN_PROVIDER [ double precision, ao_pseudo_integral, (ao_num_align,ao_num)]
- BEGIN_DOC
+  implicit none
-! interaction nuclear electron
+  BEGIN_DOC
- END_DOC
+! Pseudo-potential
- implicit none
+  END_DOC
+  if (do_pseudo) then
+    ao_pseudo_integral = ao_pseudo_integral_local + ao_pseudo_integral_non_local 
+  else
+    ao_pseudo_integral = 0.d0
+  endif
+END_PROVIDER
+
+ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_num)]
+  implicit none
+  BEGIN_DOC
+! Local pseudo-potential
+  END_DOC
  double precision  :: alpha, beta, gama, delta
  integer           :: num_A,num_B
  double precision  :: A_center(3),B_center(3),C_center(3)
@@ -13,26 +25,8 @@
  double precision  :: cpu_1, cpu_2, wall_1, wall_2, wall_0
  integer           :: thread_num
 
-  ao_nucl_elec_integral_pseudo = 0.d0
+  ao_pseudo_integral_local = 0.d0
 
-  !                 
-  ! |   _   _  _. | 
-  ! |_ (_) (_ (_| | 
-  !                 
-  !! Parameters of the local part of pseudo:
-
-!  integer klocmax
-!  integer, allocatable ::  n_k(:,:)
-!  double precision, allocatable ::  v_k(:,:), dz_k(:,:)
-!
-!  call ezfio_get_pseudo_klocmax(klocmax)
-!
-!  allocate(n_k(nucl_num,klocmax),v_k(nucl_num,klocmax), dz_k(nucl_num,klocmax))
-!
-!  call ezfio_get_pseudo_v_k(v_k)
-!  call ezfio_get_pseudo_n_k(n_k)
-!  call ezfio_get_pseudo_dz_k(dz_k)
-!
   !! Dump array 
   integer, allocatable ::  n_k_dump(:)
   double precision, allocatable ::  v_k_dump(:), dz_k_dump(:) 
@@ -40,34 +34,6 @@
   allocate(n_k_dump(1:pseudo_klocmax), v_k_dump(1:pseudo_klocmax), dz_k_dump(1:pseudo_klocmax)) 
 
 
-  !                               
-  ! |\ |  _  ._    |  _   _  _. | 
-  ! | \| (_) | |   | (_) (_ (_| | 
-  !                              
-  !! Parameters of non local part of pseudo:
-
-!  integer :: kmax,lmax
-!  integer, allocatable ::  n_kl(:,:,:)
-!  double precision, allocatable ::  v_kl(:,:,:), dz_kl(:,:,:) 
-!
-!  call ezfio_get_pseudo_lmaxpo(lmax)
-!  call ezfio_get_pseudo_kmax(kmax)
-!  !lmax plus one -> lmax
-!  lmax = lmax - 1 
-! 
-!  allocate(n_kl(nucl_num,kmax,0:lmax), v_kl(nucl_num,kmax,0:lmax), dz_kl(nucl_num,kmax,0:lmax)) 
-!
-!  call ezfio_get_pseudo_n_kl(n_kl)
-!  call ezfio_get_pseudo_v_kl(v_kl)
-!  call ezfio_get_pseudo_dz_kl(dz_kl)
-!
-!
-  !! Dump array 
-  integer, allocatable ::  n_kl_dump(:,:)
-  double precision, allocatable ::  v_kl_dump(:,:), dz_kl_dump(:,:) 
- 
-  allocate(n_kl_dump(pseudo_kmax,0:pseudo_lmax), v_kl_dump(pseudo_kmax,0:pseudo_lmax), dz_kl_dump(pseudo_kmax,0:pseudo_lmax)) 
-
   !  _                
   ! /   _. |  _     | 
   ! \_ (_| | (_ |_| | 
@@ -82,11 +48,11 @@
   !$OMP DEFAULT (NONE) &
   !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B, &
   !$OMP          num_A,num_B,Z,c,n_pt_in, &
-  !$OMP          v_k_dump,n_k_dump, dz_k_dump, n_kl_dump, v_kl_dump, dz_kl_dump, &
+  !$OMP          v_k_dump,n_k_dump, dz_k_dump, &
   !$OMP          wall_0,wall_2,thread_num, output_monoints) & 
   !$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp, &
-  !$OMP         ao_nucl_elec_integral_pseudo,nucl_num,nucl_charge, &
+  !$OMP         ao_pseudo_integral_local,nucl_num,nucl_charge, &
-  !$OMP         pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_v_k,pseudo_n_k, pseudo_dz_k, pseudo_n_kl, pseudo_v_kl, pseudo_dz_kl, &
+  !$OMP         pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_v_k,pseudo_n_k, pseudo_dz_k, &
   !$OMP         wall_1)
   
   !$OMP DO SCHEDULE (guided)
@@ -124,15 +90,8 @@
         c = c + Vloc(pseudo_klocmax, v_k_dump,n_k_dump, dz_k_dump, &
                      A_center,power_A,alpha,B_center,power_B,beta,C_center)
   
-
-        n_kl_dump = pseudo_n_kl(k,1:pseudo_kmax,0:pseudo_lmax)
-        v_kl_dump = pseudo_v_kl(k,1:pseudo_kmax,0:pseudo_lmax)
-        dz_kl_dump = pseudo_dz_kl(k,1:pseudo_kmax,0:pseudo_lmax)
-
-        c = c + Vpseudo(pseudo_lmax,pseudo_kmax,v_kl_dump,n_kl_dump,dz_kl_dump,A_center,power_A,alpha,B_center,power_B,beta,C_center)
-  
       enddo
-      ao_nucl_elec_integral_pseudo(i,j) = ao_nucl_elec_integral_pseudo(i,j) + &
+      ao_pseudo_integral_local(i,j) = ao_pseudo_integral_local(i,j) + &
                                    ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c
      enddo
      enddo
@@ -152,16 +111,113 @@
  !$OMP END PARALLEL
 
 
-!  _                                 
-! | \  _   _. | |  _   _  _. _|_  _  
-! |_/ (/_ (_| | | (_) (_ (_|  |_ (/_ 
-!                                    
- 
-!  deallocate(n_k,v_k, dz_k)
   deallocate(n_k_dump,v_k_dump, dz_k_dump)
 
-!  deallocate(n_kl,v_kl, dz_kl)
+ END_PROVIDER
+
+
+ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_non_local, (ao_num_align,ao_num)]
+  implicit none
+  BEGIN_DOC
+! Local pseudo-potential
+  END_DOC
+ double precision  :: alpha, beta, gama, delta
+ integer           :: num_A,num_B
+ double precision  :: A_center(3),B_center(3),C_center(3)
+ integer           :: power_A(3),power_B(3)
+ integer           :: i,j,k,l,n_pt_in,m
+ double precision  ::  Vloc, Vpseudo
+
+ double precision  :: cpu_1, cpu_2, wall_1, wall_2, wall_0
+ integer           :: thread_num
+
+  ao_pseudo_integral_non_local = 0.d0
+
+  !! Dump array 
+  integer, allocatable ::  n_kl_dump(:,:)
+  double precision, allocatable ::  v_kl_dump(:,:), dz_kl_dump(:,:) 
+ 
+  allocate(n_kl_dump(pseudo_kmax,0:pseudo_lmax), v_kl_dump(pseudo_kmax,0:pseudo_lmax), dz_kl_dump(pseudo_kmax,0:pseudo_lmax)) 
+
+  !  _                
+  ! /   _. |  _     | 
+  ! \_ (_| | (_ |_| | 
+  !                   
+
+  write(output_monoints,*) 'Providing the nuclear electron pseudo integrals '
+
+  call wall_time(wall_1)
+  call cpu_time(cpu_1)
+
+  !$OMP PARALLEL &
+  !$OMP DEFAULT (NONE) &
+  !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B, &
+  !$OMP          num_A,num_B,Z,c,n_pt_in, &
+  !$OMP          n_kl_dump, v_kl_dump, dz_kl_dump, &
+  !$OMP          wall_0,wall_2,thread_num, output_monoints) & 
+  !$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp, &
+  !$OMP         ao_pseudo_integral_non_local,nucl_num,nucl_charge, &
+  !$OMP         pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_n_kl, pseudo_v_kl, pseudo_dz_kl, &
+  !$OMP         wall_1)
+  
+  !$OMP DO SCHEDULE (guided)
+
+  do j = 1, ao_num
+
+   num_A = ao_nucl(j)
+   power_A(1:3)= ao_power(j,1:3)
+   A_center(1:3) = nucl_coord(num_A,1:3)
+
+  do i = 1, ao_num
+
+   num_B = ao_nucl(i)
+   power_B(1:3)= ao_power(i,1:3)
+   B_center(1:3) = nucl_coord(num_B,1:3)
+
+    do l=1,ao_prim_num(j)
+     alpha = ao_expo_ordered_transp(l,j)
+  
+    do m=1,ao_prim_num(i)
+      beta = ao_expo_ordered_transp(m,i)
+      double precision :: c
+      c = 0.d0
+       
+      do  k = 1, nucl_num
+        double precision :: Z
+        Z = nucl_charge(k)
+  
+        C_center(1:3) = nucl_coord(k,1:3)
+  
+        n_kl_dump = pseudo_n_kl(k,1:pseudo_kmax,0:pseudo_lmax)
+        v_kl_dump = pseudo_v_kl(k,1:pseudo_kmax,0:pseudo_lmax)
+        dz_kl_dump = pseudo_dz_kl(k,1:pseudo_kmax,0:pseudo_lmax)
+
+        c = c + Vpseudo(pseudo_lmax,pseudo_kmax,v_kl_dump,n_kl_dump,dz_kl_dump,A_center,power_A,alpha,B_center,power_B,beta,C_center)
+  
+      enddo
+      ao_pseudo_integral_non_local(i,j) = ao_pseudo_integral_non_local(i,j) + &
+                                   ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c
+     enddo
+     enddo
+  enddo
+
+    call wall_time(wall_2)
+    if (thread_num == 0) then
+      if (wall_2 - wall_0 > 1.d0) then
+        wall_0 = wall_2
+        write(output_monoints,*) 100.*float(j)/float(ao_num), '% in ',  &
+                                 wall_2-wall_1, 's'
+      endif
+    endif
+  enddo
+
+ !$OMP END DO
+ !$OMP END PARALLEL
+
+
   deallocate(n_kl_dump,v_kl_dump, dz_kl_dump)
 
 
-END_PROVIDER
+ END_PROVIDER
+
+

src/MonoInts/pot_mo_pseudo_ints.irp.f

@@ -0,0 +1,32 @@
+BEGIN_PROVIDER [double precision, mo_pseudo_integral, (mo_tot_num_align,mo_tot_num)]
+  implicit none
+  integer                        :: i1,j1,i,j
+  double precision               :: c_i1,c_j1
+  BEGIN_DOC
+  ! interaction nuclear electron on the MO basis
+  END_DOC
+  
+  mo_pseudo_integral = 0.d0
+
+  if (.not.do_pseudo) then
+    return
+  endif
+  !$OMP PARALLEL DO DEFAULT(none)                                    &
+      !$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1)                             &
+      !$OMP SHARED(mo_tot_num,ao_num,mo_coef,                        &
+      !$OMP   mo_pseudo_integral, ao_pseudo_integral)
+  do i = 1, mo_tot_num
+    do j = 1, mo_tot_num
+      do i1 = 1,ao_num
+        c_i1 = mo_coef(i1,i)
+        do j1 = 1,ao_num
+          c_j1 = c_i1*mo_coef(j1,j)
+          mo_pseudo_integral(j,i) = mo_pseudo_integral(j,i) +        &
+              c_j1 * ao_pseudo_integral(j1,i1)
+        enddo
+      enddo
+    enddo
+  enddo
+  !$OMP END PARALLEL DO
+END_PROVIDER
+

src/MonoInts/pseudopot.f90

@@ -1003,11 +1003,11 @@ end
 double precision function crochet(n,g)
 implicit none
 integer n
-double precision g,pi,dble_fact,expo
+double precision g,dble_fact,expo
-pi=dacos(-1.d0)
+double precision, parameter :: sq_pi_ov_2=dsqrt(dacos(-1.d0)*0.5d0)
 expo=0.5d0*dfloat(n+1)
 crochet=dble_fact(n-1)/(2.d0*g)**expo
-if(mod(n,2).eq.0)crochet=crochet*dsqrt(pi/2.d0)
+if(mod(n,2).eq.0)crochet=crochet*sq_pi_ov_2
 end
 
 !!
@@ -2043,10 +2043,10 @@ double precision function int_prod_bessel_loc(l,gam,n,a)
   int=0
   
   ! Int f_0
-  coef_nk=1.d0/dble_fact(2*n+1)
+  coef_nk=1.d0/dble_fact( n+n+1 )
   expo=0.5d0*dfloat(n+l+1)
   crochet=dble_fact(n+l-1)/(2.d0*gam)**expo
-  if(mod(n+l,2).eq.0)crochet=crochet*dsqrt(pi/2.d0)
+  if(mod(n+l,2).eq.0)crochet=crochet*dsqrt(0.5d0*pi)
 
   f_0 = coef_nk*a**n*crochet
 

src/NEEDED_MODULES

@@ -1 +1 @@
-AOs Bielec_integrals Bitmask CID CID_SC2_selected CID_selected CIS CISD CISD_selected CISD_SC2_selected Determinants Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs MP2 Nuclei Output Selectors_full Utils Molden FCIdump Generators_CAS CAS_SD DDCI_selected MRCC Pseudo_integrals Pseudo
+AOs Bielec_integrals Bitmask CAS_SD CID CID_SC2_selected CID_selected CIS CISD CISD_SC2_selected CISD_selected DDCI_selected Determinants Electrons Ezfio_files FCIdump Full_CI Generators_CAS Generators_full Hartree_Fock MOGuess Molden MonoInts MOs MP2 MRCC Nuclei Pseudo Selectors_full Utils

src/Nuclei/NEEDED_CHILDREN_MODULES

@@ -1 +1 @@
-Output
+Ezfio_files

src/Nuclei/README.rst

@@ -12,7 +12,7 @@ Needed Modules
 .. Do not edit this section. It was auto-generated from the
 .. NEEDED_MODULES file.
 
-* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
+* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
 
 Documentation
 =============

src/Output/Makefile

@@ -1,6 +0,0 @@
-# Define here all new external source files and objects.Don't forget to prefix the
-# object files with IRPF90_temp/
-SRC=
-OBJ=
-
-include $(QPACKAGE_ROOT)/src/Makefile.common

src/Output/NEEDED_CHILDREN_MODULES

@@ -1 +0,0 @@
-Ezfio_files Utils

src/Output/README.rst

@@ -1,62 +0,0 @@
-=============
-Output Module
-=============
-
-This module deals with the program I/O in log files.
-All output should be printed using routines present in this module.
- 
- 
- 
- 
- 
- 
- 
- 
- 
- 
- 
- 
- 
- 
- 
- 
- 
- 
- 
- 
- 
-Needed Modules
-==============
-
-.. Do not edit this section. It was auto-generated from the
-.. NEEDED_MODULES file.
-
-* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
-* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
-
-Documentation
-=============
-
-.. Do not edit this section. It was auto-generated from the
-.. NEEDED_MODULES file.
-
-`output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L2>`_
-  Initial CPU and wall times when printing in the output files
-
-`output_wall_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L1>`_
-  Initial CPU and wall times when printing in the output files
-
-`write_bool <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L88>`_
-  Write an logical value in output
-
-`write_double <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L58>`_
-  Write a double precision value in output
-
-`write_int <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L73>`_
-  Write an integer value in output
-
-`write_time <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L42>`_
-  Write a time stamp in the output for chronological reconstruction
-
-
-

src/Output/output.ezfio_config

@@ -1,3 +0,0 @@
-output
-  empty              logical
-

src/Pseudo/EZFIO.cfg

@@ -48,3 +48,10 @@ doc: test
 type: double precision
 interface: input_without_default
 size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax)
+
+[do_pseudo]
+type: logical
+doc:  Using pseudo potential integral of not
+interface: input
+default: False
+

src/Pseudo/NEEDED_CHILDREN_MODULES

@@ -1 +1 @@
-Output Ezfio_files
+Ezfio_files

src/Pseudo/README.rst

@@ -16,6 +16,5 @@ Needed Modules
 .. Do not edit this section. It was auto-generated from the
 .. NEEDED_MODULES file.
 
-* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
 * `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
 

src/Pseudo_integrals/EZFIO.cfg

@@ -1,5 +0,0 @@
-[do_pseudo]
-type: logical
-doc:  Using pseudo potential integral of not
-interface: input
-default: False

src/Pseudo_integrals/Makefile

@@ -1,6 +0,0 @@
-# Define here all new external source files and objects.Don't forget to prefix the
-# object files with IRPF90_temp/
-SRC=int.f90
-OBJ=IRPF90_temp/int.o
-
-include $(QPACKAGE_ROOT)/src/Makefile.common

src/Pseudo_integrals/NEEDED_CHILDREN_MODULES

@@ -1 +0,0 @@
-AOs Electrons Pseudo

src/Pseudo_integrals/README.rst

@@ -1,25 +0,0 @@
-=======================
-Pseudo_integrals Module
-=======================
-
-Documentation
-=============
-
-.. Do not edit this section. It was auto-generated from the
-.. NEEDED_MODULES file.
-
-`ao_nucl_elec_integral_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo_integrals/pot_ao_ints_pseudo.irp.f#L1>`_
-  interaction nuclear electron
-
-
-
-Needed Modules
-==============
-
-.. Do not edit this section. It was auto-generated from the
-.. NEEDED_MODULES file.
-
-* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
-* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
-* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
-

src/Utils/README.rst

@@ -242,7 +242,7 @@ Documentation
 `align_double <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L48>`_
   Compute 1st dimension such that it is aligned for vectorization.
 
-`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L341>`_
+`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L380>`_
   Undocumented
 
 `binom <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L31>`_
@@ -257,10 +257,16 @@ Documentation
 `binom_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L32>`_
   Binomial coefficients
 
-`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L137>`_
+`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L138>`_
+  Undocumented
+
+`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L155>`_
   n!!
 
-`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L171>`_
+`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L176>`_
+  n!!
+
+`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L210>`_
   n!!
 
 `fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L63>`_
@@ -269,29 +275,29 @@ Documentation
 `fact_inv <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L125>`_
   1/n!
 
-`inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L218>`_
+`inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L257>`_
   1/i
 
 `logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L93>`_
   n!
 
-`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L317>`_
+`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L356>`_
   Normalizes vector u
   u is expected to be aligned in memory.
 
-`nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L244>`_
+`nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L283>`_
   Number of current OpenMP threads
 
-`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L286>`_
+`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L325>`_
   Compute <u|u>
 
-`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L260>`_
+`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L299>`_
   Compute <u|v>
 
-`wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L229>`_
+`wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L268>`_
   The equivalent of cpu_time, but for the wall time.
 
-`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L204>`_
+`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L243>`_
   Write the last git commit in file iunit.
 
 

src/Utils/util.irp.f

@@ -138,21 +138,21 @@ END_PROVIDER
 double precision function dble_fact(n)
   implicit none
   integer :: n
-  double precision :: dble_fact_peer, dble_fact_odd
+  double precision :: dble_fact_even, dble_fact_odd
 
   dble_fact = 1.d0
 
   if(n.lt.0) return
 
   if(iand(n,1).eq.0)then
-    dble_fact = dble_fact_peer(n)
+    dble_fact = dble_fact_even(n)
   else
     dble_fact= dble_fact_odd(n)
   endif
 
 end function
 
-double precision function dble_fact_peer(n) result(fact2)
+double precision function dble_fact_even(n) result(fact2)
   implicit none
   BEGIN_DOC
   ! n!!

tests/unit_test/unit_test.py

@@ -199,7 +199,7 @@ def run_hf(geo, basis, mult=1, pseudo=False, remove_after_sucess=True):
     ezfio.hartree_fock_thresh_scf = 1.e-10
     ezfio.hartree_fock_n_it_scf_max = 100
 
-    ezfio.pseudo_integrals_do_pseudo = pseudo
+    ezfio.pseudo_do_pseudo = pseudo
 
     # ~#~#~ #
     # R u n #