Change Bielec_integrals => Integrals_Bielec

src/Determinants/NEEDED_CHILDREN_MODULES

@@ -1 +1 @@
-Bielec_integrals
+Integrals_Bielec

src/Determinants/README.rst

@@ -34,7 +34,7 @@ Needed Modules
 
 .. image:: tree_dependancy.png
 
-* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
+* `Integrals_Bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec>`_
 
 Documentation
 =============

src/Hartree_Fock/NEEDED_CHILDREN_MODULES

@@ -1 +1 @@
-Bielec_integrals MOGuess
+Integrals_Bielec MOGuess

src/Hartree_Fock/README.rst

@@ -12,7 +12,7 @@ Needed Modules
 
 .. image:: tree_dependancy.png
 
-* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
+* `Integrals_Bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec>`_
 * `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
 
 Documentation

src/Integrals_Bielec/README.rst

@@ -27,192 +27,192 @@ Documentation
 .. Do not edit this section. It was auto-generated from the
 .. NEEDED_MODULES file.
 
-`ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L1>`_
+`ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1>`_
   integral of the AO basis <ik|jl> or (ij|kl)
   i(r1) j(r1) 1/r12 k(r2) l(r2)
 
-`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L491>`_
+`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L489>`_
   Needed to compute Schwartz inequalities
 
-`ao_bielec_integral_schwartz_accel <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L107>`_
+`ao_bielec_integral_schwartz_accel <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L107>`_
   integral of the AO basis <ik|jl> or (ij|kl)
   i(r1) j(r1) 1/r12 k(r2) l(r2)
 
-`ao_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L322>`_
+`ao_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L322>`_
   Map of Atomic integrals
   i(r1) j(r2) 1/r12 k(r1) l(r2)
 
-`ao_l4 <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L279>`_
+`ao_l4 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L279>`_
   Computes the product of l values of i,j,k,and l
 
-`compute_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L290>`_
+`compute_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L290>`_
   Compute AO 1/r12 integrals for all i and fixed j,k,l
 
-`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L654>`_
+`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L652>`_
   ATOMIC PRIMTIVE bielectronic integral between the 4 primitives ::
   primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2)
   primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2)
   primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2)
   primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2)
 
-`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L516>`_
+`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L514>`_
   Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
 
-`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L852>`_
+`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L850>`_
   subroutine that returns the explicit polynom in term of the "t"
   variable of the following polynomw :
   I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q)
 
-`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L773>`_
+`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L771>`_
   recursive function involved in the bielectronic integral
 
-`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L915>`_
+`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L913>`_
   recursive function involved in the bielectronic integral
 
-`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L1035>`_
+`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1033>`_
   recursive function involved in the bielectronic integral
 
-`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L1089>`_
+`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1087>`_
   recursive function involved in the bielectronic integral
 
-`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L949>`_
+`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L947>`_
   recursive function involved in the bielectronic integral
 
-`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L808>`_
+`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L806>`_
   recursive function involved in the bielectronic integral
 
-`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L1151>`_
+`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1149>`_
   recursive function involved in the bielectronic integral
 
-`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L699>`_
+`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L697>`_
   calculate the integral of the polynom ::
   I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q)
   between ( 0 ; 1)
 
-`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L838>`_
+`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L836>`_
   Returns the upper boundary of the degree of the polynomial involved in the
   bielctronic integral :
   Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z)
 
-`gauleg <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/gauss_legendre.irp.f#L29>`_
+`gauleg <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/gauss_legendre.irp.f#L29>`_
   Gauss-Legendre
 
-`gauleg_t2 <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/gauss_legendre.irp.f#L10>`_
+`gauleg_t2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/gauss_legendre.irp.f#L10>`_
   t_w(i,1,k) = w(i)
   t_w(i,2,k) = t(i)
 
-`gauleg_w <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/gauss_legendre.irp.f#L11>`_
+`gauleg_w <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/gauss_legendre.irp.f#L11>`_
   t_w(i,1,k) = w(i)
   t_w(i,2,k) = t(i)
 
-`n_pt_max_integrals_16 <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/gauss_legendre.irp.f#L1>`_
+`n_pt_max_integrals_16 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/gauss_legendre.irp.f#L1>`_
   Aligned n_pt_max_integrals
 
-`ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L6>`_
+`ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L6>`_
   AO integrals
 
-`bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L19>`_
+`bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L19>`_
   Undocumented
 
-`bielec_integrals_index_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L36>`_
+`bielec_integrals_index_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L36>`_
   Undocumented
 
-`clear_ao_map <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L223>`_
+`clear_ao_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L223>`_
   Frees the memory of the AO map
 
-`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L399>`_
+`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L399>`_
   Frees the memory of the MO map
 
-`get_ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L113>`_
+`get_ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L113>`_
   Gets one AO bi-electronic integral from the AO map
 
-`get_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L137>`_
+`get_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L137>`_
   Gets multiple AO bi-electronic integral from the AO map .
   All i are retrieved for j,k,l fixed.
 
-`get_ao_bielec_integrals_non_zero <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L172>`_
+`get_ao_bielec_integrals_non_zero <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L172>`_
   Gets multiple AO bi-electronic integral from the AO map .
   All non-zero i are retrieved for j,k,l fixed.
 
-`get_ao_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L214>`_
+`get_ao_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L214>`_
   Returns the number of elements in the AO map
 
-`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L281>`_
+`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L281>`_
   Returns one integral <ij|kl> in the MO basis
 
-`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L310>`_
+`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L310>`_
   Returns multiple integrals <ij|kl> in the MO basis, all
   i for j,k,l fixed.
 
-`get_mo_bielec_integrals_existing_ik <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L341>`_
+`get_mo_bielec_integrals_existing_ik <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L341>`_
   Returns multiple integrals <ij|kl> in the MO basis, all
   i(1)j(1) 1/r12 k(2)l(2)
   i for j,k,l fixed.
 
-`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L391>`_
+`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L391>`_
   Return the number of elements in the MO map
 
-`insert_into_ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L250>`_
+`insert_into_ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L250>`_
   Create new entry into AO map
 
-`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L265>`_
+`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L265>`_
   Create new entry into MO map, or accumulate in an existing entry
 
-`mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L298>`_
+`mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L298>`_
   Returns one integral <ij|kl> in the MO basis
 
-`mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L237>`_
+`mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L237>`_
   MO integrals
 
-`add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L42>`_
+`add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L42>`_
   Adds integrals to tha MO map according to some bitmask
 
-`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L465>`_
+`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L465>`_
   mo_bielec_integral_jj(i,j) = J_ij
   mo_bielec_integral_jj_exchange(i,j) = K_ij
   mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
 
-`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L467>`_
+`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L467>`_
   mo_bielec_integral_jj(i,j) = J_ij
   mo_bielec_integral_jj_exchange(i,j) = K_ij
   mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
 
-`mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L327>`_
+`mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L327>`_
   mo_bielec_integral_jj_from_ao(i,j) = J_ij
   mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
   mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
 
-`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L466>`_
+`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L466>`_
   mo_bielec_integral_jj(i,j) = J_ij
   mo_bielec_integral_jj_exchange(i,j) = K_ij
   mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
 
-`mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L326>`_
+`mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L326>`_
   mo_bielec_integral_jj_from_ao(i,j) = J_ij
   mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
   mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
 
-`mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L325>`_
+`mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L325>`_
   mo_bielec_integral_jj_from_ao(i,j) = J_ij
   mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
   mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
 
-`mo_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L22>`_
+`mo_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L22>`_
   If True, the map of MO bielectronic integrals is provided
 
-`mo_bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L1>`_
+`mo_bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1>`_
   Computes an unique index for i,j,k,l integrals
 
-`read_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/read_write.irp.f#L1>`_
+`read_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/read_write.irp.f#L1>`_
   One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
 
-`read_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/read_write.irp.f#L2>`_
+`read_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/read_write.irp.f#L2>`_
   One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
 
-`write_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/read_write.irp.f#L3>`_
+`write_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/read_write.irp.f#L3>`_
   One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
 
-`write_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/read_write.irp.f#L4>`_
+`write_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/read_write.irp.f#L4>`_
   One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
 
 

src/Integrals_Bielec/ao_bi_integrals.irp.f

@@ -349,7 +349,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
     integer                        :: load_ao_integrals
     print*,'Reading the AO integrals'
     if (load_ao_integrals(trim(ezfio_filename)//'/work/ao_integrals.bin') == 0) then
-      write(output_bielec_integrals,*) 'AO integrals provided'
+      print*, 'AO integrals provided'
       ao_bielec_integrals_in_map = .True.
       return
     endif
@@ -367,7 +367,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
   PROVIDE progress_bar
   call omp_init_lock(lock)
   lmax = ao_num*(ao_num+1)/2
-  write(output_bielec_integrals,*) 'Providing the AO integrals'
+  print*, 'Providing the AO integrals'
   call wall_time(wall_0)
   call wall_time(wall_1)
   call cpu_time(cpu_1)
@@ -378,7 +378,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
       !$OMP DEFAULT(NONE)                                            &
       !$OMP SHARED (ao_num, jl_pairs, ao_integrals_map,thresh,       &
       !$OMP    cpu_1,wall_1,lock, lmax,n_centers,ao_nucl,            &
-      !$OMP    ao_overlap_abs,ao_overlap,output_bielec_integrals,abort_here,   &
+      !$OMP    ao_overlap_abs,ao_overlap,abort_here,   &
       !$OMP    wall_0,progress_bar,progress_value)
   
   allocate(buffer_i(size_buffer))
@@ -445,7 +445,7 @@ IRP_ENDIF
     if (thread_num == 0) then
       if (wall_2 - wall_0 > 1.d0) then
         wall_0 = wall_2
-        write(output_bielec_integrals,*) 100.*float(kk)/float(lmax), '% in ',  &
+        print*, 100.*float(kk)/float(lmax), '% in ',  &
             wall_2-wall_1, 's', map_mb(ao_integrals_map) ,'MB'
         progress_value = dble(map_mb(ao_integrals_map))
       endif
@@ -462,32 +462,30 @@ IRP_ENDIF
     stop 'Aborting in AO integrals calculation'
   endif
 IRP_IF COARRAY
-  write(output_bielec_integrals,*) 'Communicating the map'
+  print*, 'Communicating the map'
   call communicate_ao_integrals()
 IRP_ENDIF COARRAY
-  write(output_bielec_integrals,*) 'Sorting the map'
+  print*, 'Sorting the map'
   call map_sort(ao_integrals_map)
   call cpu_time(cpu_2)
   call wall_time(wall_2)
   integer(map_size_kind)         :: get_ao_map_size, ao_map_size
   ao_map_size = get_ao_map_size()
   
-  write(output_bielec_integrals,*) 'AO integrals provided:'
-  write(output_bielec_integrals,*) ' Size of AO map :         ', map_mb(ao_integrals_map) ,'MB'
-  write(output_bielec_integrals,*) ' Number of AO integrals :', ao_map_size
-  write(output_bielec_integrals,*) ' cpu  time :',cpu_2 - cpu_1, 's'
-  write(output_bielec_integrals,*) ' wall time :',wall_2 - wall_1, 's  ( x ', (cpu_2-cpu_1)/(wall_2-wall_1+tiny(1.d0)), ' )'
+  print*, 'AO integrals provided:'
+  print*, ' Size of AO map :         ', map_mb(ao_integrals_map) ,'MB'
+  print*, ' Number of AO integrals :', ao_map_size
+  print*, ' cpu  time :',cpu_2 - cpu_1, 's'
+  print*, ' wall time :',wall_2 - wall_1, 's  ( x ', (cpu_2-cpu_1)/(wall_2-wall_1+tiny(1.d0)), ' )'
   
   ao_bielec_integrals_in_map = .True.
   if (write_ao_integrals) then
     call dump_ao_integrals(trim(ezfio_filename)//'/work/ao_integrals.bin')
-    call ezfio_set_bielec_integrals_disk_access_ao_integrals(.True.)
+    call ezfio_set_integrals_bielec_disk_access_ao_integrals(.True.)
   endif
   
 END_PROVIDER
-
-
-
+ 
 BEGIN_PROVIDER [ double precision, ao_bielec_integral_schwartz,(ao_num,ao_num)  ]
   implicit none
   BEGIN_DOC

src/Integrals_Bielec/map_integrals.irp.f

@@ -13,7 +13,7 @@ BEGIN_PROVIDER [ type(map_type), ao_integrals_map ]
   call bielec_integrals_index(ao_num,ao_num,ao_num,ao_num,key_max)
   sze = key_max
   call map_init(ao_integrals_map,sze)
-  write(output_bielec_integrals,*)  'AO map initialized'
+  print*,  'AO map initialized'
 END_PROVIDER
 
 subroutine bielec_integrals_index(i,j,k,l,i1)
@@ -244,7 +244,7 @@ BEGIN_PROVIDER [ type(map_type), mo_integrals_map ]
   call bielec_integrals_index(mo_tot_num,mo_tot_num,mo_tot_num,mo_tot_num,key_max)
   sze = key_max
   call map_init(mo_integrals_map,sze)
-  write(output_bielec_integrals,*) 'MO map initialized'
+  print*, 'MO map initialized'
 END_PROVIDER
 
 subroutine insert_into_ao_integrals_map(n_integrals,                 &

src/Integrals_Bielec/mo_bi_integrals.irp.f

@@ -31,7 +31,7 @@ BEGIN_PROVIDER [ logical, mo_bielec_integrals_in_map ]
     integer                        :: load_mo_integrals
     print*,'Reading the MO integrals'
     if (load_mo_integrals(trim(ezfio_filename)//'/work/mo_integrals.bin') == 0) then
-      write(output_bielec_integrals,*) 'MO integrals provided'
+      print*, 'MO integrals provided'
       return
     endif
   endif
@@ -84,8 +84,8 @@ subroutine add_integrals_to_map(mask_ijkl)
   call bitstring_to_list( mask_ijkl(1,4), list_ijkl(1,4), n_l, N_int )
   
   size_buffer = min(ao_num*ao_num*ao_num,16000000)
-  write(output_bielec_integrals,*) 'Providing the molecular integrals '
-  write(output_bielec_integrals,*) 'Buffers : ', 8.*(mo_tot_num_align*(n_j)*(n_k+1) + mo_tot_num_align +&
+  print*, 'Providing the molecular integrals '
+  print*, 'Buffers : ', 8.*(mo_tot_num_align*(n_j)*(n_k+1) + mo_tot_num_align +&
       ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core'
   
   call wall_time(wall_1)
@@ -99,7 +99,7 @@ subroutine add_integrals_to_map(mask_ijkl)
       !$OMP  wall_0,thread_num)   &
       !$OMP  DEFAULT(NONE)                                           &
       !$OMP  SHARED(size_buffer,ao_num,mo_tot_num,n_i,n_j,n_k,n_l,mo_tot_num_align,&
-      !$OMP  mo_coef_transp,output_bielec_integrals,                           &
+      !$OMP  mo_coef_transp,                                         &
       !$OMP  mo_coef_transp_is_built, list_ijkl,                     &
       !$OMP  mo_coef_is_built, wall_1, abort_here,                   &
       !$OMP  mo_coef,mo_integrals_threshold,ao_integrals_map,mo_integrals_map,progress_bar,progress_value)
@@ -272,7 +272,7 @@ IRP_ENDIF
     if (thread_num == 0) then
       if (wall_2 - wall_0 > 1.d0) then
         wall_0 = wall_2
-        write(output_bielec_integrals,*) 100.*float(l1)/float(ao_num), '% in ',  &
+        print*, 100.*float(l1)/float(ao_num), '% in ',  &
             wall_2-wall_1, 's', map_mb(mo_integrals_map) ,'MB'
         progress_value = dble(map_mb(mo_integrals_map))
 
@@ -291,7 +291,7 @@ IRP_ENDIF
     stop 'Aborting in MO integrals calculation'
   endif
 IRP_IF COARRAY
-  write(output_bielec_integrals,*) 'Communicating the map'
+  print*, 'Communicating the map'
   call communicate_mo_integrals()
 IRP_ENDIF
   call map_unique(mo_integrals_map)
@@ -304,15 +304,15 @@ IRP_ENDIF
   deallocate(list_ijkl)
   
   
-  write(output_bielec_integrals,*)'Molecular integrals provided:'
-  write(output_bielec_integrals,*)' Size of MO map           ', map_mb(mo_integrals_map) ,'MB'
-  write(output_bielec_integrals,*)' Number of MO integrals: ',  mo_map_size
-  write(output_bielec_integrals,*)' cpu  time :',cpu_2 - cpu_1, 's'
-  write(output_bielec_integrals,*)' wall time :',wall_2 - wall_1, 's  ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')'
+  print*,'Molecular integrals provided:'
+  print*,' Size of MO map           ', map_mb(mo_integrals_map) ,'MB'
+  print*,' Number of MO integrals: ',  mo_map_size
+  print*,' cpu  time :',cpu_2 - cpu_1, 's'
+  print*,' wall time :',wall_2 - wall_1, 's  ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')'
   
   if (write_mo_integrals) then
     call dump_mo_integrals(trim(ezfio_filename)//'/work/mo_integrals.bin')
-    call ezfio_set_bielec_integrals_disk_access_mo_integrals(.True.)
+    call ezfio_set_integrals_bielec_disk_access_mo_integrals(.True.)
   endif
   
   

src/NEEDED_MODULES

@@ -1 +1 @@
-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 Integrals_Monoelec MOs MP2 MRCC Nuclei Pseudo Selectors_full Utils
+AOs Integrals_Bielec 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 Integrals_Monoelec MOs MP2 MRCC Nuclei Pseudo Selectors_full Utils