Save Mono integrals to disk

plugins/Full_CI/README.rst

@@ -107,6 +107,10 @@ h_apply_fci_pt2
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
 
 
+h_apply_fci_pt2_collector
+  Collects results from the selection in an array of generators
+
+
 h_apply_fci_pt2_diexc
   Undocumented
 
@@ -127,6 +131,19 @@ h_apply_fci_pt2_monoexc
   Assume N_int is already provided.
 
 
+h_apply_fci_pt2_slave
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+h_apply_fci_pt2_slave_inproc
+  Computes a buffer using threads
+
+
+h_apply_fci_pt2_slave_tcp
+  Computes a buffer over the network
+
+
 h_apply_pt2_mono_delta_rho
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
@@ -227,6 +244,18 @@ h_apply_select_mono_di_delta_rho_monoexc
   Assume N_int is already provided.
 
 
+`micro_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/micro_pt2.irp.f#L1>`_
+  Helper program to compute the PT2 in distributed mode.
+
+
+`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/micro_pt2.irp.f#L15>`_
+  Undocumented
+
+
+`run_wf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/micro_pt2.irp.f#L19>`_
+  Undocumented
+
+
 `var_pt2_ratio_run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/var_pt2_ratio.irp.f#L1>`_
   Undocumented
 

src/Ezfio_files/ezfio.irp.f

@@ -31,3 +31,12 @@ BEGIN_PROVIDER [ character*(128), ezfio_filename ]
 
 END_PROVIDER
 
+BEGIN_PROVIDER [ character*(128), ezfio_work_dir ]
+ implicit none
+ BEGIN_DOC
+ ! EZFIO/work/
+ END_DOC
+ call ezfio_set_work_empty(.False.)
+ ezfio_work_dir = trim(ezfio_filename)//'/work/'
+END_PROVIDER
+

src/Integrals_Bielec/README.rst

@@ -9,6 +9,12 @@ Here, all bi-electronic integrals (:math:`1/r_{12}`) are computed. As they have
 MO integral, use ``get_mo_bielec_integral(i,j,k,l,mo_integrals_map)`` or
 ``mo_bielec_integral(i,j,k,l)``.
 
+The conventions are:
+
+* For AO integrals : (ik|jl) = (11|22)
+* For MO integrals : <ij|kl> = <12|12>
+
+
 
 Needed Modules
 ==============
@@ -48,37 +54,41 @@ Documentation
   i(r1) j(r1) 1/r12 k(r2) l(r2)
 
 
-`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L442>`_
+`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L412>`_
   Needed to compute Schwartz inequalities
 
 
-`ao_bielec_integral_schwartz_accel <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/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#L106>`_
   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/Integrals_Bielec/ao_bi_integrals.irp.f#L330>`_
+`ao_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L328>`_
   Map of Atomic integrals
   i(r1) j(r2) 1/r12 k(r1) l(r2)
 
 
-`ao_bielec_integrals_in_map_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L57>`_
+`ao_bielec_integrals_in_map_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L181>`_
   Collects results from the AO integral calculation
 
 
-`ao_bielec_integrals_in_map_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L1>`_
+`ao_bielec_integrals_in_map_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L72>`_
   Computes a buffer of integrals
 
 
+`ao_bielec_integrals_in_map_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L11>`_
+  Computes a buffer of integrals. i is the ID of the current thread.
+
+
+`ao_bielec_integrals_in_map_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L1>`_
+  Computes a buffer of integrals. i is the ID of the current thread.
+
+
 `ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L6>`_
   AO integrals
 
 
-`ao_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L46>`_
+`ao_l4 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L278>`_
-  If |<pq|rs>| < ao_integrals_threshold then <pq|rs> is zero
-
-
-`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
 
 
@@ -98,39 +108,27 @@ Documentation
   Frees the memory of the AO map
 
 
-`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L508>`_
+`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L490>`_
   Frees the memory of the MO map
 
 
-`compute_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/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#L289>`_
   Compute AO 1/r12 integrals for all i and fixed j,k,l
 
 
-`compute_ao_integrals_jl <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1202>`_
+`compute_ao_integrals_jl <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1172>`_
   Parallel client for AO integrals
 
 
-`disk_access_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L28>`_
+`dump_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_561#L3>`_
-  Read/Write AO integrals from/to disk [ Write | Read | None ]
-
-
-`disk_access_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L68>`_
-  Read/Write MO integrals from/to disk [ Write | Read | None ]
-
-
-`do_direct_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L6>`_
-  Compute integrals on the fly
-
-
-`dump_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_562#L3>`_
   Save to disk the $ao integrals
 
 
-`dump_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_562#L137>`_
+`dump_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_561#L137>`_
   Save to disk the $ao integrals
 
 
-`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L605>`_
+`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L575>`_
   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)
@@ -152,7 +150,7 @@ Documentation
   t_w(i,2,k) = t(i)
 
 
-`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L467>`_
+`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L437>`_
   Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
 
 
@@ -174,126 +172,126 @@ Documentation
   Returns the number of elements in the AO map
 
 
-`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L280>`_
+`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L279>`_
   Returns one integral <ij|kl> in the MO basis
 
 
-`get_mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L298>`_
+`get_mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L297>`_
   Returns one integral <ij|kl> in the MO basis
 
 
-`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L333>`_
+`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L332>`_
   Returns multiple integrals <ij|kl> in the MO basis, all
   i for j,k,l fixed.
 
 
-`get_mo_bielec_integrals_ij <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L364>`_
+`get_mo_bielec_integrals_ij <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L363>`_
   Returns multiple integrals <ij|kl> in the MO basis, all
   i(1)j(2) 1/r12 k(1)l(2)
   i, j for k,l fixed.
 
 
-`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L418>`_
+`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L417>`_
   Return the number of elements in the MO map
 
 
-`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L819>`_
+`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L789>`_
   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/Integrals_Bielec/ao_bi_integrals.irp.f#L738>`_
+`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L708>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L882>`_
+`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L852>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1002>`_
+`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L972>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1056>`_
+`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1026>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L916>`_
+`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L886>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L774>`_
+`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L744>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1118>`_
+`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1088>`_
   recursive function involved in the bielectronic integral
 
 
-`insert_into_ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/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#L249>`_
   Create new entry into AO map
 
 
-`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L264>`_
+`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L263>`_
   Create new entry into MO map, or accumulate in an existing entry
 
 
-`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L662>`_
+`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L632>`_
   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)
 
 
-`load_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_562#L89>`_
+`load_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_561#L89>`_
   Read from disk the $ao integrals
 
 
-`load_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_562#L223>`_
+`load_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_561#L223>`_
   Read from disk the $ao integrals
 
 
-`mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L321>`_
+`mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L320>`_
   Returns one integral <ij|kl> in the MO basis
 
 
-`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L464>`_
+`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L446>`_
   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/Integrals_Bielec/mo_bi_integrals.irp.f#L466>`_
+`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L448>`_
   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/Integrals_Bielec/mo_bi_integrals.irp.f#L326>`_
+`mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L314>`_
   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/Integrals_Bielec/mo_bi_integrals.irp.f#L465>`_
+`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L447>`_
   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/Integrals_Bielec/mo_bi_integrals.irp.f#L325>`_
+`mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L313>`_
   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/Integrals_Bielec/mo_bi_integrals.irp.f#L324>`_
+`mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L312>`_
   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_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L491>`_
+`mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L473>`_
   Needed to compute Schwartz inequalities
 
 
@@ -305,24 +303,36 @@ Documentation
   Computes an unique index for i,j,k,l integrals
 
 
-`mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L237>`_
+`mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L236>`_
   MO integrals
 
 
-`mo_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L86>`_
-  If |<ij|kl>| < ao_integrals_threshold then <pq|rs> is zero
-
-
 `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
 
 
-`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L805>`_
+`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L775>`_
   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)
 
 
+`provide_all_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L502>`_
+  Undocumented
+
+
+`pull_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L125>`_
+  How the collector pulls the computed integrals
+
+
+`push_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L21>`_
+  Push integrals in the push socket
+
+
+`qp_ao_ints <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/qp_ao_ints.irp.f#L1>`_
+  Increments a running calculation to compute AO integrals
+
+
 `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
 

src/Integrals_Monoelec/EZFIO.cfg

@@ -0,0 +1,12 @@
+[disk_access_mo_one_integrals]
+type: Disk_access
+doc: Read/Write MO one-electron integrals from/to disk [ Write | Read | None ] 
+interface: ezfio,provider,ocaml
+default: None
+
+[disk_access_ao_one_integrals]
+type: Disk_access
+doc: Read/Write AO one-electron integrals from/to disk [ Write | Read | None ] 
+interface: ezfio,provider,ocaml
+default: None
+

src/Integrals_Monoelec/README.rst

@@ -111,11 +111,11 @@ Documentation
   Pseudo-potential
 
 
-`ao_pseudo_integral_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L13>`_
+`ao_pseudo_integral_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L17>`_
   Local pseudo-potential
 
 
-`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L120>`_
+`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L115>`_
   Local pseudo-potential
 
 
@@ -141,23 +141,31 @@ Documentation
   Undocumented
 
 
+`disk_access_ao_one_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/ezfio_interface.irp.f#L25>`_
+  Read/Write AO one-electron integrals from/to disk [ Write | Read | None ]
+
+
+`disk_access_mo_one_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/ezfio_interface.irp.f#L6>`_
+  Read/Write MO one-electron integrals from/to disk [ Write | Read | None ]
+
+
 `do_print <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/check_orthonormality.irp.f#L11>`_
   Undocumented
 
 
-`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L218>`_
+`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L217>`_
   Undocumented
 
 
-`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L346>`_
+`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L345>`_
   Undocumented
 
 
-`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L417>`_
+`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L416>`_
   Undocumented
 
 
-`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L488>`_
+`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L487>`_
   Undocumented
 
 
@@ -237,7 +245,7 @@ Documentation
   array of the integrals of MO_i * z^2 MO_j
 
 
-`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L139>`_
+`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L137>`_
   Undocumented
 
 
@@ -269,26 +277,74 @@ Documentation
   Undocumented
 
 
+`pseudo_dz_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L216>`_
+  Transposed arrays for pseudopotentials
+
+
+`pseudo_dz_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L234>`_
+  Transposed arrays for pseudopotentials
+
+
+`pseudo_n_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L215>`_
+  Transposed arrays for pseudopotentials
+
+
+`pseudo_n_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L233>`_
+  Transposed arrays for pseudopotentials
+
+
+`pseudo_v_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L214>`_
+  Transposed arrays for pseudopotentials
+
+
+`pseudo_v_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L232>`_
+  Transposed arrays for pseudopotentials
+
+
+`read_ao_one_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/read_write.irp.f#L1>`_
+  One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
+
+
+`read_mo_one_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/read_write.irp.f#L2>`_
+  One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
+
+
+`read_one_e_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/read_write.irp.f#L67>`_
+  Read the 1-electron integrals into in A(m,n) from file 'filename'
+
+
 `save_ortho_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/save_ortho_mos.irp.f#L1>`_
   Undocumented
 
 
-`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L469>`_
+`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L468>`_
   Undocumented
 
 
-`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L533>`_
+`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L532>`_
   Undocumented
 
 
-`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L517>`_
+`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L516>`_
   Undocumented
 
 
-`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L546>`_
+`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L545>`_
   Undocumented
 
 
-`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L562>`_
+`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L561>`_
   Undocumented
 
+
+`write_ao_one_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/read_write.irp.f#L3>`_
+  One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
+
+
+`write_mo_one_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/read_write.irp.f#L4>`_
+  One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
+
+
+`write_one_e_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/read_write.irp.f#L49>`_
+  Write the 1-electron integrals stored in A(m,n) into file 'filename'
+

src/Integrals_Monoelec/kin_ao_ints.irp.f

@@ -130,6 +130,11 @@ BEGIN_PROVIDER [double precision, ao_kinetic_integral, (ao_num_align,ao_num)]
   END_DOC
   integer                        :: i,j,k,l
   
+  if (read_ao_one_integrals) then
+    call read_one_e_integrals('ao_kinetic_integral', ao_kinetic_integral,&
+       size(ao_kinetic_integral,1), size(ao_kinetic_integral,2))
+    print *,  'AO kinetic integrals read from disk'
+  else
     !$OMP PARALLEL DO DEFAULT(NONE) &
     !$OMP  PRIVATE(i,j) &
     !$OMP  SHARED(ao_num, ao_num_align, ao_kinetic_integral,ao_deriv2_x,ao_deriv2_y,ao_deriv2_z)
@@ -144,5 +149,11 @@ BEGIN_PROVIDER [double precision, ao_kinetic_integral, (ao_num_align,ao_num)]
       enddo
     enddo
     !$OMP END PARALLEL DO
+  endif
+  if (write_ao_one_integrals) then
+    call write_one_e_integrals('ao_kinetic_integral', ao_kinetic_integral,&
+       size(ao_kinetic_integral,1), size(ao_kinetic_integral,2))
+    print *,  'AO kinetic integrals written to disk'
+  endif
 END_PROVIDER
 

src/Integrals_Monoelec/kin_mo_ints.irp.f

@@ -1,25 +1,26 @@
 BEGIN_PROVIDER [double precision, mo_kinetic_integral, (mo_tot_num_align,mo_tot_num)]
   implicit none
- integer :: i1,j1,i,j
+  BEGIN_DOC
- double precision :: c_i1
+  !  Kinetic energy integrals in the MO basis
+  END_DOC
+
+  if (read_mo_one_integrals) then
+    call read_one_e_integrals('mo_kinetic_integral', mo_kinetic_integral,&
+        size(mo_kinetic_integral,1), size(mo_kinetic_integral,2))
+    print *,  'MO kinetic integrals read from disk'
+  else
+    call ao_to_mo(                                                   &
+        ao_kinetic_integral,                                         &
+        size(ao_kinetic_integral,1),                                 &
+        mo_kinetic_integral,                                         &
+        size(mo_kinetic_integral,1),                                 &
+        )
+  endif
+  if (write_mo_one_integrals) then
+    call write_one_e_integrals('mo_kinetic_integral', mo_kinetic_integral,&
+        size(mo_kinetic_integral,1), size(mo_kinetic_integral,2))
+    print *,  'MO kinetic integrals written to disk'
+  endif
 
- mo_kinetic_integral = 0.d0
- !$OMP PARALLEL DO DEFAULT(none) &
- !$OMP PRIVATE(i,j,i1,j1,c_i1) &
- !$OMP SHARED(mo_tot_num,ao_num,mo_coef,ao_Kinetic_integral, &
- !$OMP   mo_kinetic_integral)
- do i = 1,mo_tot_num
-   do j = 1,mo_tot_num
-    do i1 = 1,ao_num
-     c_i1 = mo_coef(i1,i)
-     !DIR$ VECTOR ALIGNED
-     do j1 = 1,ao_num
-       mo_kinetic_integral(j,i) = mo_kinetic_integral(j,i) + c_i1*mo_coef(j1,j) *&
-                                  ao_Kinetic_integral(j1,i1)
-     enddo
-    enddo
-   enddo
- enddo
- !$OMP END PARALLEL DO
 END_PROVIDER
 

src/Integrals_Monoelec/mo_mono_ints.irp.f

@@ -2,13 +2,14 @@ BEGIN_PROVIDER [ double precision, mo_mono_elec_integral,(mo_tot_num_align,mo_to
   implicit none
   integer                        :: i,j,n,l
   BEGIN_DOC
- ! array of the mono electronic hamiltonian on the MOs basis
+  ! array of the mono electronic hamiltonian on the MOs basis :
- ! : sum of the kinetic and nuclear electronic potential 
+  ! sum of the kinetic and nuclear electronic potential
   END_DOC
   print*,'Providing the mono electronic integrals'
   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_pseudo_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/Integrals_Monoelec/pot_ao_ints.irp.f

@@ -10,6 +10,12 @@
    integer                        :: i,j,k,l,n_pt_in,m
    double precision               :: overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
    
+   if (read_ao_one_integrals) then
+     call read_one_e_integrals('ao_ne_integral', ao_nucl_elec_integral, &
+         size(ao_nucl_elec_integral,1), size(ao_nucl_elec_integral,2))
+     print *,  'AO N-e integrals read from disk'
+   else
+     
      ao_nucl_elec_integral = 0.d0
      
      !        _
@@ -66,6 +72,13 @@
      
      !$OMP END DO
      !$OMP END PARALLEL
+   endif
+   if (write_ao_one_integrals) then
+     call write_one_e_integrals('ao_ne_integral', ao_nucl_elec_integral, &
+         size(ao_nucl_elec_integral,1), size(ao_nucl_elec_integral,2))
+     print *,  'AO N-e integrals written to disk'
+   endif
+   
    
 END_PROVIDER
 

src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f

@@ -1,8 +1,15 @@
 BEGIN_PROVIDER [ double precision, ao_pseudo_integral, (ao_num_align,ao_num)]
   implicit none
   BEGIN_DOC
-! Pseudo-potential
+  ! Pseudo-potential integrals
   END_DOC
+  
+  if (read_ao_one_integrals) then
+    call read_one_e_integrals('ao_pseudo_integral', ao_pseudo_integral,&
+        size(ao_pseudo_integral,1), size(ao_pseudo_integral,2))
+    print *,  'AO pseudopotential integrals read from disk'
+  else
+    
     ao_pseudo_integral = 0.d0
     if (do_pseudo) then
       if (pseudo_klocmax > 0) then
@@ -12,6 +19,14 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral, (ao_num_align,ao_num)]
         ao_pseudo_integral += ao_pseudo_integral_non_local
       endif
     endif
+  endif
+  
+  if (write_ao_one_integrals) then
+    call write_one_e_integrals('ao_pseudo_integral', ao_pseudo_integral,&
+        size(ao_pseudo_integral,1), size(ao_pseudo_integral,2))
+    print *,  'AO pseudopotential integrals written to disk'
+  endif
+  
 END_PROVIDER
 
 BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_num)]

src/Integrals_Monoelec/pot_mo_ints.irp.f

@@ -6,24 +6,24 @@ BEGIN_PROVIDER [double precision, mo_nucl_elec_integral, (mo_tot_num_align,mo_to
 ! interaction nuclear electron on the MO basis
  END_DOC
 
- mo_nucl_elec_integral = 0.d0
+  if (read_mo_one_integrals) then
- !$OMP PARALLEL DO DEFAULT(none) &
+    call read_one_e_integrals('mo_ne_integral', mo_nucl_elec_integral,      &
- !$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
+        size(mo_nucl_elec_integral,1), size(mo_nucl_elec_integral,2))
- !$OMP SHARED(mo_tot_num,ao_num,mo_coef, &
+    print *,  'MO N-e integrals read from disk'
- !$OMP   mo_nucl_elec_integral, ao_nucl_elec_integral)
+  else
- do i = 1, mo_tot_num
+    call ao_to_mo(                                                   &
-   do j = 1, mo_tot_num
+        ao_nucl_elec_integral,                                       &
-    do i1 = 1,ao_num
+        size(ao_nucl_elec_integral,1),                               &
-     c_i1 = mo_coef(i1,i)
+        mo_nucl_elec_integral,                                       &
-     do j1 = 1,ao_num
+        size(mo_nucl_elec_integral,1),                               &
-       c_j1 = c_i1*mo_coef(j1,j)
+        )
-       mo_nucl_elec_integral(j,i) = mo_nucl_elec_integral(j,i) + &
+  endif
-                             c_j1 * ao_nucl_elec_integral(j1,i1)
+  if (write_mo_one_integrals) then
-     enddo
+    call write_one_e_integrals('mo_ne_integral', mo_nucl_elec_integral, &
-    enddo
+        size(mo_nucl_elec_integral,1), size(mo_nucl_elec_integral,2))
-   enddo
+    print *,  'MO N-e integrals written to disk'
- enddo
+  endif
- !$OMP END PARALLEL DO
+
 END_PROVIDER
 
 
@@ -38,23 +38,12 @@ BEGIN_PROVIDER [double precision, mo_nucl_elec_integral_per_atom, (mo_tot_num_al
 
  mo_nucl_elec_integral_per_atom = 0.d0
  do k = 1, nucl_num 
- !$OMP PARALLEL DO DEFAULT(none) &
+   call ao_to_mo(                                                    &
- !$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
+       ao_nucl_elec_integral_per_atom(1,1,k),                        &
- !$OMP SHARED(mo_tot_num,ao_num,mo_coef, &
+       size(ao_nucl_elec_integral_per_atom,1),                       &
- !$OMP   mo_nucl_elec_integral_per_atom, ao_nucl_elec_integral_per_atom,k)
+       mo_nucl_elec_integral_per_atom(1,1,k),                        &
-  do i = 1, mo_tot_num
+       size(mo_nucl_elec_integral_per_atom,1),                       &
-    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_nucl_elec_integral_per_atom(j,i,k) = mo_nucl_elec_integral_per_atom(j,i,k) + &
-                                            c_j1 * ao_nucl_elec_integral_per_atom(j1,i1,k)
-      enddo
-     enddo
-    enddo
-  enddo
- !$OMP END PARALLEL DO
  enddo
 END_PROVIDER
 

src/Integrals_Monoelec/pot_mo_pseudo_ints.irp.f

@@ -1,33 +1,27 @@
 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 (read_mo_one_integrals) then
-
+    call read_one_e_integrals('mo_pseudo_integral', mo_pseudo_integral,&
-  if (.not.do_pseudo) then
+        size(mo_pseudo_integral,1), size(mo_pseudo_integral,2))
-    return
+    print *,  'MO pseudopotential integrals read from disk'
+  else
+    call ao_to_mo(                                                   &
+        ao_pseudo_integral,                                         &
+        size(ao_pseudo_integral,1),                                 &
+        mo_pseudo_integral,                                         &
+        size(mo_pseudo_integral,1),                                 &
+        )
   endif
-  !$OMP PARALLEL DO DEFAULT(none)                                    &
+  if (write_mo_one_integrals) then
-      !$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1)                             &
+    call write_one_e_integrals('mo_pseudo_integral', mo_pseudo_integral,&
-      !$OMP SHARED(mo_tot_num,ao_num,mo_coef,                        &
+        size(mo_pseudo_integral,1), size(mo_pseudo_integral,2))
-      !$OMP   mo_pseudo_integral, ao_pseudo_integral)
+    print *,  'MO pseudopotential integrals written to disk'
-  do i = 1, mo_tot_num
+  endif
-    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/Integrals_Monoelec/read_write.irp.f

@@ -0,0 +1,84 @@
+ BEGIN_PROVIDER [ logical, read_ao_one_integrals ]
+&BEGIN_PROVIDER [ logical, read_mo_one_integrals ]
+&BEGIN_PROVIDER [ logical, write_ao_one_integrals ]
+&BEGIN_PROVIDER [ logical, write_mo_one_integrals ]
+   
+   BEGIN_DOC
+   ! One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
+   END_DOC
+   implicit none
+   
+   if (disk_access_ao_one_integrals.EQ.'Read') then
+     read_ao_one_integrals =  .True.
+     write_ao_one_integrals = .False.
+     
+   else if  (disk_access_ao_one_integrals.EQ.'Write') then
+     read_ao_one_integrals = .False.
+     write_ao_one_integrals =  .True.
+     
+   else if (disk_access_ao_one_integrals.EQ.'None') then
+     read_ao_one_integrals = .False.
+     write_ao_one_integrals = .False.
+     
+   else
+     print *, 'bielec_integrals/disk_access_ao_integrals has a wrong type'
+     stop 1
+     
+   endif
+   
+   if (disk_access_mo_one_integrals.EQ.'Read') then
+     read_mo_one_integrals =  .True.
+     write_mo_one_integrals = .False.
+     
+   else if  (disk_access_mo_one_integrals.EQ.'Write') then
+     read_mo_one_integrals = .False.
+     write_mo_one_integrals =  .True.
+     
+   else if (disk_access_mo_one_integrals.EQ.'None') then
+     read_mo_one_integrals = .False.
+     write_mo_one_integrals = .False.
+     
+   else
+     print *, 'bielec_integrals/disk_access_mo_integrals has a wrong type'
+     stop 1
+     
+   endif
+   
+END_PROVIDER
+
+subroutine write_one_e_integrals(filename, A, m, n)
+  implicit none
+  BEGIN_DOC
+! Write the 1-electron integrals stored in A(m,n) into file 'filename'
+  END_DOC
+  character(len=*), intent(in)   :: filename
+  integer, intent(in)            :: m,n
+  double precision, intent(in)   :: A(m,n)
+
+  integer                        :: iunit
+  integer, external              :: getUnitAndOpen
+  character*(256)                :: f
+
+  iunit = getUnitAndOpen( trim(ezfio_work_dir)//trim(filename), 'W' )
+  write(iunit) A
+  close(iunit)
+end
+
+subroutine read_one_e_integrals(filename, A, m, n)
+  implicit none
+  BEGIN_DOC
+! Read the 1-electron integrals into in A(m,n) from file 'filename'
+  END_DOC
+  character(len=*), intent(in)   :: filename
+  integer, intent(in)            :: m,n
+  double precision, intent(out)  :: A(m,n)
+
+  integer                        :: iunit
+  integer, external              :: getUnitAndOpen
+  character*(256)                :: f
+
+  iunit = getUnitAndOpen( trim(ezfio_work_dir)//trim(filename), 'R' )
+  read(iunit) A
+  close(iunit)
+end
+

src/Integrals_Monoelec/spread_dipole_mo.irp.f

@@ -7,30 +7,26 @@
  ! array of the integrals of MO_i * z MO_j
  END_DOC
  implicit none
- integer :: i1,j1,i,j
- double precision :: c_i1,c_j1
 
- mo_dipole_x = 0.d0
+  call ao_to_mo(                                                     &
- mo_dipole_y = 0.d0
+      ao_dipole_x,                                                   &
- mo_dipole_z = 0.d0
+      size(ao_dipole_x,1),                                           &
- !$OMP PARALLEL DO DEFAULT(none) &
+      mo_dipole_x,                                                   &
- !$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
+      size(mo_dipole_x,1),                                           &
- !$OMP SHARED(mo_tot_num,ao_num,mo_coef, &
+      )
- !$OMP   mo_dipole_x,mo_dipole_y,mo_dipole_z,ao_dipole_x,ao_dipole_y,ao_dipole_z)
+  call ao_to_mo(                                                     &
- do i = 1, mo_tot_num
+      ao_dipole_y,                                                   &
-   do j = 1, mo_tot_num
+      size(ao_dipole_y,1),                                           &
-    do i1 = 1,ao_num
+      mo_dipole_y,                                                   &
-     c_i1 = mo_coef(i1,i)
+      size(mo_dipole_y,1),                                           &
-     do j1 = 1,ao_num
+      )
-       c_j1 = c_i1*mo_coef(j1,j)
+  call ao_to_mo(                                                     &
-       mo_dipole_x(j,i) = mo_dipole_x(j,i) + c_j1 * ao_dipole_x(j1,i1)
+      ao_dipole_z,                                                   &
-       mo_dipole_y(j,i) = mo_dipole_y(j,i) + c_j1 * ao_dipole_y(j1,i1)
+      size(ao_dipole_z,1),                                           &
-       mo_dipole_z(j,i) = mo_dipole_z(j,i) + c_j1 * ao_dipole_z(j1,i1)
+      mo_dipole_z,                                                   &
-     enddo
+      size(mo_dipole_z,1),                                           &
-    enddo
+      )
-   enddo
+
- enddo
- !$OMP END PARALLEL DO
 END_PROVIDER
 
  BEGIN_PROVIDER [double precision, mo_spread_x , (mo_tot_num_align,mo_tot_num)]
@@ -42,60 +38,23 @@ END_PROVIDER
  ! array of the integrals of MO_i * z^2 MO_j
  END_DOC
  implicit none
- integer :: i1,j1,i,j
+  call ao_to_mo(                                                     &
- double precision :: c_i1,c_j1
+      ao_spread_x,                                                   &
-
+      size(ao_spread_x,1),                                           &
- mo_nucl_elec_integral = 0.d0
+      mo_spread_x,                                                   &
- !$OMP PARALLEL DO DEFAULT(none) &
+      size(mo_spread_x,1),                                           &
- !$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
+      )
- !$OMP SHARED(mo_tot_num,ao_num,mo_coef, &
+  call ao_to_mo(                                                     &
- !$OMP   mo_spread_x,mo_spread_y,mo_spread_z,ao_spread_x,ao_spread_y,ao_spread_z)
+      ao_spread_y,                                                   &
- do i = 1, mo_tot_num
+      size(ao_spread_y,1),                                           &
-   do j = 1, mo_tot_num
+      mo_spread_y,                                                   &
-    do i1 = 1,ao_num
+      size(mo_spread_y,1),                                           &
-     c_i1 = mo_coef(i1,i)
+      )
-     do j1 = 1,ao_num
+  call ao_to_mo(                                                     &
-       c_j1 = c_i1*mo_coef(j1,j)
+      ao_spread_z,                                                   &
-       mo_spread_x(j,i) = mo_spread_x(j,i) + c_j1 * ao_spread_x(j1,i1)
+      size(ao_spread_z,1),                                           &
-       mo_spread_y(j,i) = mo_spread_y(j,i) + c_j1 * ao_spread_y(j1,i1)
+      mo_spread_z,                                                   &
-       mo_spread_z(j,i) = mo_spread_z(j,i) + c_j1 * ao_spread_z(j1,i1)
+      size(mo_spread_z,1),                                           &
-     enddo
+      )
-    enddo
-   enddo
- enddo
- !$OMP END PARALLEL DO
-END_PROVIDER
-
- BEGIN_PROVIDER [double precision, mo_deriv_1_x , (mo_tot_num_align,mo_tot_num)]
-&BEGIN_PROVIDER [double precision, mo_deriv_1_y , (mo_tot_num_align,mo_tot_num)]
-&BEGIN_PROVIDER [double precision, mo_deriv_1_z , (mo_tot_num_align,mo_tot_num)]
- BEGIN_DOC
- ! array of the integrals of MO_i * d/dx  MO_j
- ! array of the integrals of MO_i * d/dy  MO_j
- ! array of the integrals of MO_i * d/dz  MO_j
- END_DOC
- implicit none
- integer :: i1,j1,i,j
- double precision :: c_i1,c_j1
-
- mo_nucl_elec_integral = 0.d0
- !$OMP PARALLEL DO DEFAULT(none) &
- !$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
- !$OMP SHARED(mo_tot_num,ao_num,mo_coef, &
- !$OMP   mo_deriv_1_x,mo_deriv_1_y,mo_deriv_1_z,ao_spread_x,ao_spread_y,ao_spread_z)
- do i = 1, mo_tot_num
-   do j = 1, mo_tot_num
-    do i1 = 1,ao_num
-     c_i1 = mo_coef(i1,i)
-     do j1 = 1,ao_num
-       c_j1 = c_i1*mo_coef(j1,j)
-       mo_deriv_1_x(j,i) = mo_deriv_1_x(j,i) + c_j1 * ao_spread_x(j1,i1)
-       mo_deriv_1_y(j,i) = mo_deriv_1_y(j,i) + c_j1 * ao_spread_y(j1,i1)
-       mo_deriv_1_z(j,i) = mo_deriv_1_z(j,i) + c_j1 * ao_spread_z(j1,i1)
-     enddo
-    enddo
-   enddo
- enddo
- !$OMP END PARALLEL DO
 END_PROVIDER