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Save Mono integrals to disk

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This commit is contained in:
Anthony Scemama 2016-09-22 11:28:27 +02:00
parent 1bb1575da2
commit d171e34a38
16 changed files with 519 additions and 336 deletions
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29
plugins/Full_CI/README.rst
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@ -107,6 +107,10 @@ h_apply_fci_pt2
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. 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 h_apply_fci_pt2_diexc
Undocumented Undocumented
@ -127,6 +131,19 @@ h_apply_fci_pt2_monoexc
Assume N_int is already provided. 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 h_apply_pt2_mono_delta_rho
Calls H_apply on the HF determinant and selects all connected single and double 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. 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. 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>`_ `var_pt2_ratio_run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/var_pt2_ratio.irp.f#L1>`_
Undocumented Undocumented

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9
src/Ezfio_files/ezfio.irp.f
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@ -31,3 +31,12 @@ BEGIN_PROVIDER [ character*(128), ezfio_filename ]
END_PROVIDER 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

132
src/Integrals_Bielec/README.rst
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@ -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 integral, use ``get_mo_bielec_integral(i,j,k,l,mo_integrals_map)`` or
``mo_bielec_integral(i,j,k,l)``. ``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 Needed Modules
============== ==============
@ -48,37 +54,41 @@ Documentation
i(r1) j(r1) 1/r12 k(r2) l(r2) 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 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) integral of the AO basis <ik|jl> or (ij|kl)
i(r1) j(r1) 1/r12 k(r2) l(r2) 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 Map of Atomic integrals
i(r1) j(r2) 1/r12 k(r1) l(r2) 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 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 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_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L6>`_
AO integrals 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 Computes the product of l values of i,j,k,and l
@ -98,39 +108,27 @@ Documentation
Frees the memory of the AO map 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 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 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 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 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 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 :: ATOMIC PRIMTIVE bielectronic integral between the 4 primitives ::
primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2) 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_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) 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 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 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 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 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 Returns multiple integrals <ij|kl> in the MO basis, all
i for j,k,l fixed. 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 Returns multiple integrals <ij|kl> in the MO basis, all
i(1)j(2) 1/r12 k(1)l(2) i(1)j(2) 1/r12 k(1)l(2)
i, j for k,l fixed. 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 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" subroutine that returns the explicit polynom in term of the "t"
variable of the following polynomw : 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(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 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 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 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 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 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 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 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 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 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 :: 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) 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) 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 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 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 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(i,j) = J_ij
mo_bielec_integral_jj_exchange(i,j) = K_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(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(i,j) = J_ij
mo_bielec_integral_jj_exchange(i,j) = K_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(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_from_ao(i,j) = J_ij
mo_bielec_integral_jj_exchange_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_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(i,j) = J_ij
mo_bielec_integral_jj_exchange(i,j) = K_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(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_from_ao(i,j) = J_ij
mo_bielec_integral_jj_exchange_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_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_from_ao(i,j) = J_ij
mo_bielec_integral_jj_exchange_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_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 Needed to compute Schwartz inequalities
@ -305,24 +303,36 @@ Documentation
Computes an unique index for i,j,k,l integrals 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
`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>`_ `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 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 Returns the upper boundary of the degree of the polynomial involved in the
bielctronic integral : 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) 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>`_ `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 One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals

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12
src/Integrals_Monoelec/EZFIO.cfg Normal file
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@ -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

80
src/Integrals_Monoelec/README.rst
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@ -111,11 +111,11 @@ Documentation
Pseudo-potential 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 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 Local pseudo-potential
@ -141,23 +141,31 @@ Documentation
Undocumented 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>`_ `do_print <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/check_orthonormality.irp.f#L11>`_
Undocumented 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 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 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 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 Undocumented
@ -237,7 +245,7 @@ Documentation
array of the integrals of MO_i * z^2 MO_j 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 Undocumented
@ -269,26 +277,74 @@ Documentation
Undocumented 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>`_ `save_ortho_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/save_ortho_mos.irp.f#L1>`_
Undocumented 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 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 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 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 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 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'

53
src/Integrals_Monoelec/kin_ao_ints.irp.f
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@ -123,26 +123,37 @@
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, ao_kinetic_integral, (ao_num_align,ao_num)] BEGIN_PROVIDER [double precision, ao_kinetic_integral, (ao_num_align,ao_num)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! array of the priminitve basis kinetic integrals ! array of the priminitve basis kinetic integrals
! \langle \chi_i |\hat{T}| \chi_j \rangle ! \langle \chi_i |\hat{T}| \chi_j \rangle
END_DOC END_DOC
integer :: i,j,k,l integer :: i,j,k,l
!$OMP PARALLEL DO DEFAULT(NONE) & if (read_ao_one_integrals) then
!$OMP PRIVATE(i,j) & call read_one_e_integrals('ao_kinetic_integral', ao_kinetic_integral,&
!$OMP SHARED(ao_num, ao_num_align, ao_kinetic_integral,ao_deriv2_x,ao_deriv2_y,ao_deriv2_z) size(ao_kinetic_integral,1), size(ao_kinetic_integral,2))
do j = 1, ao_num print *, 'AO kinetic integrals read from disk'
!DEC$ VECTOR ALWAYS else
!DEC$ VECTOR ALIGNED !$OMP PARALLEL DO DEFAULT(NONE) &
do i = 1, ao_num !$OMP PRIVATE(i,j) &
ao_kinetic_integral(i,j) = -0.5d0 * (ao_deriv2_x(i,j) + ao_deriv2_y(i,j) + ao_deriv2_z(i,j) ) !$OMP SHARED(ao_num, ao_num_align, ao_kinetic_integral,ao_deriv2_x,ao_deriv2_y,ao_deriv2_z)
enddo do j = 1, ao_num
do i = ao_num +1,ao_num_align !DEC$ VECTOR ALWAYS
ao_kinetic_integral(i,j) = 0.d0 !DEC$ VECTOR ALIGNED
enddo do i = 1, ao_num
enddo ao_kinetic_integral(i,j) = -0.5d0 * (ao_deriv2_x(i,j) + ao_deriv2_y(i,j) + ao_deriv2_z(i,j) )
!$OMP END PARALLEL DO enddo
do i = ao_num +1,ao_num_align
ao_kinetic_integral(i,j) = 0.d0
enddo
enddo
!$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 END_PROVIDER

45
src/Integrals_Monoelec/kin_mo_ints.irp.f
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@ -1,25 +1,26 @@
BEGIN_PROVIDER [double precision, mo_kinetic_integral, (mo_tot_num_align,mo_tot_num)] BEGIN_PROVIDER [double precision, mo_kinetic_integral, (mo_tot_num_align,mo_tot_num)]
implicit none 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 END_PROVIDER

13
src/Integrals_Monoelec/mo_mono_ints.irp.f
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@ -1,14 +1,15 @@
BEGIN_PROVIDER [ double precision, mo_mono_elec_integral,(mo_tot_num_align,mo_tot_num)] BEGIN_PROVIDER [ double precision, mo_mono_elec_integral,(mo_tot_num_align,mo_tot_num)]
implicit none implicit none
integer :: i,j,n,l integer :: i,j,n,l
BEGIN_DOC 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 END_DOC
print*,'Providing the mono electronic integrals' print*,'Providing the mono electronic integrals'
do j = 1, mo_tot_num do j = 1, mo_tot_num
do i = 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) + &
enddo mo_kinetic_integral(i,j) + mo_pseudo_integral(i,j)
enddo
enddo enddo
END_PROVIDER END_PROVIDER

153
src/Integrals_Monoelec/pot_ao_ints.irp.f
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@ -1,73 +1,86 @@
BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral, (ao_num_align,ao_num)] BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral, (ao_num_align,ao_num)]
BEGIN_DOC BEGIN_DOC
! interaction nuclear electron ! interaction nuclear electron
END_DOC END_DOC
implicit none implicit none
double precision :: alpha, beta, gama, delta double precision :: alpha, beta, gama, delta
integer :: num_A,num_B integer :: num_A,num_B
double precision :: A_center(3),B_center(3),C_center(3) double precision :: A_center(3),B_center(3),C_center(3)
integer :: power_A(3),power_B(3) integer :: power_A(3),power_B(3)
integer :: i,j,k,l,n_pt_in,m integer :: i,j,k,l,n_pt_in,m
double precision ::overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult double precision :: overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
ao_nucl_elec_integral = 0.d0 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
!$OMP PARALLEL &
!$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) & ! | / | \
!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp, & !
!$OMP n_pt_max_integrals,ao_nucl_elec_integral,nucl_num,nucl_charge)
!$OMP PARALLEL &
n_pt_in = n_pt_max_integrals !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,&
!$OMP DO SCHEDULE (dynamic) !$OMP num_A,num_B,Z,c,n_pt_in) &
!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp,&
do j = 1, ao_num !$OMP n_pt_max_integrals,ao_nucl_elec_integral,nucl_num,nucl_charge)
num_A = ao_nucl(j)
power_A(1:3)= ao_power(j,1:3) n_pt_in = n_pt_max_integrals
A_center(1:3) = nucl_coord(num_A,1:3)
!$OMP DO SCHEDULE (dynamic)
do i = 1, ao_num
do j = 1, ao_num
num_B = ao_nucl(i) num_A = ao_nucl(j)
power_B(1:3)= ao_power(i,1:3) power_A(1:3)= ao_power(j,1:3)
B_center(1:3) = nucl_coord(num_B,1:3) A_center(1:3) = nucl_coord(num_A,1:3)
do l=1,ao_prim_num(j) do i = 1, ao_num
alpha = ao_expo_ordered_transp(l,j)
num_B = ao_nucl(i)
do m=1,ao_prim_num(i) power_B(1:3)= ao_power(i,1:3)
beta = ao_expo_ordered_transp(m,i) B_center(1:3) = nucl_coord(num_B,1:3)
double precision :: c do l=1,ao_prim_num(j)
c = 0.d0 alpha = ao_expo_ordered_transp(l,j)
do k = 1, nucl_num do m=1,ao_prim_num(i)
double precision :: Z beta = ao_expo_ordered_transp(m,i)
Z = nucl_charge(k)
double precision :: c
C_center(1:3) = nucl_coord(k,1:3) c = 0.d0
c = c - Z*NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in) do k = 1, nucl_num
double precision :: Z
enddo Z = nucl_charge(k)
ao_nucl_elec_integral(i,j) = ao_nucl_elec_integral(i,j) + &
ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c C_center(1:3) = nucl_coord(k,1:3)
enddo
enddo c = c - Z*NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in)
enddo
enddo enddo
ao_nucl_elec_integral(i,j) = ao_nucl_elec_integral(i,j) +&
!$OMP END DO ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c
!$OMP END PARALLEL enddo
enddo
END_PROVIDER enddo
enddo
!$OMP END DO
!$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
BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral_per_atom, (ao_num_align,ao_num,nucl_num)] BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral_per_atom, (ao_num_align,ao_num,nucl_num)]
BEGIN_DOC BEGIN_DOC

31
src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f
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@ -1,17 +1,32 @@
BEGIN_PROVIDER [ double precision, ao_pseudo_integral, (ao_num_align,ao_num)] BEGIN_PROVIDER [ double precision, ao_pseudo_integral, (ao_num_align,ao_num)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Pseudo-potential ! Pseudo-potential integrals
END_DOC END_DOC
ao_pseudo_integral = 0.d0
if (do_pseudo) then if (read_ao_one_integrals) then
if (pseudo_klocmax > 0) then call read_one_e_integrals('ao_pseudo_integral', ao_pseudo_integral,&
ao_pseudo_integral += ao_pseudo_integral_local size(ao_pseudo_integral,1), size(ao_pseudo_integral,2))
endif print *, 'AO pseudopotential integrals read from disk'
if (pseudo_kmax > 0) then else
ao_pseudo_integral += ao_pseudo_integral_non_local
ao_pseudo_integral = 0.d0
if (do_pseudo) then
if (pseudo_klocmax > 0) then
ao_pseudo_integral += ao_pseudo_integral_local
endif
if (pseudo_kmax > 0) then
ao_pseudo_integral += ao_pseudo_integral_non_local
endif
endif 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 END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_num)] BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_num)]

59
src/Integrals_Monoelec/pot_mo_ints.irp.f
View File

@ -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 ! interaction nuclear electron on the MO basis
END_DOC 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
!$OMP END PARALLEL DO
END_PROVIDER END_PROVIDER
@ -38,23 +38,12 @@ BEGIN_PROVIDER [double precision, mo_nucl_elec_integral_per_atom, (mo_tot_num_al
mo_nucl_elec_integral_per_atom = 0.d0 mo_nucl_elec_integral_per_atom = 0.d0
do k = 1, nucl_num do k = 1, nucl_num
!$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 enddo
END_PROVIDER END_PROVIDER

40
src/Integrals_Monoelec/pot_mo_pseudo_ints.irp.f
View File

@ -1,33 +1,27 @@
BEGIN_PROVIDER [double precision, mo_pseudo_integral, (mo_tot_num_align,mo_tot_num)] BEGIN_PROVIDER [double precision, mo_pseudo_integral, (mo_tot_num_align,mo_tot_num)]
implicit none implicit none
integer :: i1,j1,i,j
double precision :: c_i1,c_j1
BEGIN_DOC BEGIN_DOC
! interaction nuclear electron on the MO basis ! interaction nuclear electron on the MO basis
END_DOC 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 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 END_PROVIDER

84
src/Integrals_Monoelec/read_write.irp.f Normal file
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@ -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

115
src/Integrals_Monoelec/spread_dipole_mo.irp.f
View File

@ -7,30 +7,26 @@
! array of the integrals of MO_i * z MO_j ! array of the integrals of MO_i * z MO_j
END_DOC END_DOC
implicit none 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
!$OMP END PARALLEL DO
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, mo_spread_x , (mo_tot_num_align,mo_tot_num)] BEGIN_PROVIDER [double precision, mo_spread_x , (mo_tot_num_align,mo_tot_num)]
@ -42,60 +38,23 @@ END_PROVIDER
! array of the integrals of MO_i * z^2 MO_j ! array of the integrals of MO_i * z^2 MO_j
END_DOC END_DOC
implicit none implicit none
integer :: i1,j1,i,j call ao_to_mo( &
double precision :: c_i1,c_j1 ao_spread_x, &
size(ao_spread_x,1), &
mo_nucl_elec_integral = 0.d0 mo_spread_x, &
!$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 END_PROVIDER