LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-06-02 11:25:26 +02:00
Code Issues Releases Wiki Activity

Rename one_e and two_e

Browse Source
This commit is contained in:
Anthony Scemama 2019-01-05 02:58:15 +01:00
parent ec67a21235
commit beddd31c60
84 changed files with 2004 additions and 1862 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

146
REPLACE Normal file
View File

@ -0,0 +1,146 @@
qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals
qp_name mo_nucl_elec_integral --rename=mo_nucl_elec_integrals
qp_name mo_kinetic_integral --rename=mo_kinetic_integrals
qp_name disk_access_mo_one_integrals --replace="io_mo_one_e_integrals"
qp_name disk_access_mo_one_integrals --rename="io_mo_one_e_integrals"
qp_name disk_access_ao_one_integrals --rename="io_ao_one_e_integrals"
qp_name ao_mono_elec_integral --rename="ao_one_e_integrals"
qp_name disk_access_ao_integrals --rename="io_ao_two_e_integrals"
qp_name disk_access_mo_integrals --rename="io_mo_two_e_integrals"
qp_name io_mo_integrals --rename="io_mo_two_e_integrals"
qp_name io_ao_integrals --rename="io_ao_two_e_integrals"
qp_name read_ao_integrals --rename="read_ao_two_e_integrals"
qp_name read_mo_integrals --rename="read_mo_two_e_integrals"
qp_name write_mo_integrals --rename="write_mo_two_e_integrals"
qp_name write_ao_integrals --rename="write_ao_two_e_integrals"
qp_name ao_two_e_integrals --rename="ao_two_e_ints"
qp_name mo_two_e_integrals --rename="mo_two_e_ints"
qp_name mo_two_e_erf_integrals --rename="mo_two_e_erf_ints"
qp_name ao_two_e_erf_integrals --rename="ao_two_e_erf_ints"
qp_name ezfio_set_mo_two_e_ints_io_mo_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals
qp_name ezfio_set_ao_two_e_ints_io_ao_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals
qp_name mo_tot_num -r mo_num
qp_name ezfio_set_mo_basis_mo_tot_num -r ezfio_set_mo_basis_mo_num
qp_name ezfio_get_mo_basis_mo_tot_num -r ezfio_get_mo_basis_mo_num
qp_name ezfio_set_ao_two_e_integrals_disk_access_ao_integrals -r ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals
qp_name ezfio_set_mo_two_e_integrals_disk_access_mo_integrals -r ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals
qp_name ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals
qp_name ezfio_get_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_get_mo_two_e_ints_io_mo_two_e_integrals
qp_name ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals
qp_name ezfio_get_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_get_ao_two_e_ints_io_ao_two_e_integrals
qp_name ezfio_set_ao_two_e_erf_integrals_disk_access_ao_integrals_erf -r ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf
qp_name ezfio_set_mo_two_e_erf_integrals_disk_access_mo_integrals_erf -r ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf
qp_name disk_access_ao_integrals_erf io_ao_integrals_erf
qp_name disk_access_ao_integrals_erf -r io_ao_integrals_erf
qp_name disk_access_mo_integrals_erf -r io_mo_integrals_erf
qp_name write_mo_integrals_erf -r write_mo_two_e_integrals_erf
qp_name read_mo_integrals_erf -r read_mo_two_e_integrals_erf
qp_name ao_integrals_n_e
qp_name ao_nucl_elec_interals -r ao_integrals_n_e
qp_name ao_nucl_elec_integrals -r ao_integrals_n_e
qp_name ao_nucl_elec_integrals_per_atom -r ao_integrals_n_e_per_atom
qp_name bi_elec_ref_bitmask_energy -r ref_bitmask_two_e_energy
qp_name mono_elec_ref_bitmask_energy -r ref_bitmask_one_e_energy
qp_name kinetic_ref_bitmask_energy -r ref_bitmask_kinetic_energy
qp_name nucl_elec_ref_bitmask_energy -r ref_bitmask_e_n_energy
qp_name disk_access_ao_integrals_erf
qp_name mo_bielec_integral_jj
qp_name mo_bielec_integral_jj -r mo_two_e_integrals_jj
qp_name mo_bielec_integral_jj_anti -r mo_two_e_integrals_jj_anti
qp_name mo_bielec_integral_jj_anti_from_ao -r mo_two_e_integrals_jj_anti_from_ao
qp_name mo_bielec_integral_jj_anti_exchange -r mo_two_e_integrals_jj_exchange
qp_name mo_bielec_integral_jj_exchange -r mo_two_e_integrals_jj_exchange
qp_name mo_bielec_integral_jj_exchange_from_ao -r mo_two_e_integrals_jj_exchange_from_ao
qp_name mo_bielec_integral_vv_anti_from_ao -r mo_two_e_integrals_vv_anti_from_ao
qp_name mo_bielec_integral_vv_exchange_from_ao -r mo_two_e_integrals_vv_exchange_from_ao
qp_name mo_bielec_integral_vv_from_ao -r mo_two_e_integrals_vv_from_ao
qp_name mo_bielec_integrals_erf_in_map -r mo_two_e_integrals_erf_in_map
qp_name mo_bielec_integrals_in_map -r mo_two_e_integrals_in_map
qp_name ao_bielec_integrals_in_map -r ao_two_e_integrals_in_map
qp_name ao_bielec_integrals_erf_in_map -r ao_two_e_integrals_erf_in_map
qp_name mo_mono_elec_integrals -r mo_one_e_integrals
qp_name mo_nucl_elec_integrals -r mo_integrals_n_e
qp_name mo_nucl_elec_integrals_per_atom -r mo_integrals_n_e_per_atom
qp_name I_x1_pol_mult_mono_elec -r I_x1_pol_mult_one_e
qp_name I_x2_pol_mult_mono_elec -r I_x2_pol_mult_one_e
qp_name give_polynom_mult_center_mono_elec give_polynomial_mult_center_one_e
qp_name give_polynom_mult_center_mono_elec -r give_polynomial_mult_center_one_e
qp_name give_polynom_mult_center_mono_elec_erf -r give_polynomial_mult_center_one_e_erf
qp_name give_polynom_mult_center_mono_elec_erf_opt -r give_polynomial_mult_center_one_e_erf_opt
qp_name i_H_j_mono_spin_monoelec -r i_H_j_mono_spin_one_e
qp_name diag_H_mat_elem_monoelec -r diag_H_mat_elem_one_e
qp_name i_H_j_monoelec -r i_H_j_one_e
qp_name get_mo_bielec_integral -r get_two_e_integral
qp_name ao_bielec_integrals_in_map_slave_tcp -r ao_two_e_integrals_in_map_slave_tcp
qp_name get_ao_bielec_integrals_non_zero -r get_ao_two_e_integrals_non_zero
qp_name bielec
qp_name bielec -r two-electron
qp_name ao_bielec_integral -r ao_two_e_integral
qp_name compute_ao_bielec_integrals -r compute_ao_two_e_integrals
qp_name mo_bielec_integral_jj_from_ao -r mo_two_e_integral_jj_from_ao
qp_name bielec_tmp_1 -r two_e_tmp_1
qp_name bielec_tmp_2 -r two_e_tmp_2
qp_name bielec_tmp_3 -r two_e_tmp_3
qp_name mo_bielec_integrals_index -r mo_two_e_integrals_index
qp_name bielec_tmp_0_idx -r two_e_tmp_0_idx
qp_name bielec_tmp_0 -r two_e_tmp_0
qp_name get_ao_bielec_integrals -r get_ao_two_e_integrals
qp_name bielectronic -r two-electron
qp_name bielec_integrals_index -r two_e_integrals_index
qp_name mo_bielec_integral -r mo_two_e_integral
qp_name mo_bielec_integrals_ij -r mo_two_e_integrals_ij
qp_name get_mo_bielec_integrals_ij -r get_mo_two_e_integrals_ij
qp_name get_mo_bielec_integrals_i1j1 -r get_mo_two_e_integrals_i1j1
qp_name get_mo_bielec_integrals_coulomb -r get_mo_two_e_integrals_coulomb
qp_name get_mo_bielec_integrals_coulomb_ii -r get_mo_two_e_integrals_coulomb_ii
qp_name get_mo_bielec_integrals_exch_ii -r get_mo_two_e_integrals_exch_ii
qp_name get_mo_bielec_integrals -r get_mo_two_e_integrals
qp_name get_ao_bielec_integrals_erf -r get_ao_two_e_integrals_erf
qp_name save_erf_bielec_ints_mo_into_ints_mo -r save_erf_two_e_ints_mo_into_ints_mo
qp_name get_mo_bielec_integral_erf -r get_mo_two_e_integral_erf
qp_name get_ao_bielec_integral_erf -r get_ao_two_e_integral_erf
qp_name bielec_integrals_index_reverse -r two_e_integrals_index_reverse
qp_name get_mo_bielec_integrals_erf -r get_mo_two_e_integrals_erf
qp_name ao_bielec_integral_schwartz -r ao_two_e_integral_schwartz
qp_name get_mo_bielec_integrals_erf_ij -r get_mo_two_e_integrals_erf_ij
qp_name get_mo_bielec_integrals_erf_i1j1 -r get_mo_two_e_integrals_erf_i1j1
qp_name get_mo_bielec_integral_schwartz -r get_mo_two_e_integral_schwartz
qp_name get_ao_bielec_integrals_erf_non_zero -r get_ao_two_e_integrals_erf_non_zero
qp_name compute_ao_bielec_integrals_erf -r compute_ao_two_e_integrals_erf
qp_name mo_bielec_integrals_erf_index -r mo_two_e_integrals_erf_index
qp_name get_mo_bielec_integrals_erf_exch_ii -r get_mo_two_e_integrals_erf_exch_ii
qp_name get_mo_bielec_integrals_erf_coulomb_ii -r get_mo_two_e_integrals_erf_coulomb_ii
qp_name mo_bielec_integral_erf -r mo_two_e_integral_erf
qp_name i_H_j_bielec -r i_H_j_two_e
qp_name H_S2_u_0_bielec_nstates_openmp_work -r H_S2_u_0_two_e_nstates_openmp_work
qp_name H_S2_u_0_bielec_nstates_openmp_work_1 -r H_S2_u_0_two_e_nstates_openmp_work_1
qp_name H_S2_u_0_bielec_nstates_openmp_work_2 -r H_S2_u_0_two_e_nstates_openmp_work_2
qp_name H_S2_u_0_bielec_nstates_openmp_work_3 -r H_S2_u_0_two_e_nstates_openmp_work_3
qp_name H_S2_u_0_bielec_nstates_openmp_work_4 -r H_S2_u_0_two_e_nstates_openmp_work_4
qp_name H_S2_u_0_bielec_nstates_openmp -r H_S2_u_0_two_e_nstates_openmp
qp_name ac_operator_bielec -r ac_operator_two_e
qp_name aa_operator_bielec -r aa_operator_two_e
qp_name a_operator_bielec -r a_operator_two_e
qp_name u_0_H_u_0_bielec -r u_0_H_u_0_two_e
qp_name H_S2_u_0_bielec_nstates_openmp_work_$N_int
qp_name H_S2_u_0_bielec_nstates_openmp_work_$N_int #-r "H_S2_u_0_two_e_nstates_openmp_work_$N_int"
qp_name H_S2_u_0_bielec_nstates_openmp_work_$N_int -r "H_S2_u_0_two_e_nstates_openmp_work_$N_int"
qp_name ao_bielec_integral_erf -r ao_two_e_integral_erf
qp_name psi_energy_bielec -r psi_energy_two_e
qp_name ao_bielec_integrals_in_map_slave_inproc -r ao_two_e_integrals_in_map_slave_inproc
qp_name ao_bielec_integrals_in_map_collector -r ao_two_e_integrals_in_map_collector
qp_name ao_bielec_integral_schwartz_accel -r ao_two_e_integral_schwartz_accel
qp_name get_ao_bielec_integral -r get_ao_two_e_integral
qp_name ao_bielec_integrals_in_map_slave -r ao_two_e_integrals_in_map_slave
qp_name ao_bielec_integral_erf_schwartz -r ao_two_e_integral_erf_schwartz
qp_name ao_bielec_integral_schwartz_accel_erf -r ao_two_e_integral_schwartz_accel_erf
qp_name ao_bielec_integrals_erf_in_map_slave_tcp -r ao_two_e_integrals_erf_in_map_slave_tcp
qp_name ao_bielec_integrals_erf_in_map_slave -r ao_two_e_integrals_erf_in_map_slave
qp_name ao_bielec_integrals_erf_in_map_slave_inproc -r ao_two_e_integrals_erf_in_map_slave_inproc
qp_name ao_bielec_integrals_erf_in_map_collector -r ao_two_e_integrals_erf_in_map_collector
qp_name save_erf_bielec_ints_ao_into_ints_ao -r save_erf_two_e_ints_ao_into_ints_ao
qp_name save_erf_bi_elec_integrals_mo -r save_erf_two_e_integrals_mo
qp_name ao_bi_elec_integral_beta -r ao_two_e_integral_beta
qp_name ao_bi_elec_integral_alpha -r ao_two_e_integral_alpha
qp_name ao_bi_elec_integral_alpha_tmp -r ao_two_e_integral_alpha_tmp
qp_name ao_bi_elec_integral_beta_tmp -r ao_two_e_integral_beta_tmp

80
docs/source/modules/ao_one_e_ints.rst
View File

@ -309,6 +309,36 @@ Providers
.. c:var:: ao_integrals_n_e
.. code:: text
double precision, allocatable :: ao_integrals_n_e (ao_num,ao_num)
File: :file:`pot_ao_ints.irp.f`
Nucleus-electron interaction, in the |AO| basis set.
:math:`\langle \chi_i | -\sum_A \frac{1}{|r-R_A|} | \chi_j \rangle`
.. c:var:: ao_integrals_n_e_per_atom
.. code:: text
double precision, allocatable :: ao_integrals_n_e_per_atom (ao_num,ao_num,nucl_num)
File: :file:`pot_ao_ints.irp.f`
Nucleus-electron interaction in the |AO| basis set, per atom A.
:math:`\langle \chi_i | -\frac{1}{|r-R_A|} | \chi_j \rangle`
.. c:var:: ao_kinetic_integrals
.. code:: text
@ -324,36 +354,6 @@ Providers
.. c:var:: ao_nucl_elec_integrals
.. code:: text
double precision, allocatable :: ao_nucl_elec_integrals (ao_num,ao_num)
File: :file:`pot_ao_ints.irp.f`
Nucleus-electron interaction, in the |AO| basis set.
:math:`\langle \chi_i | -\sum_A \frac{1}{|r-R_A|} | \chi_j \rangle`
.. c:var:: ao_nucl_elec_integrals_per_atom
.. code:: text
double precision, allocatable :: ao_nucl_elec_integrals_per_atom (ao_num,ao_num,nucl_num)
File: :file:`pot_ao_ints.irp.f`
Nucleus-electron interaction in the |AO| basis set, per atom A.
:math:`\langle \chi_i | -\frac{1}{|r-R_A|} | \chi_j \rangle`
.. c:var:: ao_one_e_integrals
.. code:: text
@ -619,11 +619,11 @@ Providers
.. c:var:: give_polynom_mult_center_mono_elec_erf
.. c:var:: give_polynomial_mult_center_one_e_erf
.. code:: text
subroutine give_polynom_mult_center_mono_elec_erf(A_center,B_center,alpha,beta,&
subroutine give_polynomial_mult_center_one_e_erf(A_center,B_center,alpha,beta,&
power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in)
File: :file:`pot_ao_erf_ints.irp.f`
@ -635,11 +635,11 @@ Providers
.. c:var:: give_polynom_mult_center_mono_elec_erf_opt
.. c:var:: give_polynomial_mult_center_one_e_erf_opt
.. code:: text
subroutine give_polynom_mult_center_mono_elec_erf_opt(A_center,B_center,alpha,beta,&
subroutine give_polynomial_mult_center_one_e_erf_opt(A_center,B_center,alpha,beta,&
power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in,p,p_inv,p_inv_2,p_new,P_center)
File: :file:`pot_ao_erf_ints.irp.f`
@ -651,11 +651,11 @@ Providers
.. c:var:: i_x1_pol_mult_mono_elec
.. c:var:: i_x1_pol_mult_one_e
.. code:: text
recursive subroutine I_x1_pol_mult_mono_elec(a,c,R1x,R1xp,R2x,d,nd,n_pt_in)
recursive subroutine I_x1_pol_mult_one_e(a,c,R1x,R1xp,R2x,d,nd,n_pt_in)
File: :file:`pot_ao_ints.irp.f`
@ -664,11 +664,11 @@ Providers
.. c:var:: i_x2_pol_mult_mono_elec
.. c:var:: i_x2_pol_mult_one_e
.. code:: text
recursive subroutine I_x2_pol_mult_mono_elec(c,R1x,R1xp,R2x,d,nd,dim)
recursive subroutine I_x2_pol_mult_one_e(c,R1x,R1xp,R2x,d,nd,dim)
File: :file:`pot_ao_ints.irp.f`
@ -825,11 +825,11 @@ Subroutines / functions
.. c:function:: give_polynom_mult_center_mono_elec
.. c:function:: give_polynomial_mult_center_one_e
.. code:: text
subroutine give_polynom_mult_center_mono_elec(A_center,B_center,alpha,beta,power_A,power_B,C_center,n_pt_in,d,n_pt_out)
subroutine give_polynomial_mult_center_one_e(A_center,B_center,alpha,beta,power_A,power_B,C_center,n_pt_in,d,n_pt_out)
File: :file:`pot_ao_ints.irp.f`

200
docs/source/modules/ao_two_e_erf_ints.rst
View File

@ -15,7 +15,7 @@ in :file:`utils/map_module.f90`.
The main parameter of this module is :option:`ao_two_e_erf_ints mu_erf` which is the range-separation parameter.
To fetch an |AO| integral, use the
`get_ao_bielec_integral_erf(i,j,k,l,ao_integrals_erf_map)` function.
`get_ao_two_e_integral_erf(i,j,k,l,ao_integrals_erf_map)` function.
The conventions are:
@ -46,32 +46,6 @@ Providers
---------
.. c:var:: ao_bielec_integral_erf_schwartz
.. code:: text
double precision, allocatable :: ao_bielec_integral_erf_schwartz (ao_num,ao_num)
File: :file:`providers_ao_erf.irp.f`
Needed to compute Schwartz inequalities
.. c:var:: ao_bielec_integrals_erf_in_map
.. code:: text
logical :: ao_bielec_integrals_erf_in_map
File: :file:`providers_ao_erf.irp.f`
Map of Atomic integrals i(r1) j(r2) 1/r12 k(r1) l(r2)
.. c:var:: ao_integrals_erf_cache
.. code:: text
@ -126,6 +100,32 @@ Providers
.. c:var:: ao_two_e_integral_erf_schwartz
.. code:: text
double precision, allocatable :: ao_two_e_integral_erf_schwartz (ao_num,ao_num)
File: :file:`providers_ao_erf.irp.f`
Needed to compute Schwartz inequalities
.. c:var:: ao_two_e_integrals_erf_in_map
.. code:: text
logical :: ao_two_e_integrals_erf_in_map
File: :file:`providers_ao_erf.irp.f`
Map of Atomic integrals i(r1) j(r2) 1/r12 k(r1) l(r2)
.. c:var:: general_primitive_integral_erf
.. code:: text
@ -146,11 +146,11 @@ Subroutines / functions
.. c:function:: ao_bielec_integral_erf
.. c:function:: ao_two_e_integral_erf
.. code:: text
double precision function ao_bielec_integral_erf(i,j,k,l)
double precision function ao_two_e_integral_erf(i,j,k,l)
File: :file:`two_e_integrals_erf.irp.f`
@ -160,11 +160,11 @@ Subroutines / functions
.. c:function:: ao_bielec_integral_schwartz_accel_erf
.. c:function:: ao_two_e_integral_schwartz_accel_erf
.. code:: text
double precision function ao_bielec_integral_schwartz_accel_erf(i,j,k,l)
double precision function ao_two_e_integral_schwartz_accel_erf(i,j,k,l)
File: :file:`two_e_integrals_erf.irp.f`
@ -174,11 +174,11 @@ Subroutines / functions
.. c:function:: ao_bielec_integrals_erf_in_map_collector
.. c:function:: ao_two_e_integrals_erf_in_map_collector
.. code:: text
subroutine ao_bielec_integrals_erf_in_map_collector(zmq_socket_pull)
subroutine ao_two_e_integrals_erf_in_map_collector(zmq_socket_pull)
File: :file:`integrals_erf_in_map_slave.irp.f`
@ -188,11 +188,11 @@ Subroutines / functions
.. c:function:: ao_bielec_integrals_erf_in_map_slave
.. c:function:: ao_two_e_integrals_erf_in_map_slave
.. code:: text
subroutine ao_bielec_integrals_erf_in_map_slave(thread,iproc)
subroutine ao_two_e_integrals_erf_in_map_slave(thread,iproc)
File: :file:`integrals_erf_in_map_slave.irp.f`
@ -202,11 +202,11 @@ Subroutines / functions
.. c:function:: ao_bielec_integrals_erf_in_map_slave_inproc
.. c:function:: ao_two_e_integrals_erf_in_map_slave_inproc
.. code:: text
subroutine ao_bielec_integrals_erf_in_map_slave_inproc(i)
subroutine ao_two_e_integrals_erf_in_map_slave_inproc(i)
File: :file:`integrals_erf_in_map_slave.irp.f`
@ -216,11 +216,11 @@ Subroutines / functions
.. c:function:: ao_bielec_integrals_erf_in_map_slave_tcp
.. c:function:: ao_two_e_integrals_erf_in_map_slave_tcp
.. code:: text
subroutine ao_bielec_integrals_erf_in_map_slave_tcp(i)
subroutine ao_two_e_integrals_erf_in_map_slave_tcp(i)
File: :file:`integrals_erf_in_map_slave.irp.f`
@ -244,20 +244,6 @@ Subroutines / functions
.. c:function:: compute_ao_bielec_integrals_erf
.. code:: text
subroutine compute_ao_bielec_integrals_erf(j,k,l,sze,buffer_value)
File: :file:`two_e_integrals_erf.irp.f`
Compute AO 1/r12 integrals for all i and fixed j,k,l
.. c:function:: compute_ao_integrals_erf_jl
.. code:: text
@ -272,6 +258,20 @@ Subroutines / functions
.. c:function:: compute_ao_two_e_integrals_erf
.. code:: text
subroutine compute_ao_two_e_integrals_erf(j,k,l,sze,buffer_value)
File: :file:`two_e_integrals_erf.irp.f`
Compute AO 1/r12 integrals for all i and fixed j,k,l
.. c:function:: dump_ao_integrals_erf
.. code:: text
@ -294,49 +294,7 @@ Subroutines / functions
File: :file:`two_e_integrals_erf.irp.f`
ATOMIC PRIMTIVE bielectronic integral between the 4 primitives :: primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2) primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2) primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2) primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2)
.. c:function:: get_ao_bielec_integral_erf
.. code:: text
double precision function get_ao_bielec_integral_erf(i,j,k,l,map) result(result)
File: :file:`map_integrals_erf.irp.f`
Gets one |AO| two-electron integral from the |AO| map
.. c:function:: get_ao_bielec_integrals_erf
.. code:: text
subroutine get_ao_bielec_integrals_erf(j,k,l,sze,out_val)
File: :file:`map_integrals_erf.irp.f`
Gets multiple |AO| two-electron integral from the |AO| map . All i are retrieved for j,k,l fixed.
.. c:function:: get_ao_bielec_integrals_erf_non_zero
.. code:: text
subroutine get_ao_bielec_integrals_erf_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int)
File: :file:`map_integrals_erf.irp.f`
Gets multiple |AO| two-electron integrals from the |AO| map . All non-zero i are retrieved for j,k,l fixed.
ATOMIC PRIMTIVE two-electron integral between the 4 primitives :: primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2) primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2) primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2) primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2)
@ -356,6 +314,48 @@ Subroutines / functions
.. c:function:: get_ao_two_e_integral_erf
.. code:: text
double precision function get_ao_two_e_integral_erf(i,j,k,l,map) result(result)
File: :file:`map_integrals_erf.irp.f`
Gets one |AO| two-electron integral from the |AO| map
.. c:function:: get_ao_two_e_integrals_erf
.. code:: text
subroutine get_ao_two_e_integrals_erf(j,k,l,sze,out_val)
File: :file:`map_integrals_erf.irp.f`
Gets multiple |AO| two-electron integral from the |AO| map . All i are retrieved for j,k,l fixed.
.. c:function:: get_ao_two_e_integrals_erf_non_zero
.. code:: text
subroutine get_ao_two_e_integrals_erf_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int)
File: :file:`map_integrals_erf.irp.f`
Gets multiple |AO| two-electron integrals from the |AO| map . All non-zero i are retrieved for j,k,l fixed.
.. c:function:: insert_into_ao_integrals_erf_map
.. code:: text
@ -398,11 +398,11 @@ Subroutines / functions
.. c:function:: save_erf_bi_elec_integrals_ao
.. c:function:: save_erf_two_e_integrals_ao
.. code:: text
subroutine save_erf_bi_elec_integrals_ao
subroutine save_erf_two_e_integrals_ao
File: :file:`routines_save_integrals_erf.irp.f`
@ -412,11 +412,11 @@ Subroutines / functions
.. c:function:: save_erf_bielec_ints_ao_into_ints_ao
.. c:function:: save_erf_two_e_ints_ao_into_ints_ao
.. code:: text
subroutine save_erf_bielec_ints_ao_into_ints_ao
subroutine save_erf_two_e_ints_ao_into_ints_ao
File: :file:`routines_save_integrals_erf.irp.f`

350
docs/source/modules/ao_two_e_ints.rst
View File

@ -13,7 +13,7 @@ As they have 4 indices and many are zero, they are stored in a map, as defined
in :file:`utils/map_module.f90`.
To fetch an |AO| integral, use the
`get_ao_bielec_integral(i,j,k,l,ao_integrals_map)` function.
`get_ao_two_e_integral(i,j,k,l,ao_integrals_map)` function.
The conventions are:
@ -50,32 +50,6 @@ Providers
---------
.. c:var:: ao_bielec_integral_schwartz
.. code:: text
double precision, allocatable :: ao_bielec_integral_schwartz (ao_num,ao_num)
File: :file:`two_e_integrals.irp.f`
Needed to compute Schwartz inequalities
.. c:var:: ao_bielec_integrals_in_map
.. code:: text
logical :: ao_bielec_integrals_in_map
File: :file:`two_e_integrals.irp.f`
Map of Atomic integrals i(r1) j(r2) 1/r12 k(r1) l(r2)
.. c:var:: ao_integrals_cache
.. code:: text
@ -130,6 +104,32 @@ Providers
.. c:var:: ao_two_e_integral_schwartz
.. code:: text
double precision, allocatable :: ao_two_e_integral_schwartz (ao_num,ao_num)
File: :file:`two_e_integrals.irp.f`
Needed to compute Schwartz inequalities
.. c:var:: ao_two_e_integrals_in_map
.. code:: text
logical :: ao_two_e_integrals_in_map
File: :file:`two_e_integrals.irp.f`
Map of Atomic integrals i(r1) j(r2) 1/r12 k(r1) l(r2)
.. c:var:: gauleg_t2
.. code:: text
@ -256,90 +256,6 @@ Subroutines / functions
.. c:function:: ao_bielec_integral
.. code:: text
double precision function ao_bielec_integral(i,j,k,l)
File: :file:`two_e_integrals.irp.f`
integral of the AO basis <ik|jl> or (ij|kl) i(r1) j(r1) 1/r12 k(r2) l(r2)
.. c:function:: ao_bielec_integral_schwartz_accel
.. code:: text
double precision function ao_bielec_integral_schwartz_accel(i,j,k,l)
File: :file:`two_e_integrals.irp.f`
integral of the AO basis <ik|jl> or (ij|kl) i(r1) j(r1) 1/r12 k(r2) l(r2)
.. c:function:: ao_bielec_integrals_in_map_collector
.. code:: text
subroutine ao_bielec_integrals_in_map_collector(zmq_socket_pull)
File: :file:`integrals_in_map_slave.irp.f`
Collects results from the AO integral calculation
.. c:function:: ao_bielec_integrals_in_map_slave
.. code:: text
subroutine ao_bielec_integrals_in_map_slave(thread,iproc)
File: :file:`integrals_in_map_slave.irp.f`
Computes a buffer of integrals
.. c:function:: ao_bielec_integrals_in_map_slave_inproc
.. code:: text
subroutine ao_bielec_integrals_in_map_slave_inproc(i)
File: :file:`integrals_in_map_slave.irp.f`
Computes a buffer of integrals. i is the ID of the current thread.
.. c:function:: ao_bielec_integrals_in_map_slave_tcp
.. code:: text
subroutine ao_bielec_integrals_in_map_slave_tcp(i)
File: :file:`integrals_in_map_slave.irp.f`
Computes a buffer of integrals. i is the ID of the current thread.
.. c:function:: ao_l4
.. code:: text
@ -354,29 +270,85 @@ Subroutines / functions
.. c:function:: bielec_integrals_index
.. c:function:: ao_two_e_integral
.. code:: text
subroutine bielec_integrals_index(i,j,k,l,i1)
double precision function ao_two_e_integral(i,j,k,l)
File: :file:`map_integrals.irp.f`
File: :file:`two_e_integrals.irp.f`
integral of the AO basis <ik|jl> or (ij|kl) i(r1) j(r1) 1/r12 k(r2) l(r2)
.. c:function:: bielec_integrals_index_reverse
.. c:function:: ao_two_e_integral_schwartz_accel
.. code:: text
subroutine bielec_integrals_index_reverse(i,j,k,l,i1)
double precision function ao_two_e_integral_schwartz_accel(i,j,k,l)
File: :file:`map_integrals.irp.f`
File: :file:`two_e_integrals.irp.f`
integral of the AO basis <ik|jl> or (ij|kl) i(r1) j(r1) 1/r12 k(r2) l(r2)
.. c:function:: ao_two_e_integrals_in_map_collector
.. code:: text
subroutine ao_two_e_integrals_in_map_collector(zmq_socket_pull)
File: :file:`integrals_in_map_slave.irp.f`
Collects results from the AO integral calculation
.. c:function:: ao_two_e_integrals_in_map_slave
.. code:: text
subroutine ao_two_e_integrals_in_map_slave(thread,iproc)
File: :file:`integrals_in_map_slave.irp.f`
Computes a buffer of integrals
.. c:function:: ao_two_e_integrals_in_map_slave_inproc
.. code:: text
subroutine ao_two_e_integrals_in_map_slave_inproc(i)
File: :file:`integrals_in_map_slave.irp.f`
Computes a buffer of integrals. i is the ID of the current thread.
.. c:function:: ao_two_e_integrals_in_map_slave_tcp
.. code:: text
subroutine ao_two_e_integrals_in_map_slave_tcp(i)
File: :file:`integrals_in_map_slave.irp.f`
Computes a buffer of integrals. i is the ID of the current thread.
@ -396,20 +368,6 @@ Subroutines / functions
.. c:function:: compute_ao_bielec_integrals
.. code:: text
subroutine compute_ao_bielec_integrals(j,k,l,sze,buffer_value)
File: :file:`two_e_integrals.irp.f`
Compute AO 1/r12 integrals for all i and fixed j,k,l
.. c:function:: compute_ao_integrals_jl
.. code:: text
@ -424,6 +382,20 @@ Subroutines / functions
.. c:function:: compute_ao_two_e_integrals
.. code:: text
subroutine compute_ao_two_e_integrals(j,k,l,sze,buffer_value)
File: :file:`two_e_integrals.irp.f`
Compute AO 1/r12 integrals for all i and fixed j,k,l
.. c:function:: dump_ao_integrals
.. code:: text
@ -466,48 +438,6 @@ Subroutines / functions
.. c:function:: get_ao_bielec_integral
.. code:: text
double precision function get_ao_bielec_integral(i,j,k,l,map) result(result)
File: :file:`map_integrals.irp.f`
Gets one AO bi-electronic integral from the AO map
.. c:function:: get_ao_bielec_integrals
.. code:: text
subroutine get_ao_bielec_integrals(j,k,l,sze,out_val)
File: :file:`map_integrals.irp.f`
Gets multiple AO bi-electronic integral from the AO map . All i are retrieved for j,k,l fixed.
.. c:function:: get_ao_bielec_integrals_non_zero
.. code:: text
subroutine get_ao_bielec_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int)
File: :file:`map_integrals.irp.f`
Gets multiple AO bi-electronic integral from the AO map . All non-zero i are retrieved for j,k,l fixed.
.. c:function:: get_ao_map_size
.. code:: text
@ -522,6 +452,48 @@ Subroutines / functions
.. c:function:: get_ao_two_e_integral
.. code:: text
double precision function get_ao_two_e_integral(i,j,k,l,map) result(result)
File: :file:`map_integrals.irp.f`
Gets one AO bi-electronic integral from the AO map
.. c:function:: get_ao_two_e_integrals
.. code:: text
subroutine get_ao_two_e_integrals(j,k,l,sze,out_val)
File: :file:`map_integrals.irp.f`
Gets multiple AO bi-electronic integral from the AO map . All i are retrieved for j,k,l fixed.
.. c:function:: get_ao_two_e_integrals_non_zero
.. code:: text
subroutine get_ao_two_e_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int)
File: :file:`map_integrals.irp.f`
Gets multiple AO bi-electronic integral from the AO map . All non-zero i are retrieved for j,k,l fixed.
.. c:function:: give_polynom_mult_center_x
.. code:: text
@ -617,3 +589,31 @@ Subroutines / functions
Push integrals in the push socket
.. c:function:: two_e_integrals_index
.. code:: text
subroutine two_e_integrals_index(i,j,k,l,i1)
File: :file:`map_integrals.irp.f`
.. c:function:: two_e_integrals_index_reverse
.. code:: text
subroutine two_e_integrals_index_reverse(i,j,k,l,i1)
File: :file:`map_integrals.irp.f`

238
docs/source/modules/davidson.rst
View File

@ -17,7 +17,7 @@ the :ref:`davidson` module should be used, and it has a default zero dressing ve
The important providers for that module are:
# `psi_energy` which is the expectation value over the wave function (`psi_det`, `psi_coef`) of the Hamiltonian, dressed or not. It uses the general subroutine `u_0_H_u_0`.
# `psi_energy_bielec` which is the expectation value over the wave function (`psi_det`, `psi_coef`) of the standard two-electrons coulomb operator. It uses the general routine `u_0_H_u_0_bielec`.
# `psi_energy_two_e` which is the expectation value over the wave function (`psi_det`, `psi_coef`) of the standard two-electrons coulomb operator. It uses the general routine `u_0_H_u_0_two_e`.
@ -194,11 +194,11 @@ Providers
.. c:var:: psi_energy_bielec
.. c:var:: psi_energy_two_e
.. code:: text
double precision, allocatable :: psi_energy_bielec (N_states)
double precision, allocatable :: psi_energy_two_e (N_states)
File: :file:`u0_wee_u0.irp.f`
@ -409,120 +409,6 @@ Subroutines / functions
.. c:function:: h_s2_u_0_bielec_nstates_openmp
.. code:: text
subroutine H_S2_u_0_bielec_nstates_openmp(v_0,s_0,u_0,N_st,sze)
File: :file:`u0_wee_u0.irp.f`
Computes :math:`v_0 = H|u_0\rangle` and :math:`s_0 = S^2 |u_0\rangle`
Assumes that the determinants are in psi_det
istart, iend, ishift, istep are used in ZMQ parallelization.
.. c:function:: h_s2_u_0_bielec_nstates_openmp_work
.. code:: text
subroutine H_S2_u_0_bielec_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_wee_u0.irp.f`
Computes :math:`v_t = H|u_t\rangle` and :math:`s_t = S^2 |u_t\rangle`
Default should be 1,N_det,0,1
.. c:function:: h_s2_u_0_bielec_nstates_openmp_work_1
.. code:: text
subroutine H_S2_u_0_bielec_nstates_openmp_work_1(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_wee_u0.irp.f_template_457`
Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
Default should be 1,N_det,0,1
.. c:function:: h_s2_u_0_bielec_nstates_openmp_work_2
.. code:: text
subroutine H_S2_u_0_bielec_nstates_openmp_work_2(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_wee_u0.irp.f_template_457`
Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
Default should be 1,N_det,0,1
.. c:function:: h_s2_u_0_bielec_nstates_openmp_work_3
.. code:: text
subroutine H_S2_u_0_bielec_nstates_openmp_work_3(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_wee_u0.irp.f_template_457`
Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
Default should be 1,N_det,0,1
.. c:function:: h_s2_u_0_bielec_nstates_openmp_work_4
.. code:: text
subroutine H_S2_u_0_bielec_nstates_openmp_work_4(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_wee_u0.irp.f_template_457`
Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
Default should be 1,N_det,0,1
.. c:function:: h_s2_u_0_bielec_nstates_openmp_work_n_int
.. code:: text
subroutine H_S2_u_0_bielec_nstates_openmp_work_N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_wee_u0.irp.f_template_457`
Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
Default should be 1,N_det,0,1
.. c:function:: h_s2_u_0_nstates_openmp
.. code:: text
@ -657,6 +543,120 @@ Subroutines / functions
.. c:function:: h_s2_u_0_two_e_nstates_openmp
.. code:: text
subroutine H_S2_u_0_two_e_nstates_openmp(v_0,s_0,u_0,N_st,sze)
File: :file:`u0_wee_u0.irp.f`
Computes :math:`v_0 = H|u_0\rangle` and :math:`s_0 = S^2 |u_0\rangle`
Assumes that the determinants are in psi_det
istart, iend, ishift, istep are used in ZMQ parallelization.
.. c:function:: h_s2_u_0_two_e_nstates_openmp_work
.. code:: text
subroutine H_S2_u_0_two_e_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_wee_u0.irp.f`
Computes :math:`v_t = H|u_t\rangle` and :math:`s_t = S^2 |u_t\rangle`
Default should be 1,N_det,0,1
.. c:function:: h_s2_u_0_two_e_nstates_openmp_work_1
.. code:: text
subroutine H_S2_u_0_two_e_nstates_openmp_work_1(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_wee_u0.irp.f_template_457`
Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
Default should be 1,N_det,0,1
.. c:function:: h_s2_u_0_two_e_nstates_openmp_work_2
.. code:: text
subroutine H_S2_u_0_two_e_nstates_openmp_work_2(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_wee_u0.irp.f_template_457`
Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
Default should be 1,N_det,0,1
.. c:function:: h_s2_u_0_two_e_nstates_openmp_work_3
.. code:: text
subroutine H_S2_u_0_two_e_nstates_openmp_work_3(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_wee_u0.irp.f_template_457`
Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
Default should be 1,N_det,0,1
.. c:function:: h_s2_u_0_two_e_nstates_openmp_work_4
.. code:: text
subroutine H_S2_u_0_two_e_nstates_openmp_work_4(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_wee_u0.irp.f_template_457`
Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
Default should be 1,N_det,0,1
.. c:function:: h_s2_u_0_two_e_nstates_openmp_work_n_int
.. code:: text
subroutine H_S2_u_0_two_e_nstates_openmp_work_N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_wee_u0.irp.f_template_457`
Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
Default should be 1,N_det,0,1
.. c:function:: u_0_h_u_0
.. code:: text
@ -675,11 +675,11 @@ Subroutines / functions
.. c:function:: u_0_h_u_0_bielec
.. c:function:: u_0_h_u_0_two_e
.. code:: text
subroutine u_0_H_u_0_bielec(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
subroutine u_0_H_u_0_two_e(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
File: :file:`u0_wee_u0.irp.f`

194
docs/source/modules/determinants.rst
View File

@ -175,23 +175,6 @@ Providers
.. c:var:: bi_elec_ref_bitmask_energy
.. code:: text
double precision :: ref_bitmask_energy
double precision :: mono_elec_ref_bitmask_energy
double precision :: kinetic_ref_bitmask_energy
double precision :: nucl_elec_ref_bitmask_energy
double precision :: bi_elec_ref_bitmask_energy
File: :file:`ref_bitmask.irp.f`
Energy of the reference bitmask used in Slater rules
.. c:var:: c0_weight
.. code:: text
@ -422,23 +405,6 @@ Providers
.. c:var:: kinetic_ref_bitmask_energy
.. code:: text
double precision :: ref_bitmask_energy
double precision :: mono_elec_ref_bitmask_energy
double precision :: kinetic_ref_bitmask_energy
double precision :: nucl_elec_ref_bitmask_energy
double precision :: bi_elec_ref_bitmask_energy
File: :file:`ref_bitmask.irp.f`
Energy of the reference bitmask used in Slater rules
.. c:var:: max_degree_exc
.. code:: text
@ -465,23 +431,6 @@ Providers
.. c:var:: mono_elec_ref_bitmask_energy
.. code:: text
double precision :: ref_bitmask_energy
double precision :: mono_elec_ref_bitmask_energy
double precision :: kinetic_ref_bitmask_energy
double precision :: nucl_elec_ref_bitmask_energy
double precision :: bi_elec_ref_bitmask_energy
File: :file:`ref_bitmask.irp.f`
Energy of the reference bitmask used in Slater rules
.. c:var:: n_det
.. code:: text
@ -601,23 +550,6 @@ Providers
.. c:var:: nucl_elec_ref_bitmask_energy
.. code:: text
double precision :: ref_bitmask_energy
double precision :: mono_elec_ref_bitmask_energy
double precision :: kinetic_ref_bitmask_energy
double precision :: nucl_elec_ref_bitmask_energy
double precision :: bi_elec_ref_bitmask_energy
File: :file:`ref_bitmask.irp.f`
Energy of the reference bitmask used in Slater rules
.. c:var:: one_body_dm_ao_alpha
.. code:: text
@ -1403,7 +1335,7 @@ Providers
psi_energy_h_core = :math:`\langle \Psi | h_{core} |\Psi \rangle`
computed using the :c:data:`one_body_dm_mo_alpha` + :c:data:`one_body_dm_mo_beta` and :c:data:`mo_mono_elec_integrals`
computed using the :c:data:`one_body_dm_mo_alpha` + :c:data:`one_body_dm_mo_beta` and :c:data:`mo_one_e_integrals`
@ -1501,15 +1433,83 @@ Providers
.. c:var:: ref_bitmask_e_n_energy
.. code:: text
double precision :: ref_bitmask_energy
double precision :: ref_bitmask_one_e_energy
double precision :: ref_bitmask_kinetic_energy
double precision :: ref_bitmask_e_n_energy
double precision :: ref_bitmask_two_e_energy
File: :file:`ref_bitmask.irp.f`
Energy of the reference bitmask used in Slater rules
.. c:var:: ref_bitmask_energy
.. code:: text
double precision :: ref_bitmask_energy
double precision :: mono_elec_ref_bitmask_energy
double precision :: kinetic_ref_bitmask_energy
double precision :: nucl_elec_ref_bitmask_energy
double precision :: bi_elec_ref_bitmask_energy
double precision :: ref_bitmask_one_e_energy
double precision :: ref_bitmask_kinetic_energy
double precision :: ref_bitmask_e_n_energy
double precision :: ref_bitmask_two_e_energy
File: :file:`ref_bitmask.irp.f`
Energy of the reference bitmask used in Slater rules
.. c:var:: ref_bitmask_kinetic_energy
.. code:: text
double precision :: ref_bitmask_energy
double precision :: ref_bitmask_one_e_energy
double precision :: ref_bitmask_kinetic_energy
double precision :: ref_bitmask_e_n_energy
double precision :: ref_bitmask_two_e_energy
File: :file:`ref_bitmask.irp.f`
Energy of the reference bitmask used in Slater rules
.. c:var:: ref_bitmask_one_e_energy
.. code:: text
double precision :: ref_bitmask_energy
double precision :: ref_bitmask_one_e_energy
double precision :: ref_bitmask_kinetic_energy
double precision :: ref_bitmask_e_n_energy
double precision :: ref_bitmask_two_e_energy
File: :file:`ref_bitmask.irp.f`
Energy of the reference bitmask used in Slater rules
.. c:var:: ref_bitmask_two_e_energy
.. code:: text
double precision :: ref_bitmask_energy
double precision :: ref_bitmask_one_e_energy
double precision :: ref_bitmask_kinetic_energy
double precision :: ref_bitmask_e_n_energy
double precision :: ref_bitmask_two_e_energy
File: :file:`ref_bitmask.irp.f`
@ -1701,11 +1701,11 @@ Subroutines / functions
.. c:function:: a_operator_bielec
.. c:function:: a_operator_two_e
.. code:: text
subroutine a_operator_bielec(iorb,ispin,key,hjj,Nint,na,nb)
subroutine a_operator_two_e(iorb,ispin,key,hjj,Nint,na,nb)
File: :file:`slater_rules_wee_mono.irp.f`
@ -1729,11 +1729,11 @@ Subroutines / functions
.. c:function:: ac_operator_bielec
.. c:function:: ac_operator_two_e
.. code:: text
subroutine ac_operator_bielec(iorb,ispin,key,hjj,Nint,na,nb)
subroutine ac_operator_two_e(iorb,ispin,key,hjj,Nint,na,nb)
File: :file:`slater_rules_wee_mono.irp.f`
@ -2121,11 +2121,11 @@ Subroutines / functions
.. c:function:: diag_h_mat_elem_monoelec
.. c:function:: diag_h_mat_elem_one_e
.. code:: text
double precision function diag_H_mat_elem_monoelec(det_in,Nint)
double precision function diag_H_mat_elem_one_e(det_in,Nint)
File: :file:`slater_rules_wee_mono.irp.f`
@ -2953,20 +2953,6 @@ Subroutines / functions
.. c:function:: i_h_j_bielec
.. code:: text
subroutine i_H_j_bielec(key_i,key_j,Nint,hij)
File: :file:`slater_rules_wee_mono.irp.f`
Returns :math:`\langle i|H|j \rangle` where :math:`i` and :math:`j` are determinants.
.. c:function:: i_h_j_double_alpha_beta
.. code:: text
@ -3009,11 +2995,11 @@ Subroutines / functions
.. c:function:: i_h_j_mono_spin_monoelec
.. c:function:: i_h_j_mono_spin_one_e
.. code:: text
subroutine i_H_j_mono_spin_monoelec(key_i,key_j,Nint,spin,hij)
subroutine i_H_j_mono_spin_one_e(key_i,key_j,Nint,spin,hij)
File: :file:`slater_rules_wee_mono.irp.f`
@ -3023,11 +3009,11 @@ Subroutines / functions
.. c:function:: i_h_j_monoelec
.. c:function:: i_h_j_one_e
.. code:: text
subroutine i_H_j_monoelec(key_i,key_j,Nint,hij)
subroutine i_H_j_one_e(key_i,key_j,Nint,hij)
File: :file:`slater_rules_wee_mono.irp.f`
@ -3051,6 +3037,20 @@ Subroutines / functions
.. c:function:: i_h_j_two_e
.. code:: text
subroutine i_H_j_two_e(key_i,key_j,Nint,hij)
File: :file:`slater_rules_wee_mono.irp.f`
Returns :math:`\langle i|H|j \rangle` where :math:`i` and :math:`j` are determinants.
.. c:function:: i_h_j_verbose
.. code:: text

12
docs/source/modules/hartree_fock.rst
View File

@ -63,12 +63,12 @@ Providers
---------
.. c:var:: ao_bi_elec_integral_alpha
.. c:var:: ao_two_e_integral_alpha
.. code:: text
double precision, allocatable :: ao_bi_elec_integral_alpha (ao_num,ao_num)
double precision, allocatable :: ao_bi_elec_integral_beta (ao_num,ao_num)
double precision, allocatable :: ao_two_e_integral_alpha (ao_num,ao_num)
double precision, allocatable :: ao_two_e_integral_beta (ao_num,ao_num)
File: :file:`fock_matrix_hf.irp.f`
@ -77,12 +77,12 @@ Providers
.. c:var:: ao_bi_elec_integral_beta
.. c:var:: ao_two_e_integral_beta
.. code:: text
double precision, allocatable :: ao_bi_elec_integral_alpha (ao_num,ao_num)
double precision, allocatable :: ao_bi_elec_integral_beta (ao_num,ao_num)
double precision, allocatable :: ao_two_e_integral_alpha (ao_num,ao_num)
double precision, allocatable :: ao_two_e_integral_beta (ao_num,ao_num)
File: :file:`fock_matrix_hf.irp.f`

2
docs/source/modules/mo_basis.rst
View File

@ -187,7 +187,7 @@ Subroutines / functions
Transform A from the |AO| basis to the orthogonal |AO| basis
:math:`C^{-1}.A_{ao}.C^\dagger^{-1}`
:math:`C^{-1}.A_{ao}.C^{\dagger-1}`

60
docs/source/modules/mo_one_e_ints.rst
View File

@ -13,8 +13,8 @@ All the one-electron integrals in |MO| basis are defined here.
The most important providers for usual quantum-chemistry calculation are:
* `mo_kinetic_integrals` which are the kinetic operator integrals on the |AO| basis (see :file:`kin_mo_ints.irp.f`)
* `mo_nucl_elec_integrals` which are the nuclear-elctron operator integrals on the |AO| basis (see :file:`pot_mo_ints.irp.f`)
* `mo_mono_elec_integrals` which are the the h_core operator integrals on the |AO| basis (see :file:`mo_mono_ints.irp.f`)
* `mo_integrals_n_e` which are the nuclear-elctron operator integrals on the |AO| basis (see :file:`pot_mo_ints.irp.f`)
* `mo_one_e_integrals` which are the the h_core operator integrals on the |AO| basis (see :file:`mo_mono_ints.irp.f`)
Note that you can find other interesting integrals related to the position operator in :file:`spread_dipole_mo.irp.f`.
@ -117,6 +117,32 @@ Providers
.. c:var:: mo_integrals_n_e
.. code:: text
double precision, allocatable :: mo_integrals_n_e (mo_num,mo_num)
File: :file:`pot_mo_ints.irp.f`
Nucleus-electron interaction on the |MO| basis
.. c:var:: mo_integrals_n_e_per_atom
.. code:: text
double precision, allocatable :: mo_integrals_n_e_per_atom (mo_num,mo_num,nucl_num)
File: :file:`pot_mo_ints.irp.f`
mo_integrals_n_e_per_atom(i,j,k) = :math:`\langle \phi_i| -\frac{1}{|r-R_k|} | \phi_j \rangle` . where R_k is the coordinate of the k-th nucleus.
.. c:var:: mo_kinetic_integrals
.. code:: text
@ -130,11 +156,11 @@ Providers
.. c:var:: mo_mono_elec_integrals
.. c:var:: mo_one_e_integrals
.. code:: text
double precision, allocatable :: mo_mono_elec_integrals (mo_num,mo_num)
double precision, allocatable :: mo_one_e_integrals (mo_num,mo_num)
File: :file:`mo_one_e_ints.irp.f`
@ -143,32 +169,6 @@ Providers
.. c:var:: mo_nucl_elec_integrals
.. code:: text
double precision, allocatable :: mo_nucl_elec_integrals (mo_num,mo_num)
File: :file:`pot_mo_ints.irp.f`
Nucleus-electron interaction on the |MO| basis
.. c:var:: mo_nucl_elec_integrals_per_atom
.. code:: text
double precision, allocatable :: mo_nucl_elec_integrals_per_atom (mo_num,mo_num,nucl_num)
File: :file:`pot_mo_ints.irp.f`
mo_nucl_elec_integrals_per_atom(i,j,k) = :math:`\langle \phi_i| -\frac{1}{|r-R_k|} | \phi_j \rangle` . where R_k is the coordinate of the k-th nucleus.
.. c:var:: mo_overlap
.. code:: text

108
docs/source/modules/mo_two_e_erf_ints.rst
View File

@ -15,7 +15,7 @@ in :file:`Utils/map_module.f90`.
The range separation parameter :math:`{\mu}_{erf}` is the variable :option:`ao_two_e_erf_ints mu_erf`.
To fetch an |MO| integral, use
`get_mo_bielec_integral_erf(i,j,k,l,mo_integrals_map_erf)`
`get_mo_two_e_integral_erf(i,j,k,l,mo_integrals_map_erf)`
The conventions are:
@ -113,19 +113,6 @@ Providers
.. c:var:: mo_bielec_integrals_erf_in_map
.. code:: text
logical :: mo_bielec_integrals_erf_in_map
File: :file:`mo_bi_integrals_erf.irp.f`
If True, the map of MO bielectronic integrals is provided
.. c:var:: mo_integrals_erf_cache
.. code:: text
@ -190,7 +177,7 @@ Providers
File: :file:`mo_bi_integrals_erf.irp.f`
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_two_e_integrals_jj(i,j) = J_ij mo_two_e_integrals_jj_exchange(i,j) = K_ij mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij
@ -205,7 +192,7 @@ Providers
File: :file:`mo_bi_integrals_erf.irp.f`
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_two_e_integrals_jj(i,j) = J_ij mo_two_e_integrals_jj_exchange(i,j) = K_ij mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij
@ -220,7 +207,7 @@ Providers
File: :file:`mo_bi_integrals_erf.irp.f`
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_two_e_integral_jj_from_ao(i,j) = J_ij mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij
@ -235,7 +222,7 @@ Providers
File: :file:`mo_bi_integrals_erf.irp.f`
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_two_e_integrals_jj(i,j) = J_ij mo_two_e_integrals_jj_exchange(i,j) = K_ij mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij
@ -250,7 +237,7 @@ Providers
File: :file:`mo_bi_integrals_erf.irp.f`
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_two_e_integral_jj_from_ao(i,j) = J_ij mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij
@ -265,7 +252,20 @@ Providers
File: :file:`mo_bi_integrals_erf.irp.f`
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_two_e_integral_jj_from_ao(i,j) = J_ij mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij
.. c:var:: mo_two_e_integrals_erf_in_map
.. code:: text
logical :: mo_two_e_integrals_erf_in_map
File: :file:`mo_bi_integrals_erf.irp.f`
If True, the map of MO two-electron integrals is provided
@ -303,11 +303,25 @@ Subroutines / functions
.. c:function:: get_mo_bielec_integral_erf
.. c:function:: get_mo_erf_map_size
.. code:: text
double precision function get_mo_bielec_integral_erf(i,j,k,l,map)
integer*8 function get_mo_erf_map_size()
File: :file:`map_integrals_erf.irp.f`
Returns the number of elements in the |MO| map
.. c:function:: get_mo_two_e_integral_erf
.. code:: text
double precision function get_mo_two_e_integral_erf(i,j,k,l,map)
File: :file:`map_integrals_erf.irp.f`
@ -317,11 +331,11 @@ Subroutines / functions
.. c:function:: get_mo_bielec_integrals_erf
.. c:function:: get_mo_two_e_integrals_erf
.. code:: text
subroutine get_mo_bielec_integrals_erf(j,k,l,sze,out_val,map)
subroutine get_mo_two_e_integrals_erf(j,k,l,sze,out_val,map)
File: :file:`map_integrals_erf.irp.f`
@ -331,11 +345,11 @@ Subroutines / functions
.. c:function:: get_mo_bielec_integrals_erf_coulomb_ii
.. c:function:: get_mo_two_e_integrals_erf_coulomb_ii
.. code:: text
subroutine get_mo_bielec_integrals_erf_coulomb_ii(k,l,sze,out_val,map)
subroutine get_mo_two_e_integrals_erf_coulomb_ii(k,l,sze,out_val,map)
File: :file:`map_integrals_erf.irp.f`
@ -347,11 +361,11 @@ Subroutines / functions
.. c:function:: get_mo_bielec_integrals_erf_exch_ii
.. c:function:: get_mo_two_e_integrals_erf_exch_ii
.. code:: text
subroutine get_mo_bielec_integrals_erf_exch_ii(k,l,sze,out_val,map)
subroutine get_mo_two_e_integrals_erf_exch_ii(k,l,sze,out_val,map)
File: :file:`map_integrals_erf.irp.f`
@ -363,11 +377,11 @@ Subroutines / functions
.. c:function:: get_mo_bielec_integrals_erf_i1j1
.. c:function:: get_mo_two_e_integrals_erf_i1j1
.. code:: text
subroutine get_mo_bielec_integrals_erf_i1j1(k,l,sze,out_array,map)
subroutine get_mo_two_e_integrals_erf_i1j1(k,l,sze,out_array,map)
File: :file:`map_integrals_erf.irp.f`
@ -377,11 +391,11 @@ Subroutines / functions
.. c:function:: get_mo_bielec_integrals_erf_ij
.. c:function:: get_mo_two_e_integrals_erf_ij
.. code:: text
subroutine get_mo_bielec_integrals_erf_ij(k,l,sze,out_array,map)
subroutine get_mo_two_e_integrals_erf_ij(k,l,sze,out_array,map)
File: :file:`map_integrals_erf.irp.f`
@ -391,20 +405,6 @@ Subroutines / functions
.. c:function:: get_mo_erf_map_size
.. code:: text
integer*8 function get_mo_erf_map_size()
File: :file:`map_integrals_erf.irp.f`
Returns the number of elements in the |MO| map
.. c:function:: load_mo_integrals_erf
.. code:: text
@ -419,11 +419,11 @@ Subroutines / functions
.. c:function:: mo_bielec_integral_erf
.. c:function:: mo_two_e_integral_erf
.. code:: text
double precision function mo_bielec_integral_erf(i,j,k,l)
double precision function mo_two_e_integral_erf(i,j,k,l)
File: :file:`map_integrals_erf.irp.f`
@ -433,11 +433,11 @@ Subroutines / functions
.. c:function:: mo_bielec_integrals_erf_index
.. c:function:: mo_two_e_integrals_erf_index
.. code:: text
subroutine mo_bielec_integrals_erf_index(i,j,k,l,i1)
subroutine mo_two_e_integrals_erf_index(i,j,k,l,i1)
File: :file:`mo_bi_integrals_erf.irp.f`
@ -461,11 +461,11 @@ Subroutines / functions
.. c:function:: save_erf_bi_elec_integrals_mo
.. c:function:: save_erf_two_e_integrals_mo
.. code:: text
subroutine save_erf_bi_elec_integrals_mo
subroutine save_erf_two_e_integrals_mo
File: :file:`routines_save_integrals_erf.irp.f`
@ -475,11 +475,11 @@ Subroutines / functions
.. c:function:: save_erf_bielec_ints_mo_into_ints_mo
.. c:function:: save_erf_two_e_ints_mo_into_ints_mo
.. code:: text
subroutine save_erf_bielec_ints_mo_into_ints_mo
subroutine save_erf_two_e_ints_mo_into_ints_mo
File: :file:`routines_save_integrals_erf.irp.f`

478
docs/source/modules/mo_two_e_ints.rst
View File

@ -13,10 +13,10 @@ As they have 4 indices and many are zero, they are stored in a map, as defined
in :file:`Utils/map_module.f90`.
To fetch an |AO| integral, use the
`get_ao_bielec_integral(i,j,k,l,ao_integrals_map)` function, and
`get_ao_two_e_integral(i,j,k,l,ao_integrals_map)` function, and
to fetch an |MO| integral, use
`get_mo_bielec_integral(i,j,k,l,mo_integrals_map)` or
`mo_bielec_integral(i,j,k,l)`.
`get_two_e_integral(i,j,k,l,mo_integrals_map)` or
`mo_two_e_integral(i,j,k,l)`.
The conventions are:
@ -138,154 +138,6 @@ Providers
.. c:var:: mo_bielec_integral_jj
.. code:: text
double precision, allocatable :: mo_bielec_integral_jj (mo_num,mo_num)
double precision, allocatable :: mo_bielec_integral_jj_exchange (mo_num,mo_num)
double precision, allocatable :: mo_bielec_integral_jj_anti (mo_num,mo_num)
File: :file:`mo_bi_integrals.irp.f`
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
.. c:var:: mo_bielec_integral_jj_anti
.. code:: text
double precision, allocatable :: mo_bielec_integral_jj (mo_num,mo_num)
double precision, allocatable :: mo_bielec_integral_jj_exchange (mo_num,mo_num)
double precision, allocatable :: mo_bielec_integral_jj_anti (mo_num,mo_num)
File: :file:`mo_bi_integrals.irp.f`
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
.. c:var:: mo_bielec_integral_jj_anti_from_ao
.. code:: text
double precision, allocatable :: mo_bielec_integral_jj_from_ao (mo_num,mo_num)
double precision, allocatable :: mo_bielec_integral_jj_exchange_from_ao (mo_num,mo_num)
double precision, allocatable :: mo_bielec_integral_jj_anti_from_ao (mo_num,mo_num)
File: :file:`mo_bi_integrals.irp.f`
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
.. c:var:: mo_bielec_integral_jj_exchange
.. code:: text
double precision, allocatable :: mo_bielec_integral_jj (mo_num,mo_num)
double precision, allocatable :: mo_bielec_integral_jj_exchange (mo_num,mo_num)
double precision, allocatable :: mo_bielec_integral_jj_anti (mo_num,mo_num)
File: :file:`mo_bi_integrals.irp.f`
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
.. c:var:: mo_bielec_integral_jj_exchange_from_ao
.. code:: text
double precision, allocatable :: mo_bielec_integral_jj_from_ao (mo_num,mo_num)
double precision, allocatable :: mo_bielec_integral_jj_exchange_from_ao (mo_num,mo_num)
double precision, allocatable :: mo_bielec_integral_jj_anti_from_ao (mo_num,mo_num)
File: :file:`mo_bi_integrals.irp.f`
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
.. c:var:: mo_bielec_integral_jj_from_ao
.. code:: text
double precision, allocatable :: mo_bielec_integral_jj_from_ao (mo_num,mo_num)
double precision, allocatable :: mo_bielec_integral_jj_exchange_from_ao (mo_num,mo_num)
double precision, allocatable :: mo_bielec_integral_jj_anti_from_ao (mo_num,mo_num)
File: :file:`mo_bi_integrals.irp.f`
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
.. c:var:: mo_bielec_integral_vv_anti_from_ao
.. code:: text
double precision, allocatable :: mo_bielec_integral_vv_from_ao (mo_num,mo_num)
double precision, allocatable :: mo_bielec_integral_vv_exchange_from_ao (mo_num,mo_num)
double precision, allocatable :: mo_bielec_integral_vv_anti_from_ao (mo_num,mo_num)
File: :file:`mo_bi_integrals.irp.f`
mo_bielec_integral_vv_from_ao(i,j) = J_ij mo_bielec_integral_vv_exchange_from_ao(i,j) = J_ij mo_bielec_integral_vv_anti_from_ao(i,j) = J_ij - K_ij but only for the virtual orbitals
.. c:var:: mo_bielec_integral_vv_exchange_from_ao
.. code:: text
double precision, allocatable :: mo_bielec_integral_vv_from_ao (mo_num,mo_num)
double precision, allocatable :: mo_bielec_integral_vv_exchange_from_ao (mo_num,mo_num)
double precision, allocatable :: mo_bielec_integral_vv_anti_from_ao (mo_num,mo_num)
File: :file:`mo_bi_integrals.irp.f`
mo_bielec_integral_vv_from_ao(i,j) = J_ij mo_bielec_integral_vv_exchange_from_ao(i,j) = J_ij mo_bielec_integral_vv_anti_from_ao(i,j) = J_ij - K_ij but only for the virtual orbitals
.. c:var:: mo_bielec_integral_vv_from_ao
.. code:: text
double precision, allocatable :: mo_bielec_integral_vv_from_ao (mo_num,mo_num)
double precision, allocatable :: mo_bielec_integral_vv_exchange_from_ao (mo_num,mo_num)
double precision, allocatable :: mo_bielec_integral_vv_anti_from_ao (mo_num,mo_num)
File: :file:`mo_bi_integrals.irp.f`
mo_bielec_integral_vv_from_ao(i,j) = J_ij mo_bielec_integral_vv_exchange_from_ao(i,j) = J_ij mo_bielec_integral_vv_anti_from_ao(i,j) = J_ij - K_ij but only for the virtual orbitals
.. c:var:: mo_bielec_integrals_in_map
.. code:: text
logical :: mo_bielec_integrals_in_map
File: :file:`mo_bi_integrals.irp.f`
If True, the map of MO bielectronic integrals is provided
.. c:var:: mo_integrals_cache
.. code:: text
@ -376,6 +228,154 @@ Providers
.. c:var:: mo_two_e_integral_jj_from_ao
.. code:: text
double precision, allocatable :: mo_two_e_integral_jj_from_ao (mo_num,mo_num)
double precision, allocatable :: mo_two_e_integrals_jj_exchange_from_ao (mo_num,mo_num)
double precision, allocatable :: mo_two_e_integrals_jj_anti_from_ao (mo_num,mo_num)
File: :file:`mo_bi_integrals.irp.f`
mo_two_e_integral_jj_from_ao(i,j) = J_ij mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij
.. c:var:: mo_two_e_integrals_in_map
.. code:: text
logical :: mo_two_e_integrals_in_map
File: :file:`mo_bi_integrals.irp.f`
If True, the map of MO two-electron integrals is provided
.. c:var:: mo_two_e_integrals_jj
.. code:: text
double precision, allocatable :: mo_two_e_integrals_jj (mo_num,mo_num)
double precision, allocatable :: mo_two_e_integrals_jj_exchange (mo_num,mo_num)
double precision, allocatable :: mo_two_e_integrals_jj_anti (mo_num,mo_num)
File: :file:`mo_bi_integrals.irp.f`
mo_two_e_integrals_jj(i,j) = J_ij mo_two_e_integrals_jj_exchange(i,j) = K_ij mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij
.. c:var:: mo_two_e_integrals_jj_anti
.. code:: text
double precision, allocatable :: mo_two_e_integrals_jj (mo_num,mo_num)
double precision, allocatable :: mo_two_e_integrals_jj_exchange (mo_num,mo_num)
double precision, allocatable :: mo_two_e_integrals_jj_anti (mo_num,mo_num)
File: :file:`mo_bi_integrals.irp.f`
mo_two_e_integrals_jj(i,j) = J_ij mo_two_e_integrals_jj_exchange(i,j) = K_ij mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij
.. c:var:: mo_two_e_integrals_jj_anti_from_ao
.. code:: text
double precision, allocatable :: mo_two_e_integral_jj_from_ao (mo_num,mo_num)
double precision, allocatable :: mo_two_e_integrals_jj_exchange_from_ao (mo_num,mo_num)
double precision, allocatable :: mo_two_e_integrals_jj_anti_from_ao (mo_num,mo_num)
File: :file:`mo_bi_integrals.irp.f`
mo_two_e_integral_jj_from_ao(i,j) = J_ij mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij
.. c:var:: mo_two_e_integrals_jj_exchange
.. code:: text
double precision, allocatable :: mo_two_e_integrals_jj (mo_num,mo_num)
double precision, allocatable :: mo_two_e_integrals_jj_exchange (mo_num,mo_num)
double precision, allocatable :: mo_two_e_integrals_jj_anti (mo_num,mo_num)
File: :file:`mo_bi_integrals.irp.f`
mo_two_e_integrals_jj(i,j) = J_ij mo_two_e_integrals_jj_exchange(i,j) = K_ij mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij
.. c:var:: mo_two_e_integrals_jj_exchange_from_ao
.. code:: text
double precision, allocatable :: mo_two_e_integral_jj_from_ao (mo_num,mo_num)
double precision, allocatable :: mo_two_e_integrals_jj_exchange_from_ao (mo_num,mo_num)
double precision, allocatable :: mo_two_e_integrals_jj_anti_from_ao (mo_num,mo_num)
File: :file:`mo_bi_integrals.irp.f`
mo_two_e_integral_jj_from_ao(i,j) = J_ij mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij
.. c:var:: mo_two_e_integrals_vv_anti_from_ao
.. code:: text
double precision, allocatable :: mo_two_e_integrals_vv_from_ao (mo_num,mo_num)
double precision, allocatable :: mo_two_e_integrals_vv_exchange_from_ao (mo_num,mo_num)
double precision, allocatable :: mo_two_e_integrals_vv_anti_from_ao (mo_num,mo_num)
File: :file:`mo_bi_integrals.irp.f`
mo_two_e_integrals_vv_from_ao(i,j) = J_ij mo_two_e_integrals_vv_exchange_from_ao(i,j) = J_ij mo_two_e_integrals_vv_anti_from_ao(i,j) = J_ij - K_ij but only for the virtual orbitals
.. c:var:: mo_two_e_integrals_vv_exchange_from_ao
.. code:: text
double precision, allocatable :: mo_two_e_integrals_vv_from_ao (mo_num,mo_num)
double precision, allocatable :: mo_two_e_integrals_vv_exchange_from_ao (mo_num,mo_num)
double precision, allocatable :: mo_two_e_integrals_vv_anti_from_ao (mo_num,mo_num)
File: :file:`mo_bi_integrals.irp.f`
mo_two_e_integrals_vv_from_ao(i,j) = J_ij mo_two_e_integrals_vv_exchange_from_ao(i,j) = J_ij mo_two_e_integrals_vv_anti_from_ao(i,j) = J_ij - K_ij but only for the virtual orbitals
.. c:var:: mo_two_e_integrals_vv_from_ao
.. code:: text
double precision, allocatable :: mo_two_e_integrals_vv_from_ao (mo_num,mo_num)
double precision, allocatable :: mo_two_e_integrals_vv_exchange_from_ao (mo_num,mo_num)
double precision, allocatable :: mo_two_e_integrals_vv_anti_from_ao (mo_num,mo_num)
File: :file:`mo_bi_integrals.irp.f`
mo_two_e_integrals_vv_from_ao(i,j) = J_ij mo_two_e_integrals_vv_exchange_from_ao(i,j) = J_ij mo_two_e_integrals_vv_anti_from_ao(i,j) = J_ij - K_ij but only for the virtual orbitals
Subroutines / functions
-----------------------
@ -451,90 +451,6 @@ Subroutines / functions
.. c:function:: get_mo_bielec_integral
.. code:: text
double precision function get_mo_bielec_integral(i,j,k,l,map)
File: :file:`map_integrals.irp.f`
Returns one integral <ij|kl> in the MO basis
.. c:function:: get_mo_bielec_integrals
.. code:: text
subroutine get_mo_bielec_integrals(j,k,l,sze,out_val,map)
File: :file:`map_integrals.irp.f`
Returns multiple integrals <ij|kl> in the MO basis, all i for j,k,l fixed.
.. c:function:: get_mo_bielec_integrals_coulomb_ii
.. code:: text
subroutine get_mo_bielec_integrals_coulomb_ii(k,l,sze,out_val,map)
File: :file:`map_integrals.irp.f`
Returns multiple integrals <ki|li> k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1) for k,l fixed.
.. c:function:: get_mo_bielec_integrals_exch_ii
.. code:: text
subroutine get_mo_bielec_integrals_exch_ii(k,l,sze,out_val,map)
File: :file:`map_integrals.irp.f`
Returns multiple integrals <ki|il> k(1)i(2) 1/r12 i(1)l(2) :: out_val(i1) for k,l fixed.
.. c:function:: get_mo_bielec_integrals_i1j1
.. code:: text
subroutine get_mo_bielec_integrals_i1j1(k,l,sze,out_array,map)
File: :file:`map_integrals.irp.f`
Returns multiple integrals <ik|jl> in the MO basis, all i(1)j(1) 1/r12 k(2)l(2) i, j for k,l fixed.
.. c:function:: get_mo_bielec_integrals_ij
.. code:: text
subroutine get_mo_bielec_integrals_ij(k,l,sze,out_array,map)
File: :file:`map_integrals.irp.f`
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.
.. c:function:: get_mo_map_size
.. code:: text
@ -549,6 +465,90 @@ Subroutines / functions
.. c:function:: get_mo_two_e_integrals
.. code:: text
subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map)
File: :file:`map_integrals.irp.f`
Returns multiple integrals <ij|kl> in the MO basis, all i for j,k,l fixed.
.. c:function:: get_mo_two_e_integrals_coulomb_ii
.. code:: text
subroutine get_mo_two_e_integrals_coulomb_ii(k,l,sze,out_val,map)
File: :file:`map_integrals.irp.f`
Returns multiple integrals <ki|li> k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1) for k,l fixed.
.. c:function:: get_mo_two_e_integrals_exch_ii
.. code:: text
subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map)
File: :file:`map_integrals.irp.f`
Returns multiple integrals <ki|il> k(1)i(2) 1/r12 i(1)l(2) :: out_val(i1) for k,l fixed.
.. c:function:: get_mo_two_e_integrals_i1j1
.. code:: text
subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map)
File: :file:`map_integrals.irp.f`
Returns multiple integrals <ik|jl> in the MO basis, all i(1)j(1) 1/r12 k(2)l(2) i, j for k,l fixed.
.. c:function:: get_mo_two_e_integrals_ij
.. code:: text
subroutine get_mo_two_e_integrals_ij(k,l,sze,out_array,map)
File: :file:`map_integrals.irp.f`
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.
.. c:function:: get_two_e_integral
.. code:: text
double precision function get_two_e_integral(i,j,k,l,map)
File: :file:`map_integrals.irp.f`
Returns one integral <ij|kl> in the MO basis
.. c:function:: load_mo_integrals
.. code:: text
@ -563,11 +563,11 @@ Subroutines / functions
.. c:function:: mo_bielec_integral
.. c:function:: mo_two_e_integral
.. code:: text
double precision function mo_bielec_integral(i,j,k,l)
double precision function mo_two_e_integral(i,j,k,l)
File: :file:`map_integrals.irp.f`
@ -577,11 +577,11 @@ Subroutines / functions
.. c:function:: mo_bielec_integrals_index
.. c:function:: mo_two_e_integrals_index
.. code:: text
subroutine mo_bielec_integrals_index(i,j,k,l,i1)
subroutine mo_two_e_integrals_index(i,j,k,l,i1)
File: :file:`mo_bi_integrals.irp.f`

2
docs/source/modules/tools.rst
View File

@ -189,7 +189,7 @@ Subroutines / functions
File: :file:`write_integrals_erf.irp.f`
Saves the bielec erf integrals into the EZFIO
Saves the two-electron erf integrals into the EZFIO

184
docs/source/programmers_guide/index_providers.rst
View File

@ -5,12 +5,6 @@ Index of Providers
* :c:data:`abs_psi_coef_min`
* :c:data:`alpha_knowles`
* :c:data:`angular_quadrature_points`
* :c:data:`ao_bi_elec_integral_alpha`
* :c:data:`ao_bi_elec_integral_beta`
* :c:data:`ao_bielec_integral_erf_schwartz`
* :c:data:`ao_bielec_integral_schwartz`
* :c:data:`ao_bielec_integrals_erf_in_map`
* :c:data:`ao_bielec_integrals_in_map`
* :c:data:`ao_cart_to_sphe_coef`
* :c:data:`ao_cart_to_sphe_inv`
* :c:data:`ao_cart_to_sphe_num`
@ -44,6 +38,8 @@ Index of Providers
* :c:data:`ao_integrals_erf_cache_min`
* :c:data:`ao_integrals_erf_map`
* :c:data:`ao_integrals_map`
* :c:data:`ao_integrals_n_e`
* :c:data:`ao_integrals_n_e_per_atom`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_kinetic_integrals`
* :c:data:`ao_l`
@ -52,8 +48,6 @@ Index of Providers
* :c:data:`ao_l_max`
* :c:data:`ao_md5`
* :c:data:`ao_nucl`
* :c:data:`ao_nucl_elec_integrals`
* :c:data:`ao_nucl_elec_integrals_per_atom`
* :c:data:`ao_num`
* :c:data:`ao_one_e_integrals`
* :c:data:`ao_one_e_integrals_diag`
@ -82,6 +76,12 @@ Index of Providers
* :c:data:`ao_spread_x`
* :c:data:`ao_spread_y`
* :c:data:`ao_spread_z`
* :c:data:`ao_two_e_integral_alpha`
* :c:data:`ao_two_e_integral_beta`
* :c:data:`ao_two_e_integral_erf_schwartz`
* :c:data:`ao_two_e_integral_schwartz`
* :c:data:`ao_two_e_integrals_erf_in_map`
* :c:data:`ao_two_e_integrals_in_map`
* :c:data:`aos_dsr_vc_alpha_pbe_w`
* :c:data:`aos_dsr_vc_beta_pbe_w`
* :c:data:`aos_dsr_vx_alpha_pbe_w`
@ -113,7 +113,6 @@ Index of Providers
* :c:data:`aos_vx_beta_lda_w`
* :c:data:`aos_vx_beta_pbe_w`
* :c:data:`barycentric_electronic_energy`
* :c:data:`bi_elec_ref_bitmask_energy`
* :c:data:`big_array_coulomb_integrals`
* :c:data:`big_array_exchange_integrals`
* :c:data:`binom`
@ -165,8 +164,6 @@ Index of Providers
* :c:data:`dft_type`
* :c:data:`diag_algorithm`
* :c:data:`diagonal_h_matrix_on_psi_det`
* :c:data:`disk_access_ao_integrals_erf`
* :c:data:`disk_access_mo_integrals_erf`
* :c:data:`disk_access_nuclear_repulsion`
* :c:data:`disk_based_davidson`
* :c:data:`distributed_davidson`
@ -244,8 +241,8 @@ Index of Providers
* :c:data:`generators_bitmask_restart`
* :c:data:`gga_sr_type_functionals`
* :c:data:`gga_type_functionals`
* :c:data:`give_polynom_mult_center_mono_elec_erf`
* :c:data:`give_polynom_mult_center_mono_elec_erf_opt`
* :c:data:`give_polynomial_mult_center_one_e_erf`
* :c:data:`give_polynomial_mult_center_one_e_erf_opt`
* :c:data:`grad_aos_dsr_vc_alpha_pbe_w`
* :c:data:`grad_aos_dsr_vc_beta_pbe_w`
* :c:data:`grad_aos_dsr_vx_alpha_pbe_w`
@ -275,11 +272,11 @@ Index of Providers
* :c:data:`i_x1_new`
* :c:data:`i_x1_pol_mult_a1`
* :c:data:`i_x1_pol_mult_a2`
* :c:data:`i_x1_pol_mult_mono_elec`
* :c:data:`i_x1_pol_mult_one_e`
* :c:data:`i_x1_pol_mult_recurs`
* :c:data:`i_x2_new`
* :c:data:`i_x2_pol_mult`
* :c:data:`i_x2_pol_mult_mono_elec`
* :c:data:`i_x2_pol_mult_one_e`
* :c:data:`idx_cas`
* :c:data:`idx_non_cas`
* :c:data:`inact_bitmask`
@ -300,7 +297,6 @@ Index of Providers
* :c:data:`inv_selectors_coef_hf`
* :c:data:`inv_selectors_coef_hf_squared`
* :c:data:`io_ao_integrals_e_n`
* :c:data:`io_ao_integrals_erf`
* :c:data:`io_ao_integrals_kinetic`
* :c:data:`io_ao_integrals_overlap`
* :c:data:`io_ao_integrals_pseudo`
@ -308,7 +304,6 @@ Index of Providers
* :c:data:`io_ao_two_e_integrals`
* :c:data:`io_ao_two_e_integrals_erf`
* :c:data:`io_mo_integrals_e_n`
* :c:data:`io_mo_integrals_erf`
* :c:data:`io_mo_integrals_kinetic`
* :c:data:`io_mo_integrals_pseudo`
* :c:data:`io_mo_one_e_integrals`
@ -316,7 +311,6 @@ Index of Providers
* :c:data:`io_mo_two_e_integrals_erf`
* :c:data:`iradix_sort`
* :c:data:`iradix_sort_big`
* :c:data:`kinetic_ref_bitmask_energy`
* :c:data:`ks_energy`
* :c:data:`l_to_charater`
* :c:data:`level_shift`
@ -336,17 +330,6 @@ Index of Providers
* :c:data:`max_degree_exc`
* :c:data:`max_dim_diis`
* :c:data:`max_exc_pert`
* :c:data:`mo_bielec_integral_jj`
* :c:data:`mo_bielec_integral_jj_anti`
* :c:data:`mo_bielec_integral_jj_anti_from_ao`
* :c:data:`mo_bielec_integral_jj_exchange`
* :c:data:`mo_bielec_integral_jj_exchange_from_ao`
* :c:data:`mo_bielec_integral_jj_from_ao`
* :c:data:`mo_bielec_integral_vv_anti_from_ao`
* :c:data:`mo_bielec_integral_vv_exchange_from_ao`
* :c:data:`mo_bielec_integral_vv_from_ao`
* :c:data:`mo_bielec_integrals_erf_in_map`
* :c:data:`mo_bielec_integrals_in_map`
* :c:data:`mo_class`
* :c:data:`mo_coef`
* :c:data:`mo_coef_begin_iteration`
@ -367,14 +350,14 @@ Index of Providers
* :c:data:`mo_integrals_erf_cache_min`
* :c:data:`mo_integrals_erf_map`
* :c:data:`mo_integrals_map`
* :c:data:`mo_integrals_n_e`
* :c:data:`mo_integrals_n_e_per_atom`
* :c:data:`mo_integrals_threshold`
* :c:data:`mo_kinetic_integrals`
* :c:data:`mo_label`
* :c:data:`mo_mono_elec_integrals`
* :c:data:`mo_nucl_elec_integrals`
* :c:data:`mo_nucl_elec_integrals_per_atom`
* :c:data:`mo_num`
* :c:data:`mo_occ`
* :c:data:`mo_one_e_integrals`
* :c:data:`mo_overlap`
* :c:data:`mo_pseudo_integrals`
* :c:data:`mo_spread_x`
@ -386,7 +369,17 @@ Index of Providers
* :c:data:`mo_two_e_int_erf_jj_exchange`
* :c:data:`mo_two_e_int_erf_jj_exchange_from_ao`
* :c:data:`mo_two_e_int_erf_jj_from_ao`
* :c:data:`mono_elec_ref_bitmask_energy`
* :c:data:`mo_two_e_integral_jj_from_ao`
* :c:data:`mo_two_e_integrals_erf_in_map`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`mo_two_e_integrals_jj`
* :c:data:`mo_two_e_integrals_jj_anti`
* :c:data:`mo_two_e_integrals_jj_anti_from_ao`
* :c:data:`mo_two_e_integrals_jj_exchange`
* :c:data:`mo_two_e_integrals_jj_exchange_from_ao`
* :c:data:`mo_two_e_integrals_vv_anti_from_ao`
* :c:data:`mo_two_e_integrals_vv_exchange_from_ao`
* :c:data:`mo_two_e_integrals_vv_from_ao`
* :c:data:`mos_grad_in_r_array`
* :c:data:`mos_in_r_array`
* :c:data:`mos_in_r_array_transp`
@ -456,7 +449,6 @@ Index of Providers
* :c:data:`nucl_dist_vec_x`
* :c:data:`nucl_dist_vec_y`
* :c:data:`nucl_dist_vec_z`
* :c:data:`nucl_elec_ref_bitmask_energy`
* :c:data:`nucl_label`
* :c:data:`nucl_list_shell_aos`
* :c:data:`nucl_n_aos`
@ -584,8 +576,8 @@ Index of Providers
* :c:data:`psi_dft_energy_kinetic`
* :c:data:`psi_dft_energy_nuclear_elec`
* :c:data:`psi_energy`
* :c:data:`psi_energy_bielec`
* :c:data:`psi_energy_h_core`
* :c:data:`psi_energy_two_e`
* :c:data:`psi_energy_with_nucl_rep`
* :c:data:`psi_non_cas`
* :c:data:`psi_non_cas_coef`
@ -619,7 +611,6 @@ Index of Providers
* :c:data:`qp_max_mem`
* :c:data:`qp_run_address`
* :c:data:`read_ao_integrals_e_n`
* :c:data:`read_ao_integrals_erf`
* :c:data:`read_ao_integrals_kinetic`
* :c:data:`read_ao_integrals_overlap`
* :c:data:`read_ao_integrals_pseudo`
@ -627,7 +618,6 @@ Index of Providers
* :c:data:`read_ao_two_e_integrals`
* :c:data:`read_ao_two_e_integrals_erf`
* :c:data:`read_mo_integrals_e_n`
* :c:data:`read_mo_integrals_erf`
* :c:data:`read_mo_integrals_kinetic`
* :c:data:`read_mo_integrals_pseudo`
* :c:data:`read_mo_one_e_integrals`
@ -641,7 +631,11 @@ Index of Providers
* :c:data:`rec_i8_quicksort`
* :c:data:`rec_i_quicksort`
* :c:data:`ref_bitmask`
* :c:data:`ref_bitmask_e_n_energy`
* :c:data:`ref_bitmask_energy`
* :c:data:`ref_bitmask_kinetic_energy`
* :c:data:`ref_bitmask_one_e_energy`
* :c:data:`ref_bitmask_two_e_energy`
* :c:data:`ref_closed_shell_bitmask`
* :c:data:`reunion_of_bitmask`
* :c:data:`reunion_of_cas_inact_bitmask`
@ -707,7 +701,6 @@ Index of Providers
* :c:data:`weights_angular_integration_lebedev`
* :c:data:`weights_angular_points`
* :c:data:`write_ao_integrals_e_n`
* :c:data:`write_ao_integrals_erf`
* :c:data:`write_ao_integrals_kinetic`
* :c:data:`write_ao_integrals_overlap`
* :c:data:`write_ao_integrals_pseudo`
@ -715,7 +708,6 @@ Index of Providers
* :c:data:`write_ao_two_e_integrals`
* :c:data:`write_ao_two_e_integrals_erf`
* :c:data:`write_mo_integrals_e_n`
* :c:data:`write_mo_integrals_erf`
* :c:data:`write_mo_integrals_kinetic`
* :c:data:`write_mo_integrals_pseudo`
* :c:data:`write_mo_one_e_integrals`
@ -738,9 +730,9 @@ Index of Subroutines/Functions
* :c:func:`a_coef`
* :c:func:`a_operator`
* :c:func:`a_operator_bielec`
* :c:func:`a_operator_two_e`
* :c:func:`ac_operator`
* :c:func:`ac_operator_bielec`
* :c:func:`ac_operator_two_e`
* :c:func:`add_integrals_to_map`
* :c:func:`add_integrals_to_map_erf`
* :c:func:`add_integrals_to_map_no_exit_34`
@ -749,22 +741,22 @@ Index of Subroutines/Functions
* :c:func:`add_poly_multiply`
* :c:func:`add_task_to_taskserver`
* :c:func:`add_to_selection_buffer`
* :c:func:`ao_bielec_integral`
* :c:func:`ao_bielec_integral_erf`
* :c:func:`ao_bielec_integral_schwartz_accel`
* :c:func:`ao_bielec_integral_schwartz_accel_erf`
* :c:func:`ao_bielec_integrals_erf_in_map_collector`
* :c:func:`ao_bielec_integrals_erf_in_map_slave`
* :c:func:`ao_bielec_integrals_erf_in_map_slave_inproc`
* :c:func:`ao_bielec_integrals_erf_in_map_slave_tcp`
* :c:func:`ao_bielec_integrals_in_map_collector`
* :c:func:`ao_bielec_integrals_in_map_slave`
* :c:func:`ao_bielec_integrals_in_map_slave_inproc`
* :c:func:`ao_bielec_integrals_in_map_slave_tcp`
* :c:func:`ao_l4`
* :c:func:`ao_ortho_cano_to_ao`
* :c:func:`ao_power_index`
* :c:func:`ao_to_mo`
* :c:func:`ao_two_e_integral`
* :c:func:`ao_two_e_integral_erf`
* :c:func:`ao_two_e_integral_schwartz_accel`
* :c:func:`ao_two_e_integral_schwartz_accel_erf`
* :c:func:`ao_two_e_integrals_erf_in_map_collector`
* :c:func:`ao_two_e_integrals_erf_in_map_slave`
* :c:func:`ao_two_e_integrals_erf_in_map_slave_inproc`
* :c:func:`ao_two_e_integrals_erf_in_map_slave_tcp`
* :c:func:`ao_two_e_integrals_in_map_collector`
* :c:func:`ao_two_e_integrals_in_map_slave`
* :c:func:`ao_two_e_integrals_in_map_slave_inproc`
* :c:func:`ao_two_e_integrals_in_map_slave_tcp`
* :c:func:`ao_value`
* :c:func:`apply_excitation`
* :c:func:`apply_hole`
@ -776,8 +768,6 @@ Index of Subroutines/Functions
* :c:func:`au0_h_au0`
* :c:func:`b_coef`
* :c:func:`berf`
* :c:func:`bielec_integrals_index`
* :c:func:`bielec_integrals_index_reverse`
* :c:func:`binom_func`
* :c:func:`bitstring_to_hexa`
* :c:func:`bitstring_to_list`
@ -799,10 +789,10 @@ Index of Subroutines/Functions
* :c:func:`clear_bit_to_integer`
* :c:func:`clear_mo_erf_map`
* :c:func:`clear_mo_map`
* :c:func:`compute_ao_bielec_integrals`
* :c:func:`compute_ao_bielec_integrals_erf`
* :c:func:`compute_ao_integrals_erf_jl`
* :c:func:`compute_ao_integrals_jl`
* :c:func:`compute_ao_two_e_integrals`
* :c:func:`compute_ao_two_e_integrals_erf`
* :c:func:`connect_to_taskserver`
* :c:func:`connected_to_ref`
* :c:func:`connected_to_ref_by_mono`
@ -845,7 +835,7 @@ Index of Subroutines/Functions
* :c:func:`diag_h_mat_elem`
* :c:func:`diag_h_mat_elem_au0_h_au0`
* :c:func:`diag_h_mat_elem_fock`
* :c:func:`diag_h_mat_elem_monoelec`
* :c:func:`diag_h_mat_elem_one_e`
* :c:func:`diag_s_mat_elem`
* :c:func:`diag_wee_mat_elem`
* :c:func:`diagonalize_ci`
@ -929,14 +919,14 @@ Index of Subroutines/Functions
* :c:func:`get_all_spin_singles_and_doubles_4`
* :c:func:`get_all_spin_singles_and_doubles_n_int`
* :c:func:`get_all_spin_singles_n_int`
* :c:func:`get_ao_bielec_integral`
* :c:func:`get_ao_bielec_integral_erf`
* :c:func:`get_ao_bielec_integrals`
* :c:func:`get_ao_bielec_integrals_erf`
* :c:func:`get_ao_bielec_integrals_erf_non_zero`
* :c:func:`get_ao_bielec_integrals_non_zero`
* :c:func:`get_ao_erf_map_size`
* :c:func:`get_ao_map_size`
* :c:func:`get_ao_two_e_integral`
* :c:func:`get_ao_two_e_integral_erf`
* :c:func:`get_ao_two_e_integrals`
* :c:func:`get_ao_two_e_integrals_erf`
* :c:func:`get_ao_two_e_integrals_erf_non_zero`
* :c:func:`get_ao_two_e_integrals_non_zero`
* :c:func:`get_d0`
* :c:func:`get_d1`
* :c:func:`get_d2`
@ -959,20 +949,19 @@ Index of Subroutines/Functions
* :c:func:`get_m1`
* :c:func:`get_m2`
* :c:func:`get_mask_phase`
* :c:func:`get_mo_bielec_integral`
* :c:func:`get_mo_bielec_integral_erf`
* :c:func:`get_mo_bielec_integrals`
* :c:func:`get_mo_bielec_integrals_coulomb_ii`
* :c:func:`get_mo_bielec_integrals_erf`
* :c:func:`get_mo_bielec_integrals_erf_coulomb_ii`
* :c:func:`get_mo_bielec_integrals_erf_exch_ii`
* :c:func:`get_mo_bielec_integrals_erf_i1j1`
* :c:func:`get_mo_bielec_integrals_erf_ij`
* :c:func:`get_mo_bielec_integrals_exch_ii`
* :c:func:`get_mo_bielec_integrals_i1j1`
* :c:func:`get_mo_bielec_integrals_ij`
* :c:func:`get_mo_erf_map_size`
* :c:func:`get_mo_map_size`
* :c:func:`get_mo_two_e_integral_erf`
* :c:func:`get_mo_two_e_integrals`
* :c:func:`get_mo_two_e_integrals_coulomb_ii`
* :c:func:`get_mo_two_e_integrals_erf`
* :c:func:`get_mo_two_e_integrals_erf_coulomb_ii`
* :c:func:`get_mo_two_e_integrals_erf_exch_ii`
* :c:func:`get_mo_two_e_integrals_erf_i1j1`
* :c:func:`get_mo_two_e_integrals_erf_ij`
* :c:func:`get_mo_two_e_integrals_exch_ii`
* :c:func:`get_mo_two_e_integrals_i1j1`
* :c:func:`get_mo_two_e_integrals_ij`
* :c:func:`get_mono_excitation`
* :c:func:`get_mono_excitation_from_fock`
* :c:func:`get_mono_excitation_spin`
@ -983,6 +972,7 @@ Index of Subroutines/Functions
* :c:func:`get_s2`
* :c:func:`get_task_from_taskserver`
* :c:func:`get_tasks_from_taskserver`
* :c:func:`get_two_e_integral`
* :c:func:`get_uj_s2_ui`
* :c:func:`getmobiles`
* :c:func:`getunitandopen`
@ -997,8 +987,8 @@ Index of Subroutines/Functions
* :c:func:`give_explicit_poly_and_gaussian`
* :c:func:`give_explicit_poly_and_gaussian_double`
* :c:func:`give_explicit_poly_and_gaussian_x`
* :c:func:`give_polynom_mult_center_mono_elec`
* :c:func:`give_polynom_mult_center_x`
* :c:func:`give_polynomial_mult_center_one_e`
* :c:func:`gpw`
* :c:func:`grad_rho_ab_to_grad_rho_oc`
* :c:func:`gser`
@ -1012,13 +1002,6 @@ Index of Subroutines/Functions
* :c:func:`h_apply_cisd_diexcorg`
* :c:func:`h_apply_cisd_diexcp`
* :c:func:`h_apply_cisd_monoexc`
* :c:func:`h_s2_u_0_bielec_nstates_openmp`
* :c:func:`h_s2_u_0_bielec_nstates_openmp_work`
* :c:func:`h_s2_u_0_bielec_nstates_openmp_work_1`
* :c:func:`h_s2_u_0_bielec_nstates_openmp_work_2`
* :c:func:`h_s2_u_0_bielec_nstates_openmp_work_3`
* :c:func:`h_s2_u_0_bielec_nstates_openmp_work_4`
* :c:func:`h_s2_u_0_bielec_nstates_openmp_work_n_int`
* :c:func:`h_s2_u_0_nstates_openmp`
* :c:func:`h_s2_u_0_nstates_openmp_work`
* :c:func:`h_s2_u_0_nstates_openmp_work_1`
@ -1027,6 +1010,13 @@ Index of Subroutines/Functions
* :c:func:`h_s2_u_0_nstates_openmp_work_4`
* :c:func:`h_s2_u_0_nstates_openmp_work_n_int`
* :c:func:`h_s2_u_0_nstates_zmq`
* :c:func:`h_s2_u_0_two_e_nstates_openmp`
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work`
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_1`
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_2`
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_3`
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_4`
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_n_int`
* :c:func:`hcore_guess`
* :c:func:`heap_dsort`
* :c:func:`heap_dsort_big`
@ -1047,13 +1037,13 @@ Index of Subroutines/Functions
* :c:func:`i8set_order_big`
* :c:func:`i8sort`
* :c:func:`i_h_j`
* :c:func:`i_h_j_bielec`
* :c:func:`i_h_j_double_alpha_beta`
* :c:func:`i_h_j_double_spin`
* :c:func:`i_h_j_mono_spin`
* :c:func:`i_h_j_mono_spin_monoelec`
* :c:func:`i_h_j_monoelec`
* :c:func:`i_h_j_mono_spin_one_e`
* :c:func:`i_h_j_one_e`
* :c:func:`i_h_j_s2`
* :c:func:`i_h_j_two_e`
* :c:func:`i_h_j_verbose`
* :c:func:`i_h_psi`
* :c:func:`i_h_psi_minilist`
@ -1116,11 +1106,11 @@ Index of Subroutines/Functions
* :c:func:`mo_as_eigvectors_of_mo_matrix`
* :c:func:`mo_as_svd_vectors_of_mo_matrix`
* :c:func:`mo_as_svd_vectors_of_mo_matrix_eig`
* :c:func:`mo_bielec_integral`
* :c:func:`mo_bielec_integral_erf`
* :c:func:`mo_bielec_integrals_erf_index`
* :c:func:`mo_bielec_integrals_index`
* :c:func:`mo_to_ao`
* :c:func:`mo_two_e_integral`
* :c:func:`mo_two_e_integral_erf`
* :c:func:`mo_two_e_integrals_erf_index`
* :c:func:`mo_two_e_integrals_index`
* :c:func:`modify_bitmasks_for_hole`
* :c:func:`modify_bitmasks_for_hole_in_out`
* :c:func:`modify_bitmasks_for_particl`
@ -1243,10 +1233,10 @@ Index of Subroutines/Functions
* :c:func:`s2_u_0`
* :c:func:`s2_u_0_nstates`
* :c:func:`sabpartial`
* :c:func:`save_erf_bi_elec_integrals_ao`
* :c:func:`save_erf_bi_elec_integrals_mo`
* :c:func:`save_erf_bielec_ints_ao_into_ints_ao`
* :c:func:`save_erf_bielec_ints_mo_into_ints_mo`
* :c:func:`save_erf_two_e_integrals_ao`
* :c:func:`save_erf_two_e_integrals_mo`
* :c:func:`save_erf_two_e_ints_ao_into_ints_ao`
* :c:func:`save_erf_two_e_ints_mo_into_ints_mo`
* :c:func:`save_iterations`
* :c:func:`save_mos`
* :c:func:`save_mos_truncated`
@ -1295,8 +1285,10 @@ Index of Subroutines/Functions
* :c:func:`tasks_done_to_taskserver`
* :c:func:`testteethbuilding`
* :c:func:`total_memory`
* :c:func:`two_e_integrals_index`
* :c:func:`two_e_integrals_index_reverse`
* :c:func:`u_0_h_u_0`
* :c:func:`u_0_h_u_0_bielec`
* :c:func:`u_0_h_u_0_two_e`
* :c:func:`u_0_s2_u_0`
* :c:func:`u_dot_u`
* :c:func:`u_dot_v`

6
scripts/qp_name
View File

@ -62,7 +62,11 @@ def main(arguments):
sys.exit(1)
# Now search in all the files
print "Replacing..."
if arguments["--rename"]:
print "Replacing..."
else:
print "Searching..."
name = re.compile(r"\b"+arguments["<name>"]+r"\b", re.IGNORECASE)
for mod in all_modules:

2
src/ao_one_e_ints/ao_one_e_ints.irp.f
View File

@ -9,7 +9,7 @@
IF (read_ao_one_e_integrals) THEN
call ezfio_get_ao_one_e_ints_ao_one_e_integrals(ao_one_e_integrals)
ELSE
ao_one_e_integrals = ao_nucl_elec_integrals + ao_kinetic_integrals
ao_one_e_integrals = ao_integrals_n_e + ao_kinetic_integrals
IF (DO_PSEUDO) THEN
ao_one_e_integrals += ao_pseudo_integrals

20
src/ao_one_e_ints/pot_ao_erf_ints.irp.f
View File

@ -103,9 +103,9 @@ double precision function NAI_pol_mult_erf(A_center,B_center,power_A,power_B,alp
return
endif
! call give_polynom_mult_center_mono_elec_erf(A_center,B_center,alpha,beta,power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in)
! call give_polynomial_mult_center_one_e_erf(A_center,B_center,alpha,beta,power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in)
p_new = p_new * p_new
call give_polynom_mult_center_mono_elec_erf_opt(A_center,B_center,alpha,beta,power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in,p,p_inv,p_inv_2,p_new,P_center)
call give_polynomial_mult_center_one_e_erf_opt(A_center,B_center,alpha,beta,power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in,p,p_inv,p_inv_2,p_new,P_center)
if(n_pt_out<0)then
@ -123,7 +123,7 @@ double precision function NAI_pol_mult_erf(A_center,B_center,power_A,power_B,alp
end
subroutine give_polynom_mult_center_mono_elec_erf_opt(A_center,B_center,alpha,beta,&
subroutine give_polynomial_mult_center_one_e_erf_opt(A_center,B_center,alpha,beta,&
power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in,p,p_inv,p_inv_2,p_new,P_center)
BEGIN_DOC
! Returns the explicit polynomial in terms of the $t$ variable of the following polynomial:
@ -176,7 +176,7 @@ subroutine give_polynom_mult_center_mono_elec_erf_opt(A_center,B_center,alpha,be
n_pt3 = n_pt_in
a_x = power_A(1)
b_x = power_B(1)
call I_x1_pol_mult_mono_elec(a_x,b_x,R1x,R1xp,R2x,d1,n_pt1,n_pt_in)
call I_x1_pol_mult_one_e(a_x,b_x,R1x,R1xp,R2x,d1,n_pt1,n_pt_in)
if(n_pt1<0)then
n_pt_out = -1
do i = 0,n_pt_in
@ -195,7 +195,7 @@ subroutine give_polynom_mult_center_mono_elec_erf_opt(A_center,B_center,alpha,be
!R1xp = (P_x - B_x) - (P_x - C_x) ( t * mu/sqrt(p+mu^2) )^2
a_y = power_A(2)
b_y = power_B(2)
call I_x1_pol_mult_mono_elec(a_y,b_y,R1x,R1xp,R2x,d2,n_pt2,n_pt_in)
call I_x1_pol_mult_one_e(a_y,b_y,R1x,R1xp,R2x,d2,n_pt2,n_pt_in)
if(n_pt2<0)then
n_pt_out = -1
do i = 0,n_pt_in
@ -216,7 +216,7 @@ subroutine give_polynom_mult_center_mono_elec_erf_opt(A_center,B_center,alpha,be
a_z = power_A(3)
b_z = power_B(3)
call I_x1_pol_mult_mono_elec(a_z,b_z,R1x,R1xp,R2x,d3,n_pt3,n_pt_in)
call I_x1_pol_mult_one_e(a_z,b_z,R1x,R1xp,R2x,d3,n_pt3,n_pt_in)
if(n_pt3<0)then
n_pt_out = -1
do i = 0,n_pt_in
@ -241,7 +241,7 @@ end
subroutine give_polynom_mult_center_mono_elec_erf(A_center,B_center,alpha,beta,&
subroutine give_polynomial_mult_center_one_e_erf(A_center,B_center,alpha,beta,&
power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in)
BEGIN_DOC
! Returns the explicit polynomial in terms of the $t$ variable of the following polynomial:
@ -302,7 +302,7 @@ subroutine give_polynom_mult_center_mono_elec_erf(A_center,B_center,alpha,beta,&
n_pt3 = n_pt_in
a_x = power_A(1)
b_x = power_B(1)
call I_x1_pol_mult_mono_elec(a_x,b_x,R1x,R1xp,R2x,d1,n_pt1,n_pt_in)
call I_x1_pol_mult_one_e(a_x,b_x,R1x,R1xp,R2x,d1,n_pt1,n_pt_in)
! print*,'passed the first I_x1'
if(n_pt1<0)then
n_pt_out = -1
@ -322,7 +322,7 @@ subroutine give_polynom_mult_center_mono_elec_erf(A_center,B_center,alpha,beta,&
!R1xp = (P_x - B_x) - (P_x - C_x) ( t * mu/sqrt(p+mu^2) )^2
a_y = power_A(2)
b_y = power_B(2)
call I_x1_pol_mult_mono_elec(a_y,b_y,R1x,R1xp,R2x,d2,n_pt2,n_pt_in)
call I_x1_pol_mult_one_e(a_y,b_y,R1x,R1xp,R2x,d2,n_pt2,n_pt_in)
! print*,'passed the second I_x1'
if(n_pt2<0)then
n_pt_out = -1
@ -346,7 +346,7 @@ subroutine give_polynom_mult_center_mono_elec_erf(A_center,B_center,alpha,beta,&
! print*,'a_z = ',a_z
! print*,'b_z = ',b_z
call I_x1_pol_mult_mono_elec(a_z,b_z,R1x,R1xp,R2x,d3,n_pt3,n_pt_in)
call I_x1_pol_mult_one_e(a_z,b_z,R1x,R1xp,R2x,d3,n_pt3,n_pt_in)
! print*,'passed the third I_x1'
if(n_pt3<0)then
n_pt_out = -1

50
src/ao_one_e_ints/pot_ao_ints.irp.f
View File

@ -1,4 +1,4 @@
BEGIN_PROVIDER [ double precision, ao_nucl_elec_integrals, (ao_num,ao_num)]
BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
BEGIN_DOC
! Nucleus-electron interaction, in the |AO| basis set.
!
@ -13,11 +13,11 @@ BEGIN_PROVIDER [ double precision, ao_nucl_elec_integrals, (ao_num,ao_num)]
double precision :: overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
if (read_ao_integrals_e_n) then
call ezfio_get_ao_one_e_ints_ao_integrals_e_n(ao_nucl_elec_integrals)
call ezfio_get_ao_one_e_ints_ao_integrals_e_n(ao_integrals_n_e)
print *, 'AO N-e integrals read from disk'
else
ao_nucl_elec_integrals = 0.d0
ao_integrals_n_e = 0.d0
! _
! /| / |_)
@ -29,7 +29,7 @@ BEGIN_PROVIDER [ double precision, ao_nucl_elec_integrals, (ao_num,ao_num)]
!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,&
!$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_integrals,nucl_num,nucl_charge)
!$OMP n_pt_max_integrals,ao_integrals_n_e,nucl_num,nucl_charge)
n_pt_in = n_pt_max_integrals
@ -65,7 +65,7 @@ BEGIN_PROVIDER [ double precision, ao_nucl_elec_integrals, (ao_num,ao_num)]
power_A,power_B,alpha,beta,C_center,n_pt_in)
enddo
ao_nucl_elec_integrals(i,j) = ao_nucl_elec_integrals(i,j) &
ao_integrals_n_e(i,j) = ao_integrals_n_e(i,j) &
+ ao_coef_normalized_ordered_transp(l,j) &
* ao_coef_normalized_ordered_transp(m,i) * c
enddo
@ -77,13 +77,13 @@ BEGIN_PROVIDER [ double precision, ao_nucl_elec_integrals, (ao_num,ao_num)]
!$OMP END PARALLEL
endif
if (write_ao_integrals_e_n) then
call ezfio_set_ao_one_e_ints_ao_integrals_e_n(ao_nucl_elec_integrals)
call ezfio_set_ao_one_e_ints_ao_integrals_e_n(ao_integrals_n_e)
print *, 'AO N-e integrals written to disk'
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_nucl_elec_integrals_per_atom, (ao_num,ao_num,nucl_num)]
BEGIN_PROVIDER [ double precision, ao_integrals_n_e_per_atom, (ao_num,ao_num,nucl_num)]
BEGIN_DOC
! Nucleus-electron interaction in the |AO| basis set, per atom A.
!
@ -97,14 +97,14 @@ BEGIN_PROVIDER [ double precision, ao_nucl_elec_integrals_per_atom, (ao_num,ao_n
integer :: i,j,k,l,n_pt_in,m
double precision :: overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
ao_nucl_elec_integrals_per_atom = 0.d0
ao_integrals_n_e_per_atom = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,power_A,power_B,&
!$OMP num_A,num_B,c,n_pt_in,C_center) &
!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp,&
!$OMP n_pt_max_integrals,ao_nucl_elec_integrals_per_atom,nucl_num)
!$OMP n_pt_max_integrals,ao_integrals_n_e_per_atom,nucl_num)
n_pt_in = n_pt_max_integrals
!$OMP DO SCHEDULE (dynamic)
@ -140,7 +140,7 @@ BEGIN_PROVIDER [ double precision, ao_nucl_elec_integrals_per_atom, (ao_num,ao_n
* ao_coef_normalized_ordered_transp(m,i)
enddo
enddo
ao_nucl_elec_integrals_per_atom(i,j,k) = -c
ao_integrals_n_e_per_atom(i,j,k) = -c
enddo
enddo
enddo
@ -214,7 +214,7 @@ double precision function NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,b
return
endif
call give_polynom_mult_center_mono_elec(A_center,B_center,alpha,beta,power_A,power_B,C_center,n_pt_in,d,n_pt_out)
call give_polynomial_mult_center_one_e(A_center,B_center,alpha,beta,power_A,power_B,C_center,n_pt_in,d,n_pt_out)
if(n_pt_out<0)then
@ -234,7 +234,7 @@ double precision function NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,b
end
subroutine give_polynom_mult_center_mono_elec(A_center,B_center,alpha,beta,power_A,power_B,C_center,n_pt_in,d,n_pt_out)
subroutine give_polynomial_mult_center_one_e(A_center,B_center,alpha,beta,power_A,power_B,C_center,n_pt_in,d,n_pt_out)
implicit none
BEGIN_DOC
! Returns the explicit polynomial in terms of the "t" variable of the following
@ -295,7 +295,7 @@ subroutine give_polynom_mult_center_mono_elec(A_center,B_center,alpha,beta,power
n_pt3 = n_pt_in
a_x = power_A(1)
b_x = power_B(1)
call I_x1_pol_mult_mono_elec(a_x,b_x,R1x,R1xp,R2x,d1,n_pt1,n_pt_in)
call I_x1_pol_mult_one_e(a_x,b_x,R1x,R1xp,R2x,d1,n_pt1,n_pt_in)
if(n_pt1<0)then
n_pt_out = -1
@ -315,7 +315,7 @@ subroutine give_polynom_mult_center_mono_elec(A_center,B_center,alpha,beta,power
a_y = power_A(2)
b_y = power_B(2)
call I_x1_pol_mult_mono_elec(a_y,b_y,R1x,R1xp,R2x,d2,n_pt2,n_pt_in)
call I_x1_pol_mult_one_e(a_y,b_y,R1x,R1xp,R2x,d2,n_pt2,n_pt_in)
if(n_pt2<0)then
n_pt_out = -1
@ -337,7 +337,7 @@ subroutine give_polynom_mult_center_mono_elec(A_center,B_center,alpha,beta,power
a_z = power_A(3)
b_z = power_B(3)
call I_x1_pol_mult_mono_elec(a_z,b_z,R1x,R1xp,R2x,d3,n_pt3,n_pt_in)
call I_x1_pol_mult_one_e(a_z,b_z,R1x,R1xp,R2x,d3,n_pt3,n_pt_in)
if(n_pt3<0)then
n_pt_out = -1
@ -361,7 +361,7 @@ subroutine give_polynom_mult_center_mono_elec(A_center,B_center,alpha,beta,power
end
recursive subroutine I_x1_pol_mult_mono_elec(a,c,R1x,R1xp,R2x,d,nd,n_pt_in)
recursive subroutine I_x1_pol_mult_one_e(a,c,R1x,R1xp,R2x,d,nd,n_pt_in)
implicit none
BEGIN_DOC
! Recursive routine involved in the electron-nucleus potential
@ -388,20 +388,20 @@ recursive subroutine I_x1_pol_mult_mono_elec(a,c,R1x,R1xp,R2x,d,nd,n_pt_in)
nd = -1
return
else if ((a==0).and.(c.ne.0)) then
call I_x2_pol_mult_mono_elec(c,R1x,R1xp,R2x,d,nd,n_pt_in)
call I_x2_pol_mult_one_e(c,R1x,R1xp,R2x,d,nd,n_pt_in)
else if (a==1) then
nx = nd
do ix=0,n_pt_in
X(ix) = 0.d0
Y(ix) = 0.d0
enddo
call I_x2_pol_mult_mono_elec(c-1,R1x,R1xp,R2x,X,nx,n_pt_in)
call I_x2_pol_mult_one_e(c-1,R1x,R1xp,R2x,X,nx,n_pt_in)
do ix=0,nx
X(ix) *= dble(c)
enddo
call multiply_poly(X,nx,R2x,2,d,nd)
ny=0
call I_x2_pol_mult_mono_elec(c,R1x,R1xp,R2x,Y,ny,n_pt_in)
call I_x2_pol_mult_one_e(c,R1x,R1xp,R2x,Y,ny,n_pt_in)
call multiply_poly(Y,ny,R1x,2,d,nd)
else
do ix=0,n_pt_in
@ -409,7 +409,7 @@ recursive subroutine I_x1_pol_mult_mono_elec(a,c,R1x,R1xp,R2x,d,nd,n_pt_in)
Y(ix) = 0.d0
enddo
nx = 0
call I_x1_pol_mult_mono_elec(a-2,c,R1x,R1xp,R2x,X,nx,n_pt_in)
call I_x1_pol_mult_one_e(a-2,c,R1x,R1xp,R2x,X,nx,n_pt_in)
do ix=0,nx
X(ix) *= dble(a-1)
enddo
@ -419,18 +419,18 @@ recursive subroutine I_x1_pol_mult_mono_elec(a,c,R1x,R1xp,R2x,d,nd,n_pt_in)
do ix=0,n_pt_in
X(ix) = 0.d0
enddo
call I_x1_pol_mult_mono_elec(a-1,c-1,R1x,R1xp,R2x,X,nx,n_pt_in)
call I_x1_pol_mult_one_e(a-1,c-1,R1x,R1xp,R2x,X,nx,n_pt_in)
do ix=0,nx
X(ix) *= dble(c)
enddo
call multiply_poly(X,nx,R2x,2,d,nd)
ny=0
call I_x1_pol_mult_mono_elec(a-1,c,R1x,R1xp,R2x,Y,ny,n_pt_in)
call I_x1_pol_mult_one_e(a-1,c,R1x,R1xp,R2x,Y,ny,n_pt_in)
call multiply_poly(Y,ny,R1x,2,d,nd)
endif
end
recursive subroutine I_x2_pol_mult_mono_elec(c,R1x,R1xp,R2x,d,nd,dim)
recursive subroutine I_x2_pol_mult_one_e(c,R1x,R1xp,R2x,d,nd,dim)
implicit none
BEGIN_DOC
! Recursive routine involved in the electron-nucleus potential
@ -459,7 +459,7 @@ recursive subroutine I_x2_pol_mult_mono_elec(c,R1x,R1xp,R2x,d,nd,dim)
Y(ix) = 0.d0
enddo
nx = 0
call I_x1_pol_mult_mono_elec(0,c-2,R1x,R1xp,R2x,X,nx,dim)
call I_x1_pol_mult_one_e(0,c-2,R1x,R1xp,R2x,X,nx,dim)
do ix=0,nx
X(ix) *= dble(c-1)
enddo
@ -469,7 +469,7 @@ recursive subroutine I_x2_pol_mult_mono_elec(c,R1x,R1xp,R2x,d,nd,dim)
Y(ix) = 0.d0
enddo
call I_x1_pol_mult_mono_elec(0,c-1,R1x,R1xp,R2x,Y,ny,dim)
call I_x1_pol_mult_one_e(0,c-1,R1x,R1xp,R2x,Y,ny,dim)
if(ny.ge.0)then
call multiply_poly(Y,ny,R1xp,2,d,nd)
endif

2
src/ao_two_e_erf_ints/README.rst
View File

@ -9,7 +9,7 @@ in :file:`utils/map_module.f90`.
The main parameter of this module is :option:`ao_two_e_erf_ints mu_erf` which is the range-separation parameter.
To fetch an |AO| integral, use the
`get_ao_bielec_integral_erf(i,j,k,l,ao_integrals_erf_map)` function.
`get_ao_two_e_integral_erf(i,j,k,l,ao_integrals_erf_map)` function.
The conventions are:

12
src/ao_two_e_erf_ints/integrals_erf_in_map_slave.irp.f
View File

@ -1,27 +1,27 @@
subroutine ao_bielec_integrals_erf_in_map_slave_tcp(i)
subroutine ao_two_e_integrals_erf_in_map_slave_tcp(i)
implicit none
integer, intent(in) :: i
BEGIN_DOC
! Computes a buffer of integrals. i is the ID of the current thread.
END_DOC
call ao_bielec_integrals_erf_in_map_slave(0,i)
call ao_two_e_integrals_erf_in_map_slave(0,i)
end
subroutine ao_bielec_integrals_erf_in_map_slave_inproc(i)
subroutine ao_two_e_integrals_erf_in_map_slave_inproc(i)
implicit none
integer, intent(in) :: i
BEGIN_DOC
! Computes a buffer of integrals. i is the ID of the current thread.
END_DOC
call ao_bielec_integrals_erf_in_map_slave(1,i)
call ao_two_e_integrals_erf_in_map_slave(1,i)
end
subroutine ao_bielec_integrals_erf_in_map_slave(thread,iproc)
subroutine ao_two_e_integrals_erf_in_map_slave(thread,iproc)
use map_module
use f77_zmq
implicit none
@ -86,7 +86,7 @@ subroutine ao_bielec_integrals_erf_in_map_slave(thread,iproc)
end
subroutine ao_bielec_integrals_erf_in_map_collector(zmq_socket_pull)
subroutine ao_two_e_integrals_erf_in_map_collector(zmq_socket_pull)
use map_module
use f77_zmq
implicit none

32
src/ao_two_e_erf_ints/map_integrals_erf.irp.f
View File

@ -10,7 +10,7 @@ BEGIN_PROVIDER [ type(map_type), ao_integrals_erf_map ]
END_DOC
integer(key_kind) :: key_max
integer(map_size_kind) :: sze
call bielec_integrals_index(ao_num,ao_num,ao_num,ao_num,key_max)
call two_e_integrals_index(ao_num,ao_num,ao_num,ao_num,key_max)
sze = key_max
call map_init(ao_integrals_erf_map,sze)
print*, 'AO map initialized : ', sze
@ -33,7 +33,7 @@ BEGIN_PROVIDER [ double precision, ao_integrals_erf_cache, (0:64*64*64*64) ]
BEGIN_DOC
! Cache of |AO| integrals for fast access
END_DOC
PROVIDE ao_bielec_integrals_erf_in_map
PROVIDE ao_two_e_integrals_erf_in_map
integer :: i,j,k,l,ii
integer(key_kind) :: idx
real(integral_kind) :: integral
@ -43,7 +43,7 @@ BEGIN_PROVIDER [ double precision, ao_integrals_erf_cache, (0:64*64*64*64) ]
do j=ao_integrals_erf_cache_min,ao_integrals_erf_cache_max
do i=ao_integrals_erf_cache_min,ao_integrals_erf_cache_max
!DIR$ FORCEINLINE
call bielec_integrals_index(i,j,k,l,idx)
call two_e_integrals_index(i,j,k,l,idx)
!DIR$ FORCEINLINE
call map_get(ao_integrals_erf_map,idx,integral)
ii = l-ao_integrals_erf_cache_min
@ -74,7 +74,7 @@ subroutine insert_into_ao_integrals_erf_map(n_integrals,buffer_i, buffer_values)
call map_append(ao_integrals_erf_map, buffer_i, buffer_values, n_integrals)
end
double precision function get_ao_bielec_integral_erf(i,j,k,l,map) result(result)
double precision function get_ao_two_e_integral_erf(i,j,k,l,map) result(result)
use map_module
implicit none
BEGIN_DOC
@ -85,11 +85,11 @@ double precision function get_ao_bielec_integral_erf(i,j,k,l,map) result(result)
type(map_type), intent(inout) :: map
integer :: ii
real(integral_kind) :: tmp
PROVIDE ao_bielec_integrals_erf_in_map ao_integrals_erf_cache ao_integrals_erf_cache_min
PROVIDE ao_two_e_integrals_erf_in_map ao_integrals_erf_cache ao_integrals_erf_cache_min
!DIR$ FORCEINLINE
if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then
tmp = 0.d0
else if (ao_bielec_integral_erf_schwartz(i,k)*ao_bielec_integral_erf_schwartz(j,l) < ao_integrals_threshold) then
else if (ao_two_e_integral_erf_schwartz(i,k)*ao_two_e_integral_erf_schwartz(j,l) < ao_integrals_threshold) then
tmp = 0.d0
else
ii = l-ao_integrals_erf_cache_min
@ -98,7 +98,7 @@ double precision function get_ao_bielec_integral_erf(i,j,k,l,map) result(result)
ii = ior(ii, i-ao_integrals_erf_cache_min)
if (iand(ii, -64) /= 0) then
!DIR$ FORCEINLINE
call bielec_integrals_index(i,j,k,l,idx)
call two_e_integrals_index(i,j,k,l,idx)
!DIR$ FORCEINLINE
call map_get(map,idx,tmp)
tmp = tmp
@ -114,7 +114,7 @@ double precision function get_ao_bielec_integral_erf(i,j,k,l,map) result(result)
end
subroutine get_ao_bielec_integrals_erf(j,k,l,sze,out_val)
subroutine get_ao_two_e_integrals_erf(j,k,l,sze,out_val)
use map_module
BEGIN_DOC
! Gets multiple |AO| two-electron integral from the |AO| map .
@ -127,7 +127,7 @@ subroutine get_ao_bielec_integrals_erf(j,k,l,sze,out_val)
integer :: i
integer(key_kind) :: hash
double precision :: thresh
PROVIDE ao_bielec_integrals_erf_in_map ao_integrals_erf_map
PROVIDE ao_two_e_integrals_erf_in_map ao_integrals_erf_map
thresh = ao_integrals_threshold
if (ao_overlap_abs(j,l) < thresh) then
@ -135,14 +135,14 @@ subroutine get_ao_bielec_integrals_erf(j,k,l,sze,out_val)
return
endif
double precision :: get_ao_bielec_integral_erf
double precision :: get_ao_two_e_integral_erf
do i=1,sze
out_val(i) = get_ao_bielec_integral_erf(i,j,k,l,ao_integrals_erf_map)
out_val(i) = get_ao_two_e_integral_erf(i,j,k,l,ao_integrals_erf_map)
enddo
end
subroutine get_ao_bielec_integrals_erf_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int)
subroutine get_ao_two_e_integrals_erf_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int)
use map_module
implicit none
BEGIN_DOC
@ -156,7 +156,7 @@ subroutine get_ao_bielec_integrals_erf_non_zero(j,k,l,sze,out_val,out_val_index,
integer :: i
integer(key_kind) :: hash
double precision :: thresh,tmp
PROVIDE ao_bielec_integrals_erf_in_map
PROVIDE ao_two_e_integrals_erf_in_map
thresh = ao_integrals_threshold
non_zero_int = 0
@ -168,12 +168,12 @@ subroutine get_ao_bielec_integrals_erf_non_zero(j,k,l,sze,out_val,out_val_index,
non_zero_int = 0
do i=1,sze
integer, external :: ao_l4
double precision, external :: ao_bielec_integral_erf
double precision, external :: ao_two_e_integral_erf
!DIR$ FORCEINLINE
if (ao_bielec_integral_erf_schwartz(i,k)*ao_bielec_integral_erf_schwartz(j,l) < thresh) then
if (ao_two_e_integral_erf_schwartz(i,k)*ao_two_e_integral_erf_schwartz(j,l) < thresh) then
cycle
endif
call bielec_integrals_index(i,j,k,l,hash)
call two_e_integrals_index(i,j,k,l,hash)
call map_get(ao_integrals_erf_map, hash,tmp)
if (dabs(tmp) < thresh ) cycle
non_zero_int = non_zero_int+1

26
src/ao_two_e_erf_ints/providers_ao_erf.irp.f
View File

@ -1,5 +1,5 @@
BEGIN_PROVIDER [ logical, ao_bielec_integrals_erf_in_map ]
BEGIN_PROVIDER [ logical, ao_two_e_integrals_erf_in_map ]
implicit none
use f77_zmq
use map_module
@ -9,7 +9,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_erf_in_map ]
END_DOC
integer :: i,j,k,l
double precision :: ao_bielec_integral_erf,cpu_1,cpu_2, wall_1, wall_2
double precision :: ao_two_e_integral_erf,cpu_1,cpu_2, wall_1, wall_2
double precision :: integral, wall_0
include 'utils/constants.include.F'
@ -22,7 +22,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_erf_in_map ]
integer :: kk, m, j1, i1, lmax
character*(64) :: fmt
integral = ao_bielec_integral_erf(1,1,1,1)
integral = ao_two_e_integral_erf(1,1,1,1)
double precision :: map_mb
PROVIDE read_ao_two_e_integrals_erf io_ao_two_e_integrals_erf
@ -30,7 +30,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_erf_in_map ]
print*,'Reading the AO ERF integrals'
call map_load_from_disk(trim(ezfio_filename)//'/work/ao_ints_erf',ao_integrals_erf_map)
print*, 'AO ERF integrals provided'
ao_bielec_integrals_erf_in_map = .True.
ao_two_e_integrals_erf_in_map = .True.
return
endif
@ -63,9 +63,9 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_erf_in_map ]
!$OMP PARALLEL DEFAULT(shared) private(i) num_threads(nproc+1)
i = omp_get_thread_num()
if (i==0) then
call ao_bielec_integrals_erf_in_map_collector(zmq_socket_pull)
call ao_two_e_integrals_erf_in_map_collector(zmq_socket_pull)
else
call ao_bielec_integrals_erf_in_map_slave_inproc(i)
call ao_two_e_integrals_erf_in_map_slave_inproc(i)
endif
!$OMP END PARALLEL
@ -85,7 +85,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_erf_in_map ]
print*, ' cpu time :',cpu_2 - cpu_1, 's'
print*, ' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1+tiny(1.d0)), ' )'
ao_bielec_integrals_erf_in_map = .True.
ao_two_e_integrals_erf_in_map = .True.
if (write_ao_two_e_integrals_erf) then
call ezfio_set_work_empty(.False.)
@ -98,24 +98,24 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_bielec_integral_erf_schwartz,(ao_num,ao_num) ]
BEGIN_PROVIDER [ double precision, ao_two_e_integral_erf_schwartz,(ao_num,ao_num) ]
implicit none
BEGIN_DOC
! Needed to compute Schwartz inequalities
END_DOC
integer :: i,k
double precision :: ao_bielec_integral_erf,cpu_1,cpu_2, wall_1, wall_2
double precision :: ao_two_e_integral_erf,cpu_1,cpu_2, wall_1, wall_2
ao_bielec_integral_erf_schwartz(1,1) = ao_bielec_integral_erf(1,1,1,1)
ao_two_e_integral_erf_schwartz(1,1) = ao_two_e_integral_erf(1,1,1,1)
!$OMP PARALLEL DO PRIVATE(i,k) &
!$OMP DEFAULT(NONE) &
!$OMP SHARED (ao_num,ao_bielec_integral_erf_schwartz) &
!$OMP SHARED (ao_num,ao_two_e_integral_erf_schwartz) &
!$OMP SCHEDULE(dynamic)
do i=1,ao_num
do k=1,i
ao_bielec_integral_erf_schwartz(i,k) = dsqrt(ao_bielec_integral_erf(i,k,i,k))
ao_bielec_integral_erf_schwartz(k,i) = ao_bielec_integral_erf_schwartz(i,k)
ao_two_e_integral_erf_schwartz(i,k) = dsqrt(ao_two_e_integral_erf(i,k,i,k))
ao_two_e_integral_erf_schwartz(k,i) = ao_two_e_integral_erf_schwartz(i,k)
enddo
enddo
!$OMP END PARALLEL DO

8
src/ao_two_e_erf_ints/routines_save_integrals_erf.irp.f
View File

@ -1,16 +1,16 @@
subroutine save_erf_bi_elec_integrals_ao
subroutine save_erf_two_e_integrals_ao
implicit none
integer :: i,j,k,l
PROVIDE ao_bielec_integrals_erf_in_map
PROVIDE ao_two_e_integrals_erf_in_map
call ezfio_set_work_empty(.False.)
call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_erf',ao_integrals_erf_map)
call ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf('Read')
end
subroutine save_erf_bielec_ints_ao_into_ints_ao
subroutine save_erf_two_e_ints_ao_into_ints_ao
implicit none
integer :: i,j,k,l
PROVIDE ao_bielec_integrals_erf_in_map
PROVIDE ao_two_e_integrals_erf_in_map
call ezfio_set_work_empty(.False.)
call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_erf_map)
call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read')

40
src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f
View File

@ -1,4 +1,4 @@
double precision function ao_bielec_integral_erf(i,j,k,l)
double precision function ao_two_e_integral_erf(i,j,k,l)
implicit none
BEGIN_DOC
! integral of the AO basis <ik|jl> or (ij|kl)
@ -14,10 +14,10 @@ double precision function ao_bielec_integral_erf(i,j,k,l)
double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp
double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq
integer :: iorder_p(3), iorder_q(3)
double precision :: ao_bielec_integral_schwartz_accel_erf
double precision :: ao_two_e_integral_schwartz_accel_erf
if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then
ao_bielec_integral_erf = ao_bielec_integral_schwartz_accel_erf(i,j,k,l)
ao_two_e_integral_erf = ao_two_e_integral_schwartz_accel_erf(i,j,k,l)
return
endif
@ -27,7 +27,7 @@ double precision function ao_bielec_integral_erf(i,j,k,l)
num_j = ao_nucl(j)
num_k = ao_nucl(k)
num_l = ao_nucl(l)
ao_bielec_integral_erf = 0.d0
ao_two_e_integral_erf = 0.d0
if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then
do p = 1, 3
@ -64,7 +64,7 @@ double precision function ao_bielec_integral_erf(i,j,k,l)
integral = general_primitive_integral_erf(dim1, &
P_new,P_center,fact_p,pp,p_inv,iorder_p, &
Q_new,Q_center,fact_q,qq,q_inv,iorder_q)
ao_bielec_integral_erf = ao_bielec_integral_erf + coef4 * integral
ao_two_e_integral_erf = ao_two_e_integral_erf + coef4 * integral
enddo ! s
enddo ! r
enddo ! q
@ -93,7 +93,7 @@ double precision function ao_bielec_integral_erf(i,j,k,l)
I_power(1),J_power(1),K_power(1),L_power(1), &
I_power(2),J_power(2),K_power(2),L_power(2), &
I_power(3),J_power(3),K_power(3),L_power(3))
ao_bielec_integral_erf = ao_bielec_integral_erf + coef4 * integral
ao_two_e_integral_erf = ao_two_e_integral_erf + coef4 * integral
enddo ! s
enddo ! r
enddo ! q
@ -103,7 +103,7 @@ double precision function ao_bielec_integral_erf(i,j,k,l)
end
double precision function ao_bielec_integral_schwartz_accel_erf(i,j,k,l)
double precision function ao_two_e_integral_schwartz_accel_erf(i,j,k,l)
implicit none
BEGIN_DOC
! integral of the AO basis <ik|jl> or (ij|kl)
@ -127,7 +127,7 @@ double precision function ao_bielec_integral_schwartz_accel_erf(i,j,k,l)
num_j = ao_nucl(j)
num_k = ao_nucl(k)
num_l = ao_nucl(l)
ao_bielec_integral_schwartz_accel_erf = 0.d0
ao_two_e_integral_schwartz_accel_erf = 0.d0
double precision :: thr
thr = ao_integrals_threshold*ao_integrals_threshold
@ -203,7 +203,7 @@ double precision function ao_bielec_integral_schwartz_accel_erf(i,j,k,l)
integral = general_primitive_integral_erf(dim1, &
P_new,P_center,fact_p,pp,p_inv,iorder_p, &
Q_new,Q_center,fact_q,qq,q_inv,iorder_q)
ao_bielec_integral_schwartz_accel_erf = ao_bielec_integral_schwartz_accel_erf + coef4 * integral
ao_two_e_integral_schwartz_accel_erf = ao_two_e_integral_schwartz_accel_erf + coef4 * integral
enddo ! s
enddo ! r
enddo ! q
@ -263,7 +263,7 @@ double precision function ao_bielec_integral_schwartz_accel_erf(i,j,k,l)
I_power(1),J_power(1),K_power(1),L_power(1), &
I_power(2),J_power(2),K_power(2),L_power(2), &
I_power(3),J_power(3),K_power(3),L_power(3))
ao_bielec_integral_schwartz_accel_erf = ao_bielec_integral_schwartz_accel_erf + coef4 * integral
ao_two_e_integral_schwartz_accel_erf = ao_two_e_integral_schwartz_accel_erf + coef4 * integral
enddo ! s
enddo ! r
enddo ! q
@ -275,7 +275,7 @@ double precision function ao_bielec_integral_schwartz_accel_erf(i,j,k,l)
end
subroutine compute_ao_bielec_integrals_erf(j,k,l,sze,buffer_value)
subroutine compute_ao_two_e_integrals_erf(j,k,l,sze,buffer_value)
implicit none
use map_module
@ -286,7 +286,7 @@ subroutine compute_ao_bielec_integrals_erf(j,k,l,sze,buffer_value)
include 'utils/constants.include.F'
integer, intent(in) :: j,k,l,sze
real(integral_kind), intent(out) :: buffer_value(sze)
double precision :: ao_bielec_integral_erf
double precision :: ao_two_e_integral_erf
integer :: i
@ -294,7 +294,7 @@ subroutine compute_ao_bielec_integrals_erf(j,k,l,sze,buffer_value)
buffer_value = 0._integral_kind
return
endif
if (ao_bielec_integral_erf_schwartz(j,l) < thresh ) then
if (ao_two_e_integral_erf_schwartz(j,l) < thresh ) then
buffer_value = 0._integral_kind
return
endif
@ -304,12 +304,12 @@ subroutine compute_ao_bielec_integrals_erf(j,k,l,sze,buffer_value)
buffer_value(i) = 0._integral_kind
cycle
endif
if (ao_bielec_integral_erf_schwartz(i,k)*ao_bielec_integral_erf_schwartz(j,l) < thresh ) then
if (ao_two_e_integral_erf_schwartz(i,k)*ao_two_e_integral_erf_schwartz(j,l) < thresh ) then
buffer_value(i) = 0._integral_kind
cycle
endif
!DIR$ FORCEINLINE
buffer_value(i) = ao_bielec_integral_erf(i,k,j,l)
buffer_value(i) = ao_two_e_integral_erf(i,k,j,l)
enddo
end
@ -458,7 +458,7 @@ end
double precision function ERI_erf(alpha,beta,delta,gama,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z)
implicit none
BEGIN_DOC
! ATOMIC PRIMTIVE bielectronic integral between the 4 primitives ::
! ATOMIC PRIMTIVE two-electron integral between the 4 primitives ::
! primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2)
! primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2)
! primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2)
@ -608,7 +608,7 @@ subroutine compute_ao_integrals_erf_jl(j,l,n_integrals,buffer_i,buffer_value)
real(integral_kind),intent(out) :: buffer_value(ao_num*ao_num)
integer :: i,k
double precision :: ao_bielec_integral_erf,cpu_1,cpu_2, wall_1, wall_2
double precision :: ao_two_e_integral_erf,cpu_1,cpu_2, wall_1, wall_2
double precision :: integral, wall_0
double precision :: thr
integer :: kk, m, j1, i1
@ -631,17 +631,17 @@ subroutine compute_ao_integrals_erf_jl(j,l,n_integrals,buffer_i,buffer_value)
if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thr) then
cycle
endif
if (ao_bielec_integral_erf_schwartz(i,k)*ao_bielec_integral_erf_schwartz(j,l) < thr ) then
if (ao_two_e_integral_erf_schwartz(i,k)*ao_two_e_integral_erf_schwartz(j,l) < thr ) then
cycle
endif
!DIR$ FORCEINLINE
integral = ao_bielec_integral_erf(i,k,j,l) ! i,k : r1 j,l : r2
integral = ao_two_e_integral_erf(i,k,j,l) ! i,k : r1 j,l : r2
if (abs(integral) < thr) then
cycle
endif
n_integrals += 1
!DIR$ FORCEINLINE
call bielec_integrals_index(i,j,k,l,buffer_i(n_integrals))
call two_e_integrals_index(i,j,k,l,buffer_i(n_integrals))
buffer_value(n_integrals) = integral
enddo
enddo

2
src/ao_two_e_ints/README.rst
View File

@ -7,7 +7,7 @@ As they have 4 indices and many are zero, they are stored in a map, as defined
in :file:`utils/map_module.f90`.
To fetch an |AO| integral, use the
`get_ao_bielec_integral(i,j,k,l,ao_integrals_map)` function.
`get_ao_two_e_integral(i,j,k,l,ao_integrals_map)` function.
The conventions are:

12
src/ao_two_e_ints/integrals_in_map_slave.irp.f
View File

@ -1,20 +1,20 @@
subroutine ao_bielec_integrals_in_map_slave_tcp(i)
subroutine ao_two_e_integrals_in_map_slave_tcp(i)
implicit none
integer, intent(in) :: i
BEGIN_DOC
! Computes a buffer of integrals. i is the ID of the current thread.
END_DOC
call ao_bielec_integrals_in_map_slave(0,i)
call ao_two_e_integrals_in_map_slave(0,i)
end
subroutine ao_bielec_integrals_in_map_slave_inproc(i)
subroutine ao_two_e_integrals_in_map_slave_inproc(i)
implicit none
integer, intent(in) :: i
BEGIN_DOC
! Computes a buffer of integrals. i is the ID of the current thread.
END_DOC
call ao_bielec_integrals_in_map_slave(1,i)
call ao_two_e_integrals_in_map_slave(1,i)
end
@ -71,7 +71,7 @@ end
subroutine ao_bielec_integrals_in_map_slave(thread,iproc)
subroutine ao_two_e_integrals_in_map_slave(thread,iproc)
use map_module
use f77_zmq
implicit none
@ -136,7 +136,7 @@ subroutine ao_bielec_integrals_in_map_slave(thread,iproc)
end
subroutine ao_bielec_integrals_in_map_collector(zmq_socket_pull)
subroutine ao_two_e_integrals_in_map_collector(zmq_socket_pull)
use map_module
use f77_zmq
implicit none

40
src/ao_two_e_ints/map_integrals.irp.f
View File

@ -10,13 +10,13 @@ BEGIN_PROVIDER [ type(map_type), ao_integrals_map ]
END_DOC
integer(key_kind) :: key_max
integer(map_size_kind) :: sze
call bielec_integrals_index(ao_num,ao_num,ao_num,ao_num,key_max)
call two_e_integrals_index(ao_num,ao_num,ao_num,ao_num,key_max)
sze = key_max
call map_init(ao_integrals_map,sze)
print*, 'AO map initialized : ', sze
END_PROVIDER
subroutine bielec_integrals_index(i,j,k,l,i1)
subroutine two_e_integrals_index(i,j,k,l,i1)
use map_module
implicit none
integer, intent(in) :: i,j,k,l
@ -33,7 +33,7 @@ subroutine bielec_integrals_index(i,j,k,l,i1)
i1 = i1+shiftr(i2*i2-i2,1)
end
subroutine bielec_integrals_index_reverse(i,j,k,l,i1)
subroutine two_e_integrals_index_reverse(i,j,k,l,i1)
use map_module
implicit none
integer, intent(out) :: i(8),j(8),k(8),l(8)
@ -97,11 +97,11 @@ subroutine bielec_integrals_index_reverse(i,j,k,l,i1)
enddo
do ii=1,8
if (i(ii) /= 0) then
call bielec_integrals_index(i(ii),j(ii),k(ii),l(ii),i2)
call two_e_integrals_index(i(ii),j(ii),k(ii),l(ii),i2)
if (i1 /= i2) then
print *, i1, i2
print *, i(ii), j(ii), k(ii), l(ii)
stop 'bielec_integrals_index_reverse failed'
stop 'two_e_integrals_index_reverse failed'
endif
endif
enddo
@ -125,7 +125,7 @@ BEGIN_PROVIDER [ double precision, ao_integrals_cache, (0:64*64*64*64) ]
BEGIN_DOC
! Cache of AO integrals for fast access
END_DOC
PROVIDE ao_bielec_integrals_in_map
PROVIDE ao_two_e_integrals_in_map
integer :: i,j,k,l,ii
integer(key_kind) :: idx
real(integral_kind) :: integral
@ -135,7 +135,7 @@ BEGIN_PROVIDER [ double precision, ao_integrals_cache, (0:64*64*64*64) ]
do j=ao_integrals_cache_min,ao_integrals_cache_max
do i=ao_integrals_cache_min,ao_integrals_cache_max
!DIR$ FORCEINLINE
call bielec_integrals_index(i,j,k,l,idx)
call two_e_integrals_index(i,j,k,l,idx)
!DIR$ FORCEINLINE
call map_get(ao_integrals_map,idx,integral)
ii = l-ao_integrals_cache_min
@ -152,7 +152,7 @@ BEGIN_PROVIDER [ double precision, ao_integrals_cache, (0:64*64*64*64) ]
END_PROVIDER
double precision function get_ao_bielec_integral(i,j,k,l,map) result(result)
double precision function get_ao_two_e_integral(i,j,k,l,map) result(result)
use map_module
implicit none
BEGIN_DOC
@ -163,11 +163,11 @@ double precision function get_ao_bielec_integral(i,j,k,l,map) result(result)
type(map_type), intent(inout) :: map
integer :: ii
real(integral_kind) :: tmp
PROVIDE ao_bielec_integrals_in_map ao_integrals_cache ao_integrals_cache_min
PROVIDE ao_two_e_integrals_in_map ao_integrals_cache ao_integrals_cache_min
!DIR$ FORCEINLINE
if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then
tmp = 0.d0
else if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < ao_integrals_threshold) then
else if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < ao_integrals_threshold) then
tmp = 0.d0
else
ii = l-ao_integrals_cache_min
@ -176,7 +176,7 @@ double precision function get_ao_bielec_integral(i,j,k,l,map) result(result)
ii = ior(ii, i-ao_integrals_cache_min)
if (iand(ii, -64) /= 0) then
!DIR$ FORCEINLINE
call bielec_integrals_index(i,j,k,l,idx)
call two_e_integrals_index(i,j,k,l,idx)
!DIR$ FORCEINLINE
call map_get(map,idx,tmp)
else
@ -191,7 +191,7 @@ double precision function get_ao_bielec_integral(i,j,k,l,map) result(result)
end
subroutine get_ao_bielec_integrals(j,k,l,sze,out_val)
subroutine get_ao_two_e_integrals(j,k,l,sze,out_val)
use map_module
BEGIN_DOC
! Gets multiple AO bi-electronic integral from the AO map .
@ -204,7 +204,7 @@ subroutine get_ao_bielec_integrals(j,k,l,sze,out_val)
integer :: i
integer(key_kind) :: hash
double precision :: thresh
PROVIDE ao_bielec_integrals_in_map ao_integrals_map
PROVIDE ao_two_e_integrals_in_map ao_integrals_map
thresh = ao_integrals_threshold
if (ao_overlap_abs(j,l) < thresh) then
@ -212,14 +212,14 @@ subroutine get_ao_bielec_integrals(j,k,l,sze,out_val)
return
endif
double precision :: get_ao_bielec_integral
double precision :: get_ao_two_e_integral
do i=1,sze
out_val(i) = get_ao_bielec_integral(i,j,k,l,ao_integrals_map)
out_val(i) = get_ao_two_e_integral(i,j,k,l,ao_integrals_map)
enddo
end
subroutine get_ao_bielec_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int)
subroutine get_ao_two_e_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int)
use map_module
implicit none
BEGIN_DOC
@ -233,7 +233,7 @@ subroutine get_ao_bielec_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_
integer :: i
integer(key_kind) :: hash
double precision :: thresh,tmp
PROVIDE ao_bielec_integrals_in_map
PROVIDE ao_two_e_integrals_in_map
thresh = ao_integrals_threshold
non_zero_int = 0
@ -245,12 +245,12 @@ subroutine get_ao_bielec_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_
non_zero_int = 0
do i=1,sze
integer, external :: ao_l4
double precision, external :: ao_bielec_integral
double precision, external :: ao_two_e_integral
!DIR$ FORCEINLINE
if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < thresh) then
if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh) then
cycle
endif
call bielec_integrals_index(i,j,k,l,hash)
call two_e_integrals_index(i,j,k,l,hash)
call map_get(ao_integrals_map, hash,tmp)
if (dabs(tmp) < thresh ) cycle
non_zero_int = non_zero_int+1

64
src/ao_two_e_ints/two_e_integrals.irp.f
View File

@ -1,4 +1,4 @@
double precision function ao_bielec_integral(i,j,k,l)
double precision function ao_two_e_integral(i,j,k,l)
implicit none
BEGIN_DOC
! integral of the AO basis <ik|jl> or (ij|kl)
@ -14,10 +14,10 @@ double precision function ao_bielec_integral(i,j,k,l)
double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp
double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq
integer :: iorder_p(3), iorder_q(3)
double precision :: ao_bielec_integral_schwartz_accel
double precision :: ao_two_e_integral_schwartz_accel
if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then
ao_bielec_integral = ao_bielec_integral_schwartz_accel(i,j,k,l)
ao_two_e_integral = ao_two_e_integral_schwartz_accel(i,j,k,l)
return
endif
@ -27,7 +27,7 @@ double precision function ao_bielec_integral(i,j,k,l)
num_j = ao_nucl(j)
num_k = ao_nucl(k)
num_l = ao_nucl(l)
ao_bielec_integral = 0.d0
ao_two_e_integral = 0.d0
if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then
do p = 1, 3
@ -64,7 +64,7 @@ double precision function ao_bielec_integral(i,j,k,l)
integral = general_primitive_integral(dim1, &
P_new,P_center,fact_p,pp,p_inv,iorder_p, &
Q_new,Q_center,fact_q,qq,q_inv,iorder_q)
ao_bielec_integral = ao_bielec_integral + coef4 * integral
ao_two_e_integral = ao_two_e_integral + coef4 * integral
enddo ! s
enddo ! r
enddo ! q
@ -93,7 +93,7 @@ double precision function ao_bielec_integral(i,j,k,l)
I_power(1),J_power(1),K_power(1),L_power(1), &
I_power(2),J_power(2),K_power(2),L_power(2), &
I_power(3),J_power(3),K_power(3),L_power(3))
ao_bielec_integral = ao_bielec_integral + coef4 * integral
ao_two_e_integral = ao_two_e_integral + coef4 * integral
enddo ! s
enddo ! r
enddo ! q
@ -103,7 +103,7 @@ double precision function ao_bielec_integral(i,j,k,l)
end
double precision function ao_bielec_integral_schwartz_accel(i,j,k,l)
double precision function ao_two_e_integral_schwartz_accel(i,j,k,l)
implicit none
BEGIN_DOC
! integral of the AO basis <ik|jl> or (ij|kl)
@ -127,7 +127,7 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l)
num_j = ao_nucl(j)
num_k = ao_nucl(k)
num_l = ao_nucl(l)
ao_bielec_integral_schwartz_accel = 0.d0
ao_two_e_integral_schwartz_accel = 0.d0
double precision :: thr
thr = ao_integrals_threshold*ao_integrals_threshold
@ -203,7 +203,7 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l)
integral = general_primitive_integral(dim1, &
P_new,P_center,fact_p,pp,p_inv,iorder_p, &
Q_new,Q_center,fact_q,qq,q_inv,iorder_q)
ao_bielec_integral_schwartz_accel = ao_bielec_integral_schwartz_accel + coef4 * integral
ao_two_e_integral_schwartz_accel = ao_two_e_integral_schwartz_accel + coef4 * integral
enddo ! s
enddo ! r
enddo ! q
@ -263,7 +263,7 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l)
I_power(1),J_power(1),K_power(1),L_power(1), &
I_power(2),J_power(2),K_power(2),L_power(2), &
I_power(3),J_power(3),K_power(3),L_power(3))
ao_bielec_integral_schwartz_accel = ao_bielec_integral_schwartz_accel + coef4 * integral
ao_two_e_integral_schwartz_accel = ao_two_e_integral_schwartz_accel + coef4 * integral
enddo ! s
enddo ! r
enddo ! q
@ -286,7 +286,7 @@ end
subroutine compute_ao_bielec_integrals(j,k,l,sze,buffer_value)
subroutine compute_ao_two_e_integrals(j,k,l,sze,buffer_value)
implicit none
use map_module
@ -297,7 +297,7 @@ subroutine compute_ao_bielec_integrals(j,k,l,sze,buffer_value)
include 'utils/constants.include.F'
integer, intent(in) :: j,k,l,sze
real(integral_kind), intent(out) :: buffer_value(sze)
double precision :: ao_bielec_integral
double precision :: ao_two_e_integral
integer :: i
@ -305,7 +305,7 @@ subroutine compute_ao_bielec_integrals(j,k,l,sze,buffer_value)
buffer_value = 0._integral_kind
return
endif
if (ao_bielec_integral_schwartz(j,l) < thresh ) then
if (ao_two_e_integral_schwartz(j,l) < thresh ) then
buffer_value = 0._integral_kind
return
endif
@ -315,17 +315,17 @@ subroutine compute_ao_bielec_integrals(j,k,l,sze,buffer_value)
buffer_value(i) = 0._integral_kind
cycle
endif
if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < thresh ) then
if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh ) then
buffer_value(i) = 0._integral_kind
cycle
endif
!DIR$ FORCEINLINE
buffer_value(i) = ao_bielec_integral(i,k,j,l)
buffer_value(i) = ao_two_e_integral(i,k,j,l)
enddo
end
BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
BEGIN_PROVIDER [ logical, ao_two_e_integrals_in_map ]
implicit none
use f77_zmq
use map_module
@ -335,7 +335,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
END_DOC
integer :: i,j,k,l
double precision :: ao_bielec_integral,cpu_1,cpu_2, wall_1, wall_2
double precision :: ao_two_e_integral,cpu_1,cpu_2, wall_1, wall_2
double precision :: integral, wall_0
include 'utils/constants.include.F'
@ -348,7 +348,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
integer :: kk, m, j1, i1, lmax
character*(64) :: fmt
integral = ao_bielec_integral(1,1,1,1)
integral = ao_two_e_integral(1,1,1,1)
double precision :: map_mb
PROVIDE read_ao_two_e_integrals io_ao_two_e_integrals
@ -356,7 +356,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
print*,'Reading the AO integrals'
call map_load_from_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
print*, 'AO integrals provided'
ao_bielec_integrals_in_map = .True.
ao_two_e_integrals_in_map = .True.
return
endif
@ -389,9 +389,9 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
!$OMP PARALLEL DEFAULT(shared) private(i) num_threads(nproc+1)
i = omp_get_thread_num()
if (i==0) then
call ao_bielec_integrals_in_map_collector(zmq_socket_pull)
call ao_two_e_integrals_in_map_collector(zmq_socket_pull)
else
call ao_bielec_integrals_in_map_slave_inproc(i)
call ao_two_e_integrals_in_map_slave_inproc(i)
endif
!$OMP END PARALLEL
@ -411,7 +411,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
print*, ' cpu time :',cpu_2 - cpu_1, 's'
print*, ' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1+tiny(1.d0)), ' )'
ao_bielec_integrals_in_map = .True.
ao_two_e_integrals_in_map = .True.
if (write_ao_two_e_integrals.and.mpi_master) then
call ezfio_set_work_empty(.False.)
@ -421,24 +421,24 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_bielec_integral_schwartz,(ao_num,ao_num) ]
BEGIN_PROVIDER [ double precision, ao_two_e_integral_schwartz,(ao_num,ao_num) ]
implicit none
BEGIN_DOC
! Needed to compute Schwartz inequalities
END_DOC
integer :: i,k
double precision :: ao_bielec_integral,cpu_1,cpu_2, wall_1, wall_2
double precision :: ao_two_e_integral,cpu_1,cpu_2, wall_1, wall_2
ao_bielec_integral_schwartz(1,1) = ao_bielec_integral(1,1,1,1)
ao_two_e_integral_schwartz(1,1) = ao_two_e_integral(1,1,1,1)
!$OMP PARALLEL DO PRIVATE(i,k) &
!$OMP DEFAULT(NONE) &
!$OMP SHARED (ao_num,ao_bielec_integral_schwartz) &
!$OMP SHARED (ao_num,ao_two_e_integral_schwartz) &
!$OMP SCHEDULE(dynamic)
do i=1,ao_num
do k=1,i
ao_bielec_integral_schwartz(i,k) = dsqrt(ao_bielec_integral(i,k,i,k))
ao_bielec_integral_schwartz(k,i) = ao_bielec_integral_schwartz(i,k)
ao_two_e_integral_schwartz(i,k) = dsqrt(ao_two_e_integral(i,k,i,k))
ao_two_e_integral_schwartz(k,i) = ao_two_e_integral_schwartz(i,k)
enddo
enddo
!$OMP END PARALLEL DO
@ -1166,7 +1166,7 @@ subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
real(integral_kind),intent(out) :: buffer_value(ao_num*ao_num)
integer :: i,k
double precision :: ao_bielec_integral,cpu_1,cpu_2, wall_1, wall_2
double precision :: ao_two_e_integral,cpu_1,cpu_2, wall_1, wall_2
double precision :: integral, wall_0
double precision :: thr
integer :: kk, m, j1, i1
@ -1189,17 +1189,17 @@ subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thr) then
cycle
endif
if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < thr ) then
if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thr ) then
cycle
endif
!DIR$ FORCEINLINE
integral = ao_bielec_integral(i,k,j,l) ! i,k : r1 j,l : r2
integral = ao_two_e_integral(i,k,j,l) ! i,k : r1 j,l : r2
if (abs(integral) < thr) then
cycle
endif
n_integrals += 1
!DIR$ FORCEINLINE
call bielec_integrals_index(i,j,k,l,buffer_i(n_integrals))
call two_e_integrals_index(i,j,k,l,buffer_i(n_integrals))
buffer_value(n_integrals) = integral
enddo
enddo

2
src/davidson/README.rst
View File

@ -11,4 +11,4 @@ the :ref:`davidson` module should be used, and it has a default zero dressing ve
The important providers for that module are:
# `psi_energy` which is the expectation value over the wave function (`psi_det`, `psi_coef`) of the Hamiltonian, dressed or not. It uses the general subroutine `u_0_H_u_0`.
# `psi_energy_bielec` which is the expectation value over the wave function (`psi_det`, `psi_coef`) of the standard two-electrons coulomb operator. It uses the general routine `u_0_H_u_0_bielec`.
# `psi_energy_two_e` which is the expectation value over the wave function (`psi_det`, `psi_coef`) of the standard two-electrons coulomb operator. It uses the general routine `u_0_H_u_0_two_e`.

2
src/davidson/diagonalization_hs2_dressed.irp.f
View File

@ -44,7 +44,7 @@ subroutine davidson_diag_hs2(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_d
ASSERT (sze > 0)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
PROVIDE mo_bielec_integrals_in_map
PROVIDE mo_two_e_integrals_in_map
allocate(H_jj(sze))
H_jj(1) = diag_h_mat_elem(dets_in(1,1,1),Nint)

26
src/davidson/u0_wee_u0.irp.f
View File

@ -1,17 +1,17 @@
BEGIN_PROVIDER [ double precision, psi_energy_bielec, (N_states) ]
BEGIN_PROVIDER [ double precision, psi_energy_two_e, (N_states) ]
implicit none
BEGIN_DOC
! Energy of the current wave function
END_DOC
integer :: i,j
call u_0_H_u_0_bielec(psi_energy_bielec,psi_coef,N_det,psi_det,N_int,N_states,psi_det_size)
call u_0_H_u_0_two_e(psi_energy_two_e,psi_coef,N_det,psi_det,N_int,N_states,psi_det_size)
do i=N_det+1,N_states
psi_energy(i) = 0.d0
enddo
END_PROVIDER
subroutine H_S2_u_0_bielec_nstates_openmp(v_0,s_0,u_0,N_st,sze)
subroutine H_S2_u_0_two_e_nstates_openmp(v_0,s_0,u_0,N_st,sze)
use bitmasks
implicit none
BEGIN_DOC
@ -39,7 +39,7 @@ subroutine H_S2_u_0_bielec_nstates_openmp(v_0,s_0,u_0,N_st,sze)
size(u_t, 1), &
N_det, N_st)
call H_S2_u_0_bielec_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,1,N_det,0,1)
call H_S2_u_0_two_e_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,1,N_det,0,1)
deallocate(u_t)
call dtranspose( &
@ -65,7 +65,7 @@ subroutine H_S2_u_0_bielec_nstates_openmp(v_0,s_0,u_0,N_st,sze)
end
subroutine H_S2_u_0_bielec_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
subroutine H_S2_u_0_two_e_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
use bitmasks
implicit none
BEGIN_DOC
@ -82,20 +82,20 @@ subroutine H_S2_u_0_bielec_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,
select case (N_int)
case (1)
call H_S2_u_0_bielec_nstates_openmp_work_1(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
call H_S2_u_0_two_e_nstates_openmp_work_1(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
case (2)
call H_S2_u_0_bielec_nstates_openmp_work_2(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
call H_S2_u_0_two_e_nstates_openmp_work_2(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
case (3)
call H_S2_u_0_bielec_nstates_openmp_work_3(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
call H_S2_u_0_two_e_nstates_openmp_work_3(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
case (4)
call H_S2_u_0_bielec_nstates_openmp_work_4(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
call H_S2_u_0_two_e_nstates_openmp_work_4(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
case default
call H_S2_u_0_bielec_nstates_openmp_work_N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
call H_S2_u_0_two_e_nstates_openmp_work_N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
end select
end
BEGIN_TEMPLATE
subroutine H_S2_u_0_bielec_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
subroutine H_S2_u_0_two_e_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
use bitmasks
implicit none
BEGIN_DOC
@ -457,7 +457,7 @@ N_int;;
END_TEMPLATE
subroutine u_0_H_u_0_bielec(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
subroutine u_0_H_u_0_two_e(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
use bitmasks
implicit none
BEGIN_DOC
@ -477,7 +477,7 @@ subroutine u_0_H_u_0_bielec(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
allocate (v_0(n,N_st),s_0(n,N_st),u_1(n,N_st))
u_1(1:n,:) = u_0(1:n,:)
call H_S2_u_0_bielec_nstates_openmp(v_0,s_0,u_1,N_st,n)
call H_S2_u_0_two_e_nstates_openmp(v_0,s_0,u_1,N_st,n)
u_0(1:n,:) = u_1(1:n,:)
deallocate(u_1)
double precision :: norm

2
src/determinants/example.irp.f
View File

@ -138,7 +138,7 @@ subroutine routine_example_psi_det
enddo
enddo
print*,''
print*,'Finding the connection through a bielectronic operator in the wave function'
print*,'Finding the connection through a two-electron operator in the wave function'
print*,'You want to know the connections of the first determinant '
! wave function determinant exc degree list
call get_excitation_degree_vector( psi_det , psi_det(1,1,1),degree_list,N_int,N_det,idx)

34
src/determinants/fock_diag.irp.f
View File

@ -33,59 +33,59 @@ subroutine build_fock_tmp(fock_diag_tmp,det_ref,Nint)
! Occupied MOs
do ii=1,elec_alpha_num
i = occ(ii,1)
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_mono_elec_integrals(i,i)
E0 = E0 + mo_mono_elec_integrals(i,i)
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_one_e_integrals(i,i)
E0 = E0 + mo_one_e_integrals(i,i)
do jj=1,elec_alpha_num
j = occ(jj,1)
if (i==j) cycle
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_bielec_integral_jj_anti(i,j)
E0 = E0 + 0.5d0*mo_bielec_integral_jj_anti(i,j)
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj_anti(i,j)
E0 = E0 + 0.5d0*mo_two_e_integrals_jj_anti(i,j)
enddo
do jj=1,elec_beta_num
j = occ(jj,2)
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_bielec_integral_jj(i,j)
E0 = E0 + mo_bielec_integral_jj(i,j)
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj(i,j)
E0 = E0 + mo_two_e_integrals_jj(i,j)
enddo
enddo
do ii=1,elec_beta_num
i = occ(ii,2)
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_mono_elec_integrals(i,i)
E0 = E0 + mo_mono_elec_integrals(i,i)
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_one_e_integrals(i,i)
E0 = E0 + mo_one_e_integrals(i,i)
do jj=1,elec_beta_num
j = occ(jj,2)
if (i==j) cycle
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_bielec_integral_jj_anti(i,j)
E0 = E0 + 0.5d0*mo_bielec_integral_jj_anti(i,j)
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj_anti(i,j)
E0 = E0 + 0.5d0*mo_two_e_integrals_jj_anti(i,j)
enddo
do jj=1,elec_alpha_num
j = occ(jj,1)
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_bielec_integral_jj(i,j)
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj(i,j)
enddo
enddo
! Virtual MOs
do i=1,mo_num
if (fock_diag_tmp(1,i) /= 0.d0) cycle
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_mono_elec_integrals(i,i)
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_one_e_integrals(i,i)
do jj=1,elec_alpha_num
j = occ(jj,1)
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_bielec_integral_jj_anti(i,j)
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj_anti(i,j)
enddo
do jj=1,elec_beta_num
j = occ(jj,2)
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_bielec_integral_jj(i,j)
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj(i,j)
enddo
enddo
do i=1,mo_num
if (fock_diag_tmp(2,i) /= 0.d0) cycle
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_mono_elec_integrals(i,i)
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_one_e_integrals(i,i)
do jj=1,elec_beta_num
j = occ(jj,2)
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_bielec_integral_jj_anti(i,j)
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj_anti(i,j)
enddo
do jj=1,elec_alpha_num
j = occ(jj,1)
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_bielec_integral_jj(i,j)
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj(i,j)
enddo
enddo

2
src/determinants/h_apply.template.f
View File

@ -133,7 +133,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
integer :: N_elec_in_key_hole_1(2),N_elec_in_key_part_1(2)
integer :: N_elec_in_key_hole_2(2),N_elec_in_key_part_2(2)
double precision :: mo_bielec_integral
double precision :: mo_two_e_integral
logical :: is_a_two_holes_two_particles
integer, allocatable :: ia_ja_pairs(:,:,:)
integer, allocatable :: ib_jb_pairs(:,:)

2
src/determinants/h_apply_nozmq.template.f
View File

@ -17,7 +17,7 @@ subroutine $subroutine($params_main)
double precision, allocatable :: fock_diag_tmp(:,:)
$initialization
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators
PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators
call wall_time(wall_0)

2
src/determinants/h_apply_zmq.template.f
View File

@ -20,7 +20,7 @@ subroutine $subroutine($params_main)
double precision, allocatable :: fock_diag_tmp(:,:)
$initialization
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators
PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators
integer(ZMQ_PTR), external :: new_zmq_pair_socket
integer(ZMQ_PTR) :: zmq_socket_pair, zmq_socket_pull

10
src/determinants/mo_energy_expval.irp.f
View File

@ -131,20 +131,20 @@ subroutine diag_H_mat_elem_au0_h_au0(det_in,Nint,hii)
! alpha - alpha
do i = 1, elec_num_tab_local(1)
iorb = occ(i,1)
hii += mo_mono_elec_integrals(iorb,iorb)
hii += mo_one_e_integrals(iorb,iorb)
do j = i+1, elec_num_tab_local(1)
jorb = occ(j,1)
hii += mo_bielec_integral_jj_anti(jorb,iorb)
hii += mo_two_e_integrals_jj_anti(jorb,iorb)
enddo
enddo
! beta - beta
do i = 1, elec_num_tab_local(2)
iorb = occ(i,2)
hii += mo_mono_elec_integrals(iorb,iorb)
hii += mo_one_e_integrals(iorb,iorb)
do j = i+1, elec_num_tab_local(2)
jorb = occ(j,2)
hii += mo_bielec_integral_jj_anti(jorb,iorb)
hii += mo_two_e_integrals_jj_anti(jorb,iorb)
enddo
enddo
@ -153,7 +153,7 @@ subroutine diag_H_mat_elem_au0_h_au0(det_in,Nint,hii)
iorb = occ(i,2)
do j = 1, elec_num_tab_local(1)
jorb = occ(j,1)
hii += mo_bielec_integral_jj(jorb,iorb)
hii += mo_two_e_integrals_jj(jorb,iorb)
enddo
enddo

24
src/determinants/mono_excitations_bielec.irp.f
View File

@ -27,33 +27,33 @@ subroutine mono_excitation_wee(det_1,det_2,h,p,spin,phase,hij)
! holes :: direct terms
do i0 = 1, n_occ_ab_hole(1)
i = occ_hole(i0,1)
hij -= big_array_coulomb_integrals(i,h,p) ! get_mo_bielec_integral_schwartz(h,i,p,i,mo_integrals_map)
hij -= big_array_coulomb_integrals(i,h,p) ! get_mo_two_e_integral_schwartz(h,i,p,i,mo_integrals_map)
enddo
do i0 = 1, n_occ_ab_hole(2)
i = occ_hole(i0,2)
hij -= big_array_coulomb_integrals(i,h,p) !get_mo_bielec_integral_schwartz(h,i,p,i,mo_integrals_map)
hij -= big_array_coulomb_integrals(i,h,p) !get_mo_two_e_integral_schwartz(h,i,p,i,mo_integrals_map)
enddo
! holes :: exchange terms
do i0 = 1, n_occ_ab_hole(spin)
i = occ_hole(i0,spin)
hij += big_array_exchange_integrals(i,h,p) ! get_mo_bielec_integral_schwartz(h,i,i,p,mo_integrals_map)
hij += big_array_exchange_integrals(i,h,p) ! get_mo_two_e_integral_schwartz(h,i,i,p,mo_integrals_map)
enddo
! particles :: direct terms
do i0 = 1, n_occ_ab_partcl(1)
i = occ_partcl(i0,1)
hij += big_array_coulomb_integrals(i,h,p)!get_mo_bielec_integral_schwartz(h,i,p,i,mo_integrals_map)
hij += big_array_coulomb_integrals(i,h,p)!get_mo_two_e_integral_schwartz(h,i,p,i,mo_integrals_map)
enddo
do i0 = 1, n_occ_ab_partcl(2)
i = occ_partcl(i0,2)
hij += big_array_coulomb_integrals(i,h,p) !get_mo_bielec_integral_schwartz(h,i,p,i,mo_integrals_map)
hij += big_array_coulomb_integrals(i,h,p) !get_mo_two_e_integral_schwartz(h,i,p,i,mo_integrals_map)
enddo
! particles :: exchange terms
do i0 = 1, n_occ_ab_partcl(spin)
i = occ_partcl(i0,spin)
hij -= big_array_exchange_integrals(i,h,p)!get_mo_bielec_integral_schwartz(h,i,i,p,mo_integrals_map)
hij -= big_array_exchange_integrals(i,h,p)!get_mo_two_e_integral_schwartz(h,i,i,p,mo_integrals_map)
enddo
hij = hij * phase
@ -84,8 +84,8 @@ BEGIN_PROVIDER [double precision, fock_wee_closed_shell, (mo_num, mo_num) ]
i=occ(i0,1)
do j0 = 1, n_occ_ab_virt(1)
j = occ_virt(j0,1)
call get_mo_bielec_integrals_coulomb_ii(i,j,mo_num,array_coulomb,mo_integrals_map)
call get_mo_bielec_integrals_exch_ii(i,j,mo_num,array_exchange,mo_integrals_map)
call get_mo_two_e_integrals_coulomb_ii(i,j,mo_num,array_coulomb,mo_integrals_map)
call get_mo_two_e_integrals_exch_ii(i,j,mo_num,array_exchange,mo_integrals_map)
double precision :: accu
accu = 0.d0
do k0 = 1, n_occ_ab(1)
@ -102,8 +102,8 @@ BEGIN_PROVIDER [double precision, fock_wee_closed_shell, (mo_num, mo_num) ]
i=occ_virt(i0,1)
do j0 = 1, n_occ_ab_virt(1)
j = occ_virt(j0,1)
call get_mo_bielec_integrals_coulomb_ii(i,j,mo_num,array_coulomb,mo_integrals_map)
call get_mo_bielec_integrals_exch_ii(i,j,mo_num,array_exchange,mo_integrals_map)
call get_mo_two_e_integrals_coulomb_ii(i,j,mo_num,array_coulomb,mo_integrals_map)
call get_mo_two_e_integrals_exch_ii(i,j,mo_num,array_exchange,mo_integrals_map)
accu = 0.d0
do k0 = 1, n_occ_ab(1)
k = occ(k0,1)
@ -119,8 +119,8 @@ BEGIN_PROVIDER [double precision, fock_wee_closed_shell, (mo_num, mo_num) ]
i=occ(i0,1)
do j0 = 1, n_occ_ab(1)
j = occ(j0,1)
call get_mo_bielec_integrals_coulomb_ii(i,j,mo_num,array_coulomb,mo_integrals_map)
call get_mo_bielec_integrals_exch_ii(i,j,mo_num,array_exchange,mo_integrals_map)
call get_mo_two_e_integrals_coulomb_ii(i,j,mo_num,array_coulomb,mo_integrals_map)
call get_mo_two_e_integrals_exch_ii(i,j,mo_num,array_exchange,mo_integrals_map)
accu = 0.d0
do k0 = 1, n_occ_ab(1)
k = occ(k0,1)

4
src/determinants/psi_energy_mono_elec.irp.f
View File

@ -7,13 +7,13 @@
! psi_energy_h_core = $\langle \Psi | h_{core} |\Psi \rangle$
!
! computed using the :c:data:`one_body_dm_mo_alpha` +
! :c:data:`one_body_dm_mo_beta` and :c:data:`mo_mono_elec_integrals`
! :c:data:`one_body_dm_mo_beta` and :c:data:`mo_one_e_integrals`
END_DOC
psi_energy_h_core = 0.d0
do i = 1, N_states
do j = 1, mo_num
do k = 1, mo_num
psi_energy_h_core(i) += mo_mono_elec_integrals(k,j) * (one_body_dm_mo_alpha(k,j,i) + one_body_dm_mo_beta(k,j,i))
psi_energy_h_core(i) += mo_one_e_integrals(k,j) * (one_body_dm_mo_alpha(k,j,i) + one_body_dm_mo_beta(k,j,i))
enddo
enddo
enddo

42
src/determinants/ref_bitmask.irp.f
View File

@ -1,8 +1,8 @@
BEGIN_PROVIDER [ double precision, ref_bitmask_energy ]
&BEGIN_PROVIDER [ double precision, mono_elec_ref_bitmask_energy ]
&BEGIN_PROVIDER [ double precision, kinetic_ref_bitmask_energy ]
&BEGIN_PROVIDER [ double precision, nucl_elec_ref_bitmask_energy ]
&BEGIN_PROVIDER [ double precision, bi_elec_ref_bitmask_energy ]
&BEGIN_PROVIDER [ double precision, ref_bitmask_one_e_energy ]
&BEGIN_PROVIDER [ double precision, ref_bitmask_kinetic_energy ]
&BEGIN_PROVIDER [ double precision, ref_bitmask_e_n_energy ]
&BEGIN_PROVIDER [ double precision, ref_bitmask_two_e_energy ]
use bitmasks
implicit none
BEGIN_DOC
@ -17,41 +17,41 @@
ref_bitmask_energy = 0.d0
mono_elec_ref_bitmask_energy = 0.d0
kinetic_ref_bitmask_energy = 0.d0
nucl_elec_ref_bitmask_energy = 0.d0
bi_elec_ref_bitmask_energy = 0.d0
ref_bitmask_one_e_energy = 0.d0
ref_bitmask_kinetic_energy = 0.d0
ref_bitmask_e_n_energy = 0.d0
ref_bitmask_two_e_energy = 0.d0
do i = 1, elec_beta_num
ref_bitmask_energy += mo_mono_elec_integrals(occ(i,1),occ(i,1)) + mo_mono_elec_integrals(occ(i,2),occ(i,2))
kinetic_ref_bitmask_energy += mo_kinetic_integrals(occ(i,1),occ(i,1)) + mo_kinetic_integrals(occ(i,2),occ(i,2))
nucl_elec_ref_bitmask_energy += mo_nucl_elec_integrals(occ(i,1),occ(i,1)) + mo_nucl_elec_integrals(occ(i,2),occ(i,2))
ref_bitmask_energy += mo_one_e_integrals(occ(i,1),occ(i,1)) + mo_one_e_integrals(occ(i,2),occ(i,2))
ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1)) + mo_kinetic_integrals(occ(i,2),occ(i,2))
ref_bitmask_e_n_energy += mo_integrals_n_e(occ(i,1),occ(i,1)) + mo_integrals_n_e(occ(i,2),occ(i,2))
enddo
do i = elec_beta_num+1,elec_alpha_num
ref_bitmask_energy += mo_mono_elec_integrals(occ(i,1),occ(i,1))
kinetic_ref_bitmask_energy += mo_kinetic_integrals(occ(i,1),occ(i,1))
nucl_elec_ref_bitmask_energy += mo_nucl_elec_integrals(occ(i,1),occ(i,1))
ref_bitmask_energy += mo_one_e_integrals(occ(i,1),occ(i,1))
ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1))
ref_bitmask_e_n_energy += mo_integrals_n_e(occ(i,1),occ(i,1))
enddo
do j= 1, elec_alpha_num
do i = j+1, elec_alpha_num
bi_elec_ref_bitmask_energy += mo_bielec_integral_jj_anti(occ(i,1),occ(j,1))
ref_bitmask_energy += mo_bielec_integral_jj_anti(occ(i,1),occ(j,1))
ref_bitmask_two_e_energy += mo_two_e_integrals_jj_anti(occ(i,1),occ(j,1))
ref_bitmask_energy += mo_two_e_integrals_jj_anti(occ(i,1),occ(j,1))
enddo
enddo
do j= 1, elec_beta_num
do i = j+1, elec_beta_num
bi_elec_ref_bitmask_energy += mo_bielec_integral_jj_anti(occ(i,2),occ(j,2))
ref_bitmask_energy += mo_bielec_integral_jj_anti(occ(i,2),occ(j,2))
ref_bitmask_two_e_energy += mo_two_e_integrals_jj_anti(occ(i,2),occ(j,2))
ref_bitmask_energy += mo_two_e_integrals_jj_anti(occ(i,2),occ(j,2))
enddo
do i= 1, elec_alpha_num
bi_elec_ref_bitmask_energy += mo_bielec_integral_jj(occ(i,1),occ(j,2))
ref_bitmask_energy += mo_bielec_integral_jj(occ(i,1),occ(j,2))
ref_bitmask_two_e_energy += mo_two_e_integrals_jj(occ(i,1),occ(j,2))
ref_bitmask_energy += mo_two_e_integrals_jj(occ(i,1),occ(j,2))
enddo
enddo
mono_elec_ref_bitmask_energy = kinetic_ref_bitmask_energy + nucl_elec_ref_bitmask_energy
ref_bitmask_one_e_energy = ref_bitmask_kinetic_energy + ref_bitmask_e_n_energy
END_PROVIDER

24
src/determinants/single_excitations.irp.f
View File

@ -44,16 +44,16 @@ BEGIN_PROVIDER [double precision, fock_operator_closed_shell_ref_bitmask, (mo_nu
i=occ(i0,1)
do j0 = 1, n_occ_ab_virt(1)
j = occ_virt(j0,1)
call get_mo_bielec_integrals_coulomb_ii(i,j,mo_num,array_coulomb,mo_integrals_map)
call get_mo_bielec_integrals_exch_ii(i,j,mo_num,array_exchange,mo_integrals_map)
call get_mo_two_e_integrals_coulomb_ii(i,j,mo_num,array_coulomb,mo_integrals_map)
call get_mo_two_e_integrals_exch_ii(i,j,mo_num,array_exchange,mo_integrals_map)
double precision :: accu
accu = 0.d0
do k0 = 1, n_occ_ab(1)
k = occ(k0,1)
accu += 2.d0 * array_coulomb(k) - array_exchange(k)
enddo
fock_operator_closed_shell_ref_bitmask(i,j) = accu + mo_mono_elec_integrals(i,j)
fock_operator_closed_shell_ref_bitmask(j,i) = accu + mo_mono_elec_integrals(i,j)
fock_operator_closed_shell_ref_bitmask(i,j) = accu + mo_one_e_integrals(i,j)
fock_operator_closed_shell_ref_bitmask(j,i) = accu + mo_one_e_integrals(i,j)
enddo
enddo
@ -62,15 +62,15 @@ BEGIN_PROVIDER [double precision, fock_operator_closed_shell_ref_bitmask, (mo_nu
i=occ_virt(i0,1)
do j0 = 1, n_occ_ab_virt(1)
j = occ_virt(j0,1)
call get_mo_bielec_integrals_coulomb_ii(i,j,mo_num,array_coulomb,mo_integrals_map)
call get_mo_bielec_integrals_exch_ii(i,j,mo_num,array_exchange,mo_integrals_map)
call get_mo_two_e_integrals_coulomb_ii(i,j,mo_num,array_coulomb,mo_integrals_map)
call get_mo_two_e_integrals_exch_ii(i,j,mo_num,array_exchange,mo_integrals_map)
accu = 0.d0
do k0 = 1, n_occ_ab(1)
k = occ(k0,1)
accu += 2.d0 * array_coulomb(k) - array_exchange(k)
enddo
fock_operator_closed_shell_ref_bitmask(i,j) = accu+ mo_mono_elec_integrals(i,j)
fock_operator_closed_shell_ref_bitmask(j,i) = accu+ mo_mono_elec_integrals(i,j)
fock_operator_closed_shell_ref_bitmask(i,j) = accu+ mo_one_e_integrals(i,j)
fock_operator_closed_shell_ref_bitmask(j,i) = accu+ mo_one_e_integrals(i,j)
enddo
enddo
@ -79,15 +79,15 @@ BEGIN_PROVIDER [double precision, fock_operator_closed_shell_ref_bitmask, (mo_nu
i=occ(i0,1)
do j0 = 1, n_occ_ab(1)
j = occ(j0,1)
call get_mo_bielec_integrals_coulomb_ii(i,j,mo_num,array_coulomb,mo_integrals_map)
call get_mo_bielec_integrals_exch_ii(i,j,mo_num,array_exchange,mo_integrals_map)
call get_mo_two_e_integrals_coulomb_ii(i,j,mo_num,array_coulomb,mo_integrals_map)
call get_mo_two_e_integrals_exch_ii(i,j,mo_num,array_exchange,mo_integrals_map)
accu = 0.d0
do k0 = 1, n_occ_ab(1)
k = occ(k0,1)
accu += 2.d0 * array_coulomb(k) - array_exchange(k)
enddo
fock_operator_closed_shell_ref_bitmask(i,j) = accu+ mo_mono_elec_integrals(i,j)
fock_operator_closed_shell_ref_bitmask(j,i) = accu+ mo_mono_elec_integrals(i,j)
fock_operator_closed_shell_ref_bitmask(i,j) = accu+ mo_one_e_integrals(i,j)
fock_operator_closed_shell_ref_bitmask(j,i) = accu+ mo_one_e_integrals(i,j)
enddo
enddo
deallocate(array_coulomb,array_exchange)

118
src/determinants/slater_rules.irp.f
View File

@ -476,13 +476,13 @@ subroutine i_H_j_s2(key_i,key_j,Nint,hij,s2)
integer :: exc(0:2,2,2)
integer :: degree
double precision :: get_mo_bielec_integral
double precision :: get_two_e_integral
integer :: m,n,p,q
integer :: i,j,k
integer :: occ(Nint*bit_kind_size,2)
double precision :: diag_H_mat_elem, phase
integer :: n_occ_ab(2)
PROVIDE mo_bielec_integrals_in_map mo_integrals_map big_array_exchange_integrals
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
@ -509,7 +509,7 @@ subroutine i_H_j_s2(key_i,key_j,Nint,hij,s2)
else if (exc(1,2,1) ==exc(1,1,2))then
hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2))
else
hij = phase*get_mo_bielec_integral( &
hij = phase*get_two_e_integral( &
exc(1,1,1), &
exc(1,1,2), &
exc(1,2,1), &
@ -517,24 +517,24 @@ subroutine i_H_j_s2(key_i,key_j,Nint,hij,s2)
endif
! Double alpha
else if (exc(0,1,1) == 2) then
hij = phase*(get_mo_bielec_integral( &
hij = phase*(get_two_e_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(1,2,1), &
exc(2,2,1) ,mo_integrals_map) - &
get_mo_bielec_integral( &
get_two_e_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(2,2,1), &
exc(1,2,1) ,mo_integrals_map) )
! Double beta
else if (exc(0,1,2) == 2) then
hij = phase*(get_mo_bielec_integral( &
hij = phase*(get_two_e_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(1,2,2), &
exc(2,2,2) ,mo_integrals_map) - &
get_mo_bielec_integral( &
get_two_e_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(2,2,2), &
@ -578,13 +578,13 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
integer :: exc(0:2,2,2)
integer :: degree
double precision :: get_mo_bielec_integral
double precision :: get_two_e_integral
integer :: m,n,p,q
integer :: i,j,k
integer :: occ(Nint*bit_kind_size,2)
double precision :: diag_H_mat_elem, phase
integer :: n_occ_ab(2)
PROVIDE mo_bielec_integrals_in_map mo_integrals_map big_array_exchange_integrals
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
@ -608,7 +608,7 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
else if (exc(1,2,1) ==exc(1,1,2))then
hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2))
else
hij = phase*get_mo_bielec_integral( &
hij = phase*get_two_e_integral( &
exc(1,1,1), &
exc(1,1,2), &
exc(1,2,1), &
@ -616,24 +616,24 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
endif
else if (exc(0,1,1) == 2) then
! Double alpha
hij = phase*(get_mo_bielec_integral( &
hij = phase*(get_two_e_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(1,2,1), &
exc(2,2,1) ,mo_integrals_map) - &
get_mo_bielec_integral( &
get_two_e_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(2,2,1), &
exc(1,2,1) ,mo_integrals_map) )
else if (exc(0,1,2) == 2) then
! Double beta
hij = phase*(get_mo_bielec_integral( &
hij = phase*(get_two_e_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(1,2,2), &
exc(2,2,2) ,mo_integrals_map) - &
get_mo_bielec_integral( &
get_two_e_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(2,2,2), &
@ -677,7 +677,7 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble,phase)
integer :: exc(0:2,2,2)
integer :: degree
double precision :: get_mo_bielec_integral
double precision :: get_two_e_integral
integer :: m,n,p,q
integer :: i,j,k
integer :: occ(Nint*bit_kind_size,2)
@ -685,7 +685,7 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble,phase)
integer :: n_occ_ab(2)
logical :: has_mipi(Nint*bit_kind_size)
double precision :: mipi(Nint*bit_kind_size), miip(Nint*bit_kind_size)
PROVIDE mo_bielec_integrals_in_map mo_integrals_map
PROVIDE mo_two_e_integrals_in_map mo_integrals_map
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
@ -704,19 +704,19 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble,phase)
call get_double_excitation(key_i,key_j,exc,phase,Nint)
if (exc(0,1,1) == 1) then
! Mono alpha, mono beta
hij = phase*get_mo_bielec_integral( &
hij = phase*get_two_e_integral( &
exc(1,1,1), &
exc(1,1,2), &
exc(1,2,1), &
exc(1,2,2) ,mo_integrals_map)
else if (exc(0,1,1) == 2) then
! Double alpha
hij = phase*(get_mo_bielec_integral( &
hij = phase*(get_two_e_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(1,2,1), &
exc(2,2,1) ,mo_integrals_map) - &
get_mo_bielec_integral( &
get_two_e_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(2,2,1), &
@ -724,12 +724,12 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble,phase)
else if (exc(0,1,2) == 2) then
! Double beta
hij = phase*(get_mo_bielec_integral( &
hij = phase*(get_two_e_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(1,2,2), &
exc(2,2,2) ,mo_integrals_map) - &
get_mo_bielec_integral( &
get_two_e_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(2,2,2), &
@ -747,15 +747,15 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble,phase)
do k = 1, elec_alpha_num
i = occ(k,1)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
mipi(i) = get_two_e_integral(m,i,p,i,mo_integrals_map)
miip(i) = get_two_e_integral(m,i,i,p,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, elec_beta_num
i = occ(k,2)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
mipi(i) = get_two_e_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
@ -774,15 +774,15 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble,phase)
do k = 1, elec_beta_num
i = occ(k,2)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
mipi(i) = get_two_e_integral(m,i,p,i,mo_integrals_map)
miip(i) = get_two_e_integral(m,i,i,p,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, elec_alpha_num
i = occ(k,1)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
mipi(i) = get_two_e_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
@ -795,7 +795,7 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble,phase)
enddo
endif
hmono = mo_mono_elec_integrals(m,p)
hmono = mo_one_e_integrals(m,p)
hij = phase*(hdouble + hmono)
case (0)
@ -1608,29 +1608,29 @@ double precision function diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Ni
if ( (s1 == 1).and.(s2 == 1) ) then ! alpha/alpha
diag_H_mat_elem_fock = E0 &
- fock_diag_tmp(1,h1) &
+ ( fock_diag_tmp(1,p1) - mo_bielec_integral_jj_anti(h1,p1) ) &
- ( fock_diag_tmp(1,h2) - mo_bielec_integral_jj_anti(h1,h2) &
+ mo_bielec_integral_jj_anti(p1,h2) ) &
+ ( fock_diag_tmp(1,p2) - mo_bielec_integral_jj_anti(h1,p2) &
+ mo_bielec_integral_jj_anti(p1,p2) - mo_bielec_integral_jj_anti(h2,p2) )
+ ( fock_diag_tmp(1,p1) - mo_two_e_integrals_jj_anti(h1,p1) ) &
- ( fock_diag_tmp(1,h2) - mo_two_e_integrals_jj_anti(h1,h2) &
+ mo_two_e_integrals_jj_anti(p1,h2) ) &
+ ( fock_diag_tmp(1,p2) - mo_two_e_integrals_jj_anti(h1,p2) &
+ mo_two_e_integrals_jj_anti(p1,p2) - mo_two_e_integrals_jj_anti(h2,p2) )
else if ( (s1 == 2).and.(s2 == 2) ) then ! beta/beta
diag_H_mat_elem_fock = E0 &
- fock_diag_tmp(2,h1) &
+ ( fock_diag_tmp(2,p1) - mo_bielec_integral_jj_anti(h1,p1) ) &
- ( fock_diag_tmp(2,h2) - mo_bielec_integral_jj_anti(h1,h2) &
+ mo_bielec_integral_jj_anti(p1,h2) ) &
+ ( fock_diag_tmp(2,p2) - mo_bielec_integral_jj_anti(h1,p2) &
+ mo_bielec_integral_jj_anti(p1,p2) - mo_bielec_integral_jj_anti(h2,p2) )
+ ( fock_diag_tmp(2,p1) - mo_two_e_integrals_jj_anti(h1,p1) ) &
- ( fock_diag_tmp(2,h2) - mo_two_e_integrals_jj_anti(h1,h2) &
+ mo_two_e_integrals_jj_anti(p1,h2) ) &
+ ( fock_diag_tmp(2,p2) - mo_two_e_integrals_jj_anti(h1,p2) &
+ mo_two_e_integrals_jj_anti(p1,p2) - mo_two_e_integrals_jj_anti(h2,p2) )
else ! alpha/beta
diag_H_mat_elem_fock = E0 &
- fock_diag_tmp(1,h1) &
+ ( fock_diag_tmp(1,p1) - mo_bielec_integral_jj_anti(h1,p1) ) &
- ( fock_diag_tmp(2,h2) - mo_bielec_integral_jj(h1,h2) &
+ mo_bielec_integral_jj(p1,h2) ) &
+ ( fock_diag_tmp(2,p2) - mo_bielec_integral_jj(h1,p2) &
+ mo_bielec_integral_jj(p1,p2) - mo_bielec_integral_jj_anti(h2,p2) )
+ ( fock_diag_tmp(1,p1) - mo_two_e_integrals_jj_anti(h1,p1) ) &
- ( fock_diag_tmp(2,h2) - mo_two_e_integrals_jj(h1,h2) &
+ mo_two_e_integrals_jj(p1,h2) ) &
+ ( fock_diag_tmp(2,p2) - mo_two_e_integrals_jj(h1,p2) &
+ mo_two_e_integrals_jj(p1,p2) - mo_two_e_integrals_jj_anti(h2,p2) )
endif
@ -1639,10 +1639,10 @@ double precision function diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Ni
call decode_exc(exc,1,h1,p1,h2,p2,s1,s2)
if (s1 == 1) then
diag_H_mat_elem_fock = E0 - fock_diag_tmp(1,h1) &
+ ( fock_diag_tmp(1,p1) - mo_bielec_integral_jj_anti(h1,p1) )
+ ( fock_diag_tmp(1,p1) - mo_two_e_integrals_jj_anti(h1,p1) )
else
diag_H_mat_elem_fock = E0 - fock_diag_tmp(2,h1) &
+ ( fock_diag_tmp(2,p1) - mo_bielec_integral_jj_anti(h1,p1) )
+ ( fock_diag_tmp(2,p1) - mo_two_e_integrals_jj_anti(h1,p1) )
endif
else if (degree == 0) then
@ -1745,16 +1745,16 @@ subroutine a_operator(iorb,ispin,key,hjj,Nint,na,nb)
call bitstring_to_list_ab(key, occ, tmp, Nint)
na = na-1
hjj = hjj - mo_mono_elec_integrals(iorb,iorb)
hjj = hjj - mo_one_e_integrals(iorb,iorb)
! Same spin
do i=1,na
hjj = hjj - mo_bielec_integral_jj_anti(occ(i,ispin),iorb)
hjj = hjj - mo_two_e_integrals_jj_anti(occ(i,ispin),iorb)
enddo
! Opposite spin
do i=1,nb
hjj = hjj - mo_bielec_integral_jj(occ(i,other_spin),iorb)
hjj = hjj - mo_two_e_integrals_jj(occ(i,other_spin),iorb)
enddo
end
@ -1798,16 +1798,16 @@ subroutine ac_operator(iorb,ispin,key,hjj,Nint,na,nb)
! print *, iorb, mo_num
! stop -1
! endif
hjj = hjj + mo_mono_elec_integrals(iorb,iorb)
hjj = hjj + mo_one_e_integrals(iorb,iorb)
! Same spin
do i=1,na
hjj = hjj + mo_bielec_integral_jj_anti(occ(i,ispin),iorb)
hjj = hjj + mo_two_e_integrals_jj_anti(occ(i,ispin),iorb)
enddo
! Opposite spin
do i=1,nb
hjj = hjj + mo_bielec_integral_jj(occ(i,other_spin),iorb)
hjj = hjj + mo_two_e_integrals_jj(occ(i,other_spin),iorb)
enddo
na = na+1
end
@ -2183,7 +2183,7 @@ subroutine i_H_j_mono_spin(key_i,key_j,Nint,spin,hij)
integer :: exc(0:2,2)
double precision :: phase
PROVIDE big_array_exchange_integrals mo_bielec_integrals_in_map
PROVIDE big_array_exchange_integrals mo_two_e_integrals_in_map
call get_mono_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint)
call get_mono_excitation_from_fock(key_i,key_j,exc(1,1),exc(1,2),spin,phase,hij)
@ -2202,16 +2202,16 @@ subroutine i_H_j_double_spin(key_i,key_j,Nint,hij)
integer :: exc(0:2,2)
double precision :: phase
double precision, external :: get_mo_bielec_integral
double precision, external :: get_two_e_integral
PROVIDE big_array_exchange_integrals mo_bielec_integrals_in_map
PROVIDE big_array_exchange_integrals mo_two_e_integrals_in_map
call get_double_excitation_spin(key_i,key_j,exc,phase,Nint)
hij = phase*(get_mo_bielec_integral( &
hij = phase*(get_two_e_integral( &
exc(1,1), &
exc(2,1), &
exc(1,2), &
exc(2,2), mo_integrals_map) - &
get_mo_bielec_integral( &
get_two_e_integral( &
exc(1,1), &
exc(2,1), &
exc(2,2), &
@ -2231,9 +2231,9 @@ subroutine i_H_j_double_alpha_beta(key_i,key_j,Nint,hij)
integer :: exc(0:2,2,2)
double precision :: phase, phase2
double precision, external :: get_mo_bielec_integral
double precision, external :: get_two_e_integral
PROVIDE big_array_exchange_integrals mo_bielec_integrals_in_map
PROVIDE big_array_exchange_integrals mo_two_e_integrals_in_map
call get_mono_excitation_spin(key_i(1,1),key_j(1,1),exc(0,1,1),phase,Nint)
call get_mono_excitation_spin(key_i(1,2),key_j(1,2),exc(0,1,2),phase2,Nint)
@ -2243,7 +2243,7 @@ subroutine i_H_j_double_alpha_beta(key_i,key_j,Nint,hij)
else if (exc(1,2,1) == exc(1,1,2)) then
hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2))
else
hij = phase*get_mo_bielec_integral( &
hij = phase*get_two_e_integral( &
exc(1,1,1), &
exc(1,1,2), &
exc(1,2,1), &

54
src/determinants/slater_rules_wee_mono.irp.f
View File

@ -13,7 +13,7 @@ subroutine i_Wee_j_mono(key_i,key_j,Nint,spin,hij)
integer :: exc(0:2,2)
double precision :: phase
PROVIDE big_array_exchange_integrals mo_bielec_integrals_in_map
PROVIDE big_array_exchange_integrals mo_two_e_integrals_in_map
call get_mono_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint)
call mono_excitation_wee(key_i,key_j,exc(1,1),exc(1,2),spin,phase,hij)
@ -53,7 +53,7 @@ double precision function diag_wee_mat_elem(det_in,Nint)
nexc(2) = nexc(2) + popcnt(hole(i,2))
enddo
diag_wee_mat_elem = bi_elec_ref_bitmask_energy
diag_wee_mat_elem = ref_bitmask_two_e_energy
if (nexc(1)+nexc(2) == 0) then
return
endif
@ -75,15 +75,15 @@ double precision function diag_wee_mat_elem(det_in,Nint)
nb = elec_num_tab(iand(ispin,1)+1)
do i=1,nexc(ispin)
!DIR$ FORCEINLINE
call ac_operator_bielec( occ_particle(i,ispin), ispin, det_tmp, diag_wee_mat_elem, Nint,na,nb)
call ac_operator_two_e( occ_particle(i,ispin), ispin, det_tmp, diag_wee_mat_elem, Nint,na,nb)
!DIR$ FORCEINLINE
call a_operator_bielec ( occ_hole (i,ispin), ispin, det_tmp, diag_wee_mat_elem, Nint,na,nb)
call a_operator_two_e ( occ_hole (i,ispin), ispin, det_tmp, diag_wee_mat_elem, Nint,na,nb)
enddo
enddo
end
subroutine a_operator_bielec(iorb,ispin,key,hjj,Nint,na,nb)
subroutine a_operator_two_e(iorb,ispin,key,hjj,Nint,na,nb)
use bitmasks
implicit none
BEGIN_DOC
@ -116,18 +116,18 @@ subroutine a_operator_bielec(iorb,ispin,key,hjj,Nint,na,nb)
! Same spin
do i=1,na
hjj = hjj - mo_bielec_integral_jj_anti(occ(i,ispin),iorb)
hjj = hjj - mo_two_e_integrals_jj_anti(occ(i,ispin),iorb)
enddo
! Opposite spin
do i=1,nb
hjj = hjj - mo_bielec_integral_jj(occ(i,other_spin),iorb)
hjj = hjj - mo_two_e_integrals_jj(occ(i,other_spin),iorb)
enddo
end
subroutine ac_operator_bielec(iorb,ispin,key,hjj,Nint,na,nb)
subroutine ac_operator_two_e(iorb,ispin,key,hjj,Nint,na,nb)
use bitmasks
implicit none
BEGIN_DOC
@ -162,19 +162,19 @@ subroutine ac_operator_bielec(iorb,ispin,key,hjj,Nint,na,nb)
! Same spin
do i=1,na
hjj = hjj + mo_bielec_integral_jj_anti(occ(i,ispin),iorb)
hjj = hjj + mo_two_e_integrals_jj_anti(occ(i,ispin),iorb)
enddo
! Opposite spin
do i=1,nb
hjj = hjj + mo_bielec_integral_jj(occ(i,other_spin),iorb)
hjj = hjj + mo_two_e_integrals_jj(occ(i,other_spin),iorb)
enddo
na = na+1
end
subroutine i_H_j_mono_spin_monoelec(key_i,key_j,Nint,spin,hij)
subroutine i_H_j_mono_spin_one_e(key_i,key_j,Nint,spin,hij)
use bitmasks
implicit none
BEGIN_DOC
@ -192,11 +192,11 @@ subroutine i_H_j_mono_spin_monoelec(key_i,key_j,Nint,spin,hij)
integer :: m,p
m = exc(1,1)
p = exc(1,2)
hij = phase * mo_mono_elec_integrals(m,p)
hij = phase * mo_one_e_integrals(m,p)
end
double precision function diag_H_mat_elem_monoelec(det_in,Nint)
double precision function diag_H_mat_elem_one_e(det_in,Nint)
use bitmasks
implicit none
BEGIN_DOC
@ -217,7 +217,7 @@ double precision function diag_H_mat_elem_monoelec(det_in,Nint)
ASSERT (sum(popcnt(det_in(:,1))) == elec_alpha_num)
ASSERT (sum(popcnt(det_in(:,2))) == elec_beta_num)
diag_H_mat_elem_monoelec = 0.d0
diag_H_mat_elem_one_e = 0.d0
!call debug_det(det_in,Nint)
integer :: tmp(2)
@ -225,13 +225,13 @@ double precision function diag_H_mat_elem_monoelec(det_in,Nint)
call bitstring_to_list_ab(det_in, occ_particle, tmp, Nint)
do ispin = 1,2
do i = 1, tmp(ispin)
diag_H_mat_elem_monoelec += mo_mono_elec_integrals(occ_particle(i,ispin),occ_particle(i,ispin))
diag_H_mat_elem_one_e += mo_one_e_integrals(occ_particle(i,ispin),occ_particle(i,ispin))
enddo
enddo
end
subroutine i_H_j_monoelec(key_i,key_j,Nint,hij)
subroutine i_H_j_one_e(key_i,key_j,Nint,hij)
use bitmasks
implicit none
BEGIN_DOC
@ -242,7 +242,7 @@ subroutine i_H_j_monoelec(key_i,key_j,Nint,hij)
double precision, intent(out) :: hij
integer :: degree,m,p
double precision :: diag_H_mat_elem_monoelec,phase
double precision :: diag_H_mat_elem_one_e,phase
integer :: exc(0:2,2,2)
call get_excitation_degree(key_i,key_j,degree,Nint)
hij = 0.d0
@ -250,7 +250,7 @@ subroutine i_H_j_monoelec(key_i,key_j,Nint,hij)
return
endif
if(degree==0)then
hij = diag_H_mat_elem_monoelec(key_i,N_int)
hij = diag_H_mat_elem_one_e(key_i,N_int)
else
call get_mono_excitation(key_i,key_j,exc,phase,Nint)
if (exc(0,1,1) == 1) then
@ -262,12 +262,12 @@ subroutine i_H_j_monoelec(key_i,key_j,Nint,hij)
m = exc(1,1,2)
p = exc(1,2,2)
endif
hij = phase * mo_mono_elec_integrals(m,p)
hij = phase * mo_one_e_integrals(m,p)
endif
end
subroutine i_H_j_bielec(key_i,key_j,Nint,hij)
subroutine i_H_j_two_e(key_i,key_j,Nint,hij)
use bitmasks
implicit none
BEGIN_DOC
@ -279,13 +279,13 @@ subroutine i_H_j_bielec(key_i,key_j,Nint,hij)
integer :: exc(0:2,2,2)
integer :: degree
double precision :: get_mo_bielec_integral
double precision :: get_two_e_integral
integer :: m,n,p,q
integer :: i,j,k
integer :: occ(Nint*bit_kind_size,2)
double precision :: diag_H_mat_elem, phase,phase_2
integer :: n_occ_ab(2)
PROVIDE mo_bielec_integrals_in_map mo_integrals_map big_array_exchange_integrals bi_elec_ref_bitmask_energy
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals ref_bitmask_two_e_energy
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
@ -308,7 +308,7 @@ subroutine i_H_j_bielec(key_i,key_j,Nint,hij)
else if (exc(1,2,1) ==exc(1,1,2))then
hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2))
else
hij = phase*get_mo_bielec_integral( &
hij = phase*get_two_e_integral( &
exc(1,1,1), &
exc(1,1,2), &
exc(1,2,1), &
@ -316,24 +316,24 @@ subroutine i_H_j_bielec(key_i,key_j,Nint,hij)
endif
else if (exc(0,1,1) == 2) then
! Double alpha
hij = phase*(get_mo_bielec_integral( &
hij = phase*(get_two_e_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(1,2,1), &
exc(2,2,1) ,mo_integrals_map) - &
get_mo_bielec_integral( &
get_two_e_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(2,2,1), &
exc(1,2,1) ,mo_integrals_map) )
else if (exc(0,1,2) == 2) then
! Double beta
hij = phase*(get_mo_bielec_integral( &
hij = phase*(get_two_e_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(1,2,2), &
exc(2,2,2) ,mo_integrals_map) - &
get_mo_bielec_integral( &
get_two_e_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(2,2,2), &

2
src/dft_utils_one_e/one_e_energy_dft.irp.f
View File

@ -13,7 +13,7 @@
do i = 1, mo_num
do j = 1, mo_num
psi_dft_energy_kinetic(istate) += ( one_body_dm_mo_alpha_for_dft(j,i,istate)+one_body_dm_mo_beta_for_dft(j,i,istate)) * mo_kinetic_integrals(j,i)
psi_dft_energy_nuclear_elec(istate) += ( one_body_dm_mo_alpha_for_dft(j,i,istate)+one_body_dm_mo_beta_for_dft(j,i,istate)) * mo_nucl_elec_integrals(j,i)
psi_dft_energy_nuclear_elec(istate) += ( one_body_dm_mo_alpha_for_dft(j,i,istate)+one_body_dm_mo_beta_for_dft(j,i,istate)) * mo_integrals_n_e(j,i)
enddo
enddo
enddo

10
src/dft_utils_one_e/sr_coulomb.irp.f
View File

@ -9,7 +9,7 @@
! = $1/2 \int dr \int r' \rho(r) \rho(r') W_{ee}^{sr}$
END_DOC
integer :: i,j,k,l,m,n,istate
double precision :: get_mo_bielec_integral,get_mo_bielec_integral_erf
double precision :: get_two_e_integral,get_mo_two_e_integral_erf
double precision :: integral, integral_erf, contrib
double precision :: integrals_array(mo_num,mo_num),integrals_erf_array(mo_num,mo_num)
short_range_Hartree_operator = 0.d0
@ -17,8 +17,8 @@
do i = 1, mo_num
do j = 1, mo_num
if(dabs(one_body_dm_average_mo_for_dft(j,i)).le.1.d-12)cycle
call get_mo_bielec_integrals_i1j1(i,j,mo_num,integrals_array,mo_integrals_map)
call get_mo_bielec_integrals_erf_i1j1(i,j,mo_num,integrals_erf_array,mo_integrals_erf_map)
call get_mo_two_e_integrals_i1j1(i,j,mo_num,integrals_array,mo_integrals_map)
call get_mo_two_e_integrals_erf_i1j1(i,j,mo_num,integrals_erf_array,mo_integrals_erf_map)
do istate = 1, N_states
do k = 1, mo_num
do l = 1, mo_num
@ -54,10 +54,10 @@ END_PROVIDER
do istate = 1, N_states
do i = 1, mo_num
do j = 1, mo_num
effective_one_e_potential(i,j,istate) = short_range_Hartree_operator(i,j,istate) + mo_nucl_elec_integrals(i,j) + mo_kinetic_integrals(i,j) &
effective_one_e_potential(i,j,istate) = short_range_Hartree_operator(i,j,istate) + mo_integrals_n_e(i,j) + mo_kinetic_integrals(i,j) &
+ 0.5d0 * (potential_x_alpha_mo(i,j,istate) + potential_c_alpha_mo(i,j,istate) &
+ potential_x_beta_mo(i,j,istate) + potential_c_beta_mo(i,j,istate) )
effective_one_e_potential_without_kin(i,j,istate) = short_range_Hartree_operator(i,j,istate) + mo_nucl_elec_integrals(i,j) &
effective_one_e_potential_without_kin(i,j,istate) = short_range_Hartree_operator(i,j,istate) + mo_integrals_n_e(i,j) &
+ 0.5d0 * (potential_x_alpha_mo(i,j,istate) + potential_c_alpha_mo(i,j,istate) &
+ potential_x_beta_mo(i,j,istate) + potential_c_beta_mo(i,j,istate) )
enddo

30
src/dressing/alpha_factory.irp.f
View File

@ -722,7 +722,7 @@ subroutine get_d2(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
!double precision, external :: get_phase_bi
double precision, external :: mo_bielec_integral
double precision, external :: mo_two_e_integral
integer :: i, j, tip, ma, mi, puti, putj
integer :: h1, h2, p1, p2, i1, i2
@ -758,7 +758,7 @@ subroutine get_d2(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp)
!h1 = h(1, ma)
!h2 = h(2, ma)
!hij = (mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
!hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
if(ma == 1) then
abuf(indexes(putj, puti)) = i_gen
indexes(putj, puti) += 1
@ -779,7 +779,7 @@ subroutine get_d2(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp)
if(banned(puti,putj,bant)) cycle
!p1 = p(turn2(i), 1)
!hij = mo_bielec_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
!hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
abuf(indexes(puti, putj)) = i_gen
indexes(puti, putj) += 1
@ -801,7 +801,7 @@ subroutine get_d2(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp)
!i2 = turn2d(2, i, j)
!p1 = p(i1, ma)
!p2 = p(i2, ma)
!hij = (mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
!hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
abuf(indexes(puti, putj)) = i_gen
indexes(puti, putj) += 1
end do
@ -816,7 +816,7 @@ subroutine get_d2(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp)
if(banned(puti,putj,1)) cycle
!p2 = p(i, ma)
!hij = mo_bielec_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2)
!hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2)
abuf(indexes(min(puti, putj), max(puti, putj))) = i_gen
indexes(min(puti, putj), max(puti, putj)) += 1
end do
@ -828,7 +828,7 @@ subroutine get_d2(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp)
!p2 = p(2, mi)
!h1 = h(1, mi)
!h2 = h(2, mi)
!hij = (mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2)
!hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2)
abuf(indexes(puti, putj)) = i_gen
indexes(puti, putj) += 1
@ -851,7 +851,7 @@ subroutine get_d1(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
double precision :: hij, tmp_row(N_states, mo_num), tmp_row2(N_states, mo_num)
!double precision, external :: get_phase_bi
double precision, external :: mo_bielec_integral
double precision, external :: mo_two_e_integral
logical :: ok
logical, allocatable :: lbanned(:,:)
@ -892,12 +892,12 @@ subroutine get_d1(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp)
!tmp_row = 0d0
!do putj=1, hfix-1
! if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
! hij = (mo_bielec_integral(p1, p2, putj, hfix)-mo_bielec_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2)
! hij = (mo_two_e_integral(p1, p2, putj, hfix)-mo_two_e_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2)
! tmp_row(1:N_states,putj) += hij * coefs(1:N_states)
!end do
!do putj=hfix+1, mo_num
! if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
! hij = (mo_bielec_integral(p1, p2, hfix, putj)-mo_bielec_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2)
! hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2)
! tmp_row(1:N_states,putj) += hij * coefs(1:N_states)
!end do
@ -923,13 +923,13 @@ subroutine get_d1(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp)
!p1 fixed
! putj = p1
!if(.not. banned(putj,puti,bant)) then
! hij = mo_bielec_integral(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix)
! hij = mo_two_e_integral(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix)
! tmp_row(:,puti) += hij * coefs(:)
!end if
! putj = p2
!if(.not. banned(putj,puti,bant)) then
! hij = mo_bielec_integral(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix)
! hij = mo_two_e_integral(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix)
! tmp_row2(:,puti) += hij * coefs(:)
!end if
!end do
@ -963,12 +963,12 @@ subroutine get_d1(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp)
!tmp_row = 0d0
!do putj=1,hfix-1
! if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
! hij = (mo_bielec_integral(p1, p2, putj, hfix)-mo_bielec_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2)
! hij = (mo_two_e_integral(p1, p2, putj, hfix)-mo_two_e_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2)
! tmp_row(:,putj) += hij * coefs(:)
!end do
!do putj=hfix+1,mo_num
! if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
! hij = (mo_bielec_integral(p1, p2, hfix, putj)-mo_bielec_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2)
! hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2)
! tmp_row(:,putj) += hij * coefs(:)
!end do
@ -995,13 +995,13 @@ subroutine get_d1(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp)
! if(lbanned(puti,ma)) cycle
! putj = p2
!if(.not. banned(puti,putj,1)) then
! hij = mo_bielec_integral(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1)
! hij = mo_two_e_integral(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1)
! tmp_row(:,puti) += hij * coefs(:)
!end if
! putj = p1
!if(.not. banned(puti,putj,1)) then
! hij = mo_bielec_integral(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2)
! hij = mo_two_e_integral(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2)
! tmp_row2(:,puti) += hij * coefs(:)
!end if
!end do

2
src/dressing/dress_slave.irp.f
View File

@ -15,7 +15,7 @@ subroutine dress_slave
end
subroutine provide_everything
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context
PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context
end
subroutine run_wf

2
src/dressing/dress_stoch_routines.irp.f
View File

@ -258,7 +258,7 @@ subroutine ZMQ_dress(E, dress, delta_out, delta_s2_out, relative_error)
state_average_weight(dress_stoch_istate) = 1.d0
TOUCH state_average_weight dress_stoch_istate
provide nproc mo_bielec_integrals_in_map mo_mono_elec_integrals psi_selectors pt2_F pt2_N_teeth dress_M_m
provide nproc mo_two_e_integrals_in_map mo_one_e_integrals psi_selectors pt2_F pt2_N_teeth dress_M_m
print *, '========== ================= ================= ================='
print *, ' Samples Energy Stat. Error Seconds '

2
src/fci/pt2.irp.f
View File

@ -7,7 +7,7 @@ program pt2
read_wf = .True.
threshold_generators = 1.d0
SOFT_TOUCH read_wf threshold_generators
PROVIDE mo_bielec_integrals_in_map
PROVIDE mo_two_e_integrals_in_map
PROVIDE psi_energy
call run
end

2
src/fci/pt2_stoch_routines.irp.f
View File

@ -128,7 +128,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm)
state_average_weight(pt2_stoch_istate) = 1.d0
TOUCH state_average_weight pt2_stoch_istate
provide nproc pt2_F mo_bielec_integrals_in_map mo_mono_elec_integrals pt2_w psi_selectors
provide nproc pt2_F mo_two_e_integrals_in_map mo_one_e_integrals pt2_w psi_selectors
call new_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')
integer, external :: zmq_put_psi

54
src/fci/selection.irp.f
View File

@ -116,7 +116,7 @@ subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2)
integer :: i, j, k, h1, h2, p1, p2, sfix, hfix, pfix, hmob, pmob, puti
double precision :: hij
double precision, external :: get_phase_bi, mo_bielec_integral
double precision, external :: get_phase_bi, mo_two_e_integral
integer, parameter :: turn3_2(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
integer, parameter :: turn2(2) = (/2,1/)
@ -129,7 +129,7 @@ subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
if(bannedOrb(puti)) cycle
p1 = p(turn3_2(1,i), sp)
p2 = p(turn3_2(2,i), sp)
hij = mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(p2, p1, h1, h2)
hij = mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2, p1, h1, h2)
hij = hij * get_phase_bi(phasemask, sp, sp, h1, p1, h2, p2, N_int)
do k=1,N_states
vect(k,puti) = vect(k,puti) + hij * coefs(k)
@ -144,7 +144,7 @@ subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
puti = p(j, sp)
if(bannedOrb(puti)) cycle
pmob = p(turn2(j), sp)
hij = mo_bielec_integral(pmob, pfix, hmob, hfix)
hij = mo_two_e_integral(pmob, pfix, hmob, hfix)
hij = hij * get_phase_bi(phasemask, sp, sfix, hmob, pmob, hfix, pfix, N_int)
do k=1,N_states
vect(k,puti) = vect(k,puti) + hij * coefs(k)
@ -158,7 +158,7 @@ subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
p2 = p(2,sfix)
h1 = h(1,sfix)
h2 = h(2,sfix)
hij = (mo_bielec_integral(p1,p2,h1,h2) - mo_bielec_integral(p2,p1,h1,h2))
hij = (mo_two_e_integral(p1,p2,h1,h2) - mo_two_e_integral(p2,p1,h1,h2))
hij = hij * get_phase_bi(phasemask, sfix, sfix, h1, p1, h2, p2, N_int)
do k=1,N_states
vect(k,puti) = vect(k,puti) + hij * coefs(k)
@ -185,7 +185,7 @@ subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
logical, allocatable :: lbanned(:)
integer(bit_kind) :: det(N_int, 2)
double precision :: hij
double precision, external :: get_phase_bi, mo_bielec_integral
double precision, external :: get_phase_bi, mo_two_e_integral
allocate (lbanned(mo_num))
lbanned = bannedOrb
@ -204,8 +204,8 @@ subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
double precision :: hij_cache(mo_num,2)
call get_mo_bielec_integrals(hole,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map)
call get_mo_bielec_integrals(hole,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map)
call get_mo_two_e_integrals(hole,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map)
call get_mo_two_e_integrals(hole,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map)
do i=1,hole-1
if(lbanned(i)) cycle
@ -235,7 +235,7 @@ subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
enddo
else
p2 = p(1, sh)
call get_mo_bielec_integrals(hole,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map)
call get_mo_two_e_integrals(hole,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map)
do i=1,mo_num
if(lbanned(i)) cycle
hij = hij_cache(i,1)
@ -834,7 +834,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
double precision, external :: get_phase_bi, mo_bielec_integral
double precision, external :: get_phase_bi, mo_two_e_integral
integer :: i, j, k, tip, ma, mi, puti, putj
integer :: h1, h2, p1, p2, i1, i2
@ -870,7 +870,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
h1 = h(1, ma)
h2 = h(2, ma)
hij = (mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
if(ma == 1) then
do k=1,N_states
mat(k, putj, puti) = mat(k, putj, puti) +coefs(k) * hij
@ -894,7 +894,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
if(banned(puti,putj,bant) .or. bannedOrb(puti,1)) cycle
p1 = p(turn2(i), 1)
hij = mo_bielec_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
do k=1,N_states
mat(k, puti, putj) = mat(k, puti, putj) +coefs(k) * hij
enddo
@ -918,7 +918,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
i2 = turn2d(2, i, j)
p1 = p(i1, ma)
p2 = p(i2, ma)
hij = (mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
do k=1,N_states
mat(k, puti, putj) = mat(k, puti, putj) +coefs(k) * hij
enddo
@ -936,7 +936,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
if(banned(puti,putj,1)) cycle
p2 = p(i, ma)
hij = mo_bielec_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2, N_int)
hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2, N_int)
do k=1,N_states
mat(k, min(puti, putj), max(puti, putj)) = mat(k, min(puti, putj), max(puti, putj)) + coefs(k) * hij
enddo
@ -949,7 +949,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
p2 = p(2, mi)
h1 = h(1, mi)
h2 = h(2, mi)
hij = (mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int)
hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int)
do k=1,N_states
mat(k, puti, putj) = mat(k, puti, putj) +coefs(k) * hij
enddo
@ -971,7 +971,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
double precision :: hij, tmp_row(N_states, mo_num), tmp_row2(N_states, mo_num)
double precision, external :: get_phase_bi, mo_bielec_integral
double precision, external :: get_phase_bi, mo_two_e_integral
logical :: ok
logical, allocatable :: lbanned(:,:)
@ -1010,8 +1010,8 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
p1 = p(1,ma)
p2 = p(2,ma)
if(.not. bannedOrb(puti, mi)) then
call get_mo_bielec_integrals(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map)
call get_mo_bielec_integrals(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map)
call get_mo_two_e_integrals(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map)
call get_mo_two_e_integrals(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map)
tmp_row = 0d0
do putj=1, hfix-1
if(lbanned(putj, ma)) cycle
@ -1045,8 +1045,8 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
pfix = p(1,mi)
tmp_row = 0d0
tmp_row2 = 0d0
call get_mo_bielec_integrals(hfix,pfix,p1,mo_num,hij_cache(1,1),mo_integrals_map)
call get_mo_bielec_integrals(hfix,pfix,p2,mo_num,hij_cache(1,2),mo_integrals_map)
call get_mo_two_e_integrals(hfix,pfix,p1,mo_num,hij_cache(1,1),mo_integrals_map)
call get_mo_two_e_integrals(hfix,pfix,p2,mo_num,hij_cache(1,2),mo_integrals_map)
do puti=1,mo_num
if(lbanned(puti,mi)) cycle
!p1 fixed
@ -1089,8 +1089,8 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
puti = p(i, ma)
p1 = p(turn3(1,i), ma)
p2 = p(turn3(2,i), ma)
call get_mo_bielec_integrals(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map)
call get_mo_bielec_integrals(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map)
call get_mo_two_e_integrals(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map)
call get_mo_two_e_integrals(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map)
tmp_row = 0d0
do putj=1,hfix-1
if(lbanned(putj,ma)) cycle
@ -1121,8 +1121,8 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
p2 = p(2,ma)
tmp_row = 0d0
tmp_row2 = 0d0
call get_mo_bielec_integrals(hfix,p1,pfix,mo_num,hij_cache(1,1),mo_integrals_map)
call get_mo_bielec_integrals(hfix,p2,pfix,mo_num,hij_cache(1,2),mo_integrals_map)
call get_mo_two_e_integrals(hfix,p1,pfix,mo_num,hij_cache(1,1),mo_integrals_map)
call get_mo_two_e_integrals(hfix,p2,pfix,mo_num,hij_cache(1,2),mo_integrals_map)
do puti=1,mo_num
if(lbanned(puti,ma)) cycle
putj = p2
@ -1196,7 +1196,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
integer :: i, j, k, s, h1, h2, p1, p2, puti, putj
double precision :: hij, phase
double precision, external :: get_phase_bi, mo_bielec_integral
double precision, external :: get_phase_bi, mo_two_e_integral
logical :: ok
integer :: bant
@ -1210,7 +1210,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
h2 = p(1,2)
do p2=1, mo_num
if(bannedOrb(p2,2)) cycle
call get_mo_bielec_integrals(p2,h1,h2,mo_num,hij_cache1,mo_integrals_map)
call get_mo_two_e_integrals(p2,h1,h2,mo_num,hij_cache1,mo_integrals_map)
do p1=1, mo_num
if(bannedOrb(p1, 1) .or. banned(p1, p2, bant)) cycle
if(p1 /= h1 .and. p2 /= h2) then
@ -1233,8 +1233,8 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
p2 = p(2,sp)
do puti=1, mo_num
if(bannedOrb(puti, sp)) cycle
call get_mo_bielec_integrals(puti,p2,p1,mo_num,hij_cache1,mo_integrals_map)
call get_mo_bielec_integrals(puti,p1,p2,mo_num,hij_cache2,mo_integrals_map)
call get_mo_two_e_integrals(puti,p2,p1,mo_num,hij_cache1,mo_integrals_map)
call get_mo_two_e_integrals(puti,p1,p2,mo_num,hij_cache2,mo_integrals_map)
do putj=puti+1, mo_num
if(bannedOrb(putj, sp) .or. banned(putj, sp, bant)) cycle
if(puti /= p1 .and. putj /= p2 .and. puti /= p2 .and. putj /= p1) then

82
src/hartree_fock/fock_matrix_hf.irp.f
View File

@ -1,6 +1,6 @@
BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_alpha, (ao_num, ao_num) ]
&BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_beta , (ao_num, ao_num) ]
BEGIN_PROVIDER [ double precision, ao_two_e_integral_alpha, (ao_num, ao_num) ]
&BEGIN_PROVIDER [ double precision, ao_two_e_integral_beta , (ao_num, ao_num) ]
use map_module
implicit none
BEGIN_DOC
@ -11,32 +11,32 @@
integer :: i0,j0,k0,l0
integer*8 :: p,q
double precision :: integral, c0, c1, c2
double precision :: ao_bielec_integral, local_threshold
double precision, allocatable :: ao_bi_elec_integral_alpha_tmp(:,:)
double precision, allocatable :: ao_bi_elec_integral_beta_tmp(:,:)
double precision :: ao_two_e_integral, local_threshold
double precision, allocatable :: ao_two_e_integral_alpha_tmp(:,:)
double precision, allocatable :: ao_two_e_integral_beta_tmp(:,:)
ao_bi_elec_integral_alpha = 0.d0
ao_bi_elec_integral_beta = 0.d0
ao_two_e_integral_alpha = 0.d0
ao_two_e_integral_beta = 0.d0
if (do_direct_integrals) then
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,keys,values,p,q,r,s,i0,j0,k0,l0, &
!$OMP ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp, c0, c1, c2, &
!$OMP ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp, c0, c1, c2, &
!$OMP local_threshold)&
!$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,&
!$OMP ao_integrals_map,ao_integrals_threshold, ao_bielec_integral_schwartz, &
!$OMP ao_overlap_abs, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta)
!$OMP ao_integrals_map,ao_integrals_threshold, ao_two_e_integral_schwartz, &
!$OMP ao_overlap_abs, ao_two_e_integral_alpha, ao_two_e_integral_beta)
allocate(keys(1), values(1))
allocate(ao_bi_elec_integral_alpha_tmp(ao_num,ao_num), &
ao_bi_elec_integral_beta_tmp(ao_num,ao_num))
ao_bi_elec_integral_alpha_tmp = 0.d0
ao_bi_elec_integral_beta_tmp = 0.d0
allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), &
ao_two_e_integral_beta_tmp(ao_num,ao_num))
ao_two_e_integral_alpha_tmp = 0.d0
ao_two_e_integral_beta_tmp = 0.d0
q = ao_num*ao_num*ao_num*ao_num
!$OMP DO SCHEDULE(static,1)
do p=1_8,q
call bielec_integrals_index_reverse(kk,ii,ll,jj,p)
call two_e_integrals_index_reverse(kk,ii,ll,jj,p)
if ( (kk(1)>ao_num).or. &
(ii(1)>ao_num).or. &
(jj(1)>ao_num).or. &
@ -52,7 +52,7 @@
< ao_integrals_threshold) then
cycle
endif
local_threshold = ao_bielec_integral_schwartz(k,l)*ao_bielec_integral_schwartz(i,j)
local_threshold = ao_two_e_integral_schwartz(k,l)*ao_two_e_integral_schwartz(i,j)
if (local_threshold < ao_integrals_threshold) then
cycle
endif
@ -77,27 +77,27 @@
cycle
endif
if (values(1) == 0.d0) then
values(1) = ao_bielec_integral(k0,l0,i0,j0)
values(1) = ao_two_e_integral(k0,l0,i0,j0)
endif
integral = c0 * values(1)
ao_bi_elec_integral_alpha_tmp(i,j) += integral
ao_bi_elec_integral_beta_tmp (i,j) += integral
ao_two_e_integral_alpha_tmp(i,j) += integral
ao_two_e_integral_beta_tmp (i,j) += integral
integral = values(1)
ao_bi_elec_integral_alpha_tmp(l,j) -= c1 * integral
ao_bi_elec_integral_beta_tmp (l,j) -= c2 * integral
ao_two_e_integral_alpha_tmp(l,j) -= c1 * integral
ao_two_e_integral_beta_tmp (l,j) -= c2 * integral
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
ao_bi_elec_integral_alpha += ao_bi_elec_integral_alpha_tmp
ao_two_e_integral_alpha += ao_two_e_integral_alpha_tmp
!$OMP END CRITICAL
!$OMP CRITICAL
ao_bi_elec_integral_beta += ao_bi_elec_integral_beta_tmp
ao_two_e_integral_beta += ao_two_e_integral_beta_tmp
!$OMP END CRITICAL
deallocate(keys,values,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)
deallocate(keys,values,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)
!$OMP END PARALLEL
else
PROVIDE ao_bielec_integrals_in_map
PROVIDE ao_two_e_integrals_in_map
integer(omp_lock_kind) :: lck(ao_num)
integer(map_size_kind) :: i8
@ -108,23 +108,23 @@
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max, &
!$OMP n_elements,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)&
!$OMP n_elements,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)&
!$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,&
!$OMP ao_integrals_map, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta)
!$OMP ao_integrals_map, ao_two_e_integral_alpha, ao_two_e_integral_beta)
call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max)
allocate(keys(n_elements_max), values(n_elements_max))
allocate(ao_bi_elec_integral_alpha_tmp(ao_num,ao_num), &
ao_bi_elec_integral_beta_tmp(ao_num,ao_num))
ao_bi_elec_integral_alpha_tmp = 0.d0
ao_bi_elec_integral_beta_tmp = 0.d0
allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), &
ao_two_e_integral_beta_tmp(ao_num,ao_num))
ao_two_e_integral_alpha_tmp = 0.d0
ao_two_e_integral_beta_tmp = 0.d0
!$OMP DO SCHEDULE(static,1)
do i8=0_8,ao_integrals_map%map_size
n_elements = n_elements_max
call get_cache_map(ao_integrals_map,i8,keys,values,n_elements)
do k1=1,n_elements
call bielec_integrals_index_reverse(kk,ii,ll,jj,keys(k1))
call two_e_integrals_index_reverse(kk,ii,ll,jj,keys(k1))
do k2=1,8
if (kk(k2)==0) then
@ -135,24 +135,24 @@
k = kk(k2)
l = ll(k2)
integral = (SCF_density_matrix_ao_alpha(k,l)+SCF_density_matrix_ao_beta(k,l)) * values(k1)
ao_bi_elec_integral_alpha_tmp(i,j) += integral
ao_bi_elec_integral_beta_tmp (i,j) += integral
ao_two_e_integral_alpha_tmp(i,j) += integral
ao_two_e_integral_beta_tmp (i,j) += integral
integral = values(k1)
ao_bi_elec_integral_alpha_tmp(l,j) -= SCF_density_matrix_ao_alpha(k,i) * integral
ao_bi_elec_integral_beta_tmp (l,j) -= SCF_density_matrix_ao_beta (k,i) * integral
ao_two_e_integral_alpha_tmp(l,j) -= SCF_density_matrix_ao_alpha(k,i) * integral
ao_two_e_integral_beta_tmp (l,j) -= SCF_density_matrix_ao_beta (k,i) * integral
enddo
enddo
enddo
!$OMP END DO
!$OMP BARRIER
!$OMP CRITICAL
ao_bi_elec_integral_alpha += ao_bi_elec_integral_alpha_tmp
ao_two_e_integral_alpha += ao_two_e_integral_alpha_tmp
!$OMP END CRITICAL
!$OMP BARRIER
!$OMP CRITICAL
ao_bi_elec_integral_beta += ao_bi_elec_integral_beta_tmp
ao_two_e_integral_beta += ao_two_e_integral_beta_tmp
!$OMP END CRITICAL
deallocate(keys,values,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)
deallocate(keys,values,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)
!$OMP END PARALLEL
endif
@ -169,8 +169,8 @@ END_PROVIDER
integer :: i,j
do j=1,ao_num
do i=1,ao_num
Fock_matrix_ao_alpha(i,j) = ao_one_e_integrals(i,j) + ao_bi_elec_integral_alpha(i,j)
Fock_matrix_ao_beta (i,j) = ao_one_e_integrals(i,j) + ao_bi_elec_integral_beta (i,j)
Fock_matrix_ao_alpha(i,j) = ao_one_e_integrals(i,j) + ao_two_e_integral_alpha(i,j)
Fock_matrix_ao_beta (i,j) = ao_one_e_integrals(i,j) + ao_two_e_integral_beta (i,j)
enddo
enddo

4
src/hartree_fock/hf_energy.irp.f
View File

@ -22,8 +22,8 @@ END_PROVIDER
HF_energy = nuclear_repulsion
do j=1,ao_num
do i=1,ao_num
HF_two_electron_energy += 0.5d0 * ( ao_bi_elec_integral_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) &
+ao_bi_elec_integral_beta(i,j) * SCF_density_matrix_ao_beta(i,j) )
HF_two_electron_energy += 0.5d0 * ( ao_two_e_integral_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) &
+ao_two_e_integral_beta(i,j) * SCF_density_matrix_ao_beta(i,j) )
HF_one_electron_energy += ao_one_e_integrals(i,j) * (SCF_density_matrix_ao_alpha(i,j) + SCF_density_matrix_ao_beta (i,j) )
enddo
enddo

6
src/hartree_fock/scf.irp.f
View File

@ -26,9 +26,9 @@ subroutine create_guess
mo_coef = ao_ortho_lowdin_coef
TOUCH mo_coef
mo_label = 'Guess'
call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integrals, &
size(mo_mono_elec_integrals,1), &
size(mo_mono_elec_integrals,2), &
call mo_as_eigvectors_of_mo_matrix(mo_one_e_integrals, &
size(mo_one_e_integrals,1), &
size(mo_one_e_integrals,2), &
mo_label,1,.false.)
SOFT_TOUCH mo_coef mo_label
else if (mo_guess_type == "Huckel") then

86
src/kohn_sham/fock_matrix_ks.irp.f
View File

@ -1,7 +1,7 @@
BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_alpha, (ao_num, ao_num) ]
&BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_beta , (ao_num, ao_num) ]
BEGIN_PROVIDER [ double precision, ao_two_e_integral_alpha, (ao_num, ao_num) ]
&BEGIN_PROVIDER [ double precision, ao_two_e_integral_beta , (ao_num, ao_num) ]
use map_module
implicit none
BEGIN_DOC
@ -12,34 +12,34 @@
integer :: i0,j0,k0,l0
integer*8 :: p,q
double precision :: integral, c0, c1, c2
double precision :: ao_bielec_integral, local_threshold
double precision, allocatable :: ao_bi_elec_integral_alpha_tmp(:,:)
double precision, allocatable :: ao_bi_elec_integral_beta_tmp(:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_bi_elec_integral_beta_tmp
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_bi_elec_integral_alpha_tmp
double precision :: ao_two_e_integral, local_threshold
double precision, allocatable :: ao_two_e_integral_alpha_tmp(:,:)
double precision, allocatable :: ao_two_e_integral_beta_tmp(:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_two_e_integral_beta_tmp
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_two_e_integral_alpha_tmp
ao_bi_elec_integral_alpha = 0.d0
ao_bi_elec_integral_beta = 0.d0
ao_two_e_integral_alpha = 0.d0
ao_two_e_integral_beta = 0.d0
if (do_direct_integrals) then
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,p,q,r,s,i0,j0,k0,l0, &
!$OMP ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp, c0, c1, c2, &
!$OMP ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp, c0, c1, c2, &
!$OMP local_threshold)&
!$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,&
!$OMP ao_integrals_map,ao_integrals_threshold, ao_bielec_integral_schwartz, &
!$OMP ao_overlap_abs, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta)
!$OMP ao_integrals_map,ao_integrals_threshold, ao_two_e_integral_schwartz, &
!$OMP ao_overlap_abs, ao_two_e_integral_alpha, ao_two_e_integral_beta)
allocate(keys(1), values(1))
allocate(ao_bi_elec_integral_alpha_tmp(ao_num,ao_num), &
ao_bi_elec_integral_beta_tmp(ao_num,ao_num))
ao_bi_elec_integral_alpha_tmp = 0.d0
ao_bi_elec_integral_beta_tmp = 0.d0
allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), &
ao_two_e_integral_beta_tmp(ao_num,ao_num))
ao_two_e_integral_alpha_tmp = 0.d0
ao_two_e_integral_beta_tmp = 0.d0
q = ao_num*ao_num*ao_num*ao_num
!$OMP DO SCHEDULE(dynamic)
do p=1_8,q
call bielec_integrals_index_reverse(kk,ii,ll,jj,p)
call two_e_integrals_index_reverse(kk,ii,ll,jj,p)
if ( (kk(1)>ao_num).or. &
(ii(1)>ao_num).or. &
(jj(1)>ao_num).or. &
@ -55,7 +55,7 @@
< ao_integrals_threshold) then
cycle
endif
local_threshold = ao_bielec_integral_schwartz(k,l)*ao_bielec_integral_schwartz(i,j)
local_threshold = ao_two_e_integral_schwartz(k,l)*ao_two_e_integral_schwartz(i,j)
if (local_threshold < ao_integrals_threshold) then
cycle
endif
@ -80,27 +80,27 @@
cycle
endif
if (values(1) == 0.d0) then
values(1) = ao_bielec_integral(k0,l0,i0,j0)
values(1) = ao_two_e_integral(k0,l0,i0,j0)
endif
integral = c0 * values(1)
ao_bi_elec_integral_alpha_tmp(i,j) += integral
ao_bi_elec_integral_beta_tmp (i,j) += integral
ao_two_e_integral_alpha_tmp(i,j) += integral
ao_two_e_integral_beta_tmp (i,j) += integral
integral = values(1)
ao_bi_elec_integral_alpha_tmp(l,j) -= c1 * integral
ao_bi_elec_integral_beta_tmp (l,j) -= c2 * integral
ao_two_e_integral_alpha_tmp(l,j) -= c1 * integral
ao_two_e_integral_beta_tmp (l,j) -= c2 * integral
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
ao_bi_elec_integral_alpha += ao_bi_elec_integral_alpha_tmp
ao_two_e_integral_alpha += ao_two_e_integral_alpha_tmp
!$OMP END CRITICAL
!$OMP CRITICAL
ao_bi_elec_integral_beta += ao_bi_elec_integral_beta_tmp
ao_two_e_integral_beta += ao_two_e_integral_beta_tmp
!$OMP END CRITICAL
deallocate(keys,values,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)
deallocate(keys,values,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)
!$OMP END PARALLEL
else
PROVIDE ao_bielec_integrals_in_map
PROVIDE ao_two_e_integrals_in_map
integer(omp_lock_kind) :: lck(ao_num)
integer*8 :: i8
@ -114,16 +114,16 @@
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max, &
!$OMP n_elements,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)&
!$OMP n_elements,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)&
!$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,&
!$OMP ao_integrals_map, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta,HF_exchange)
!$OMP ao_integrals_map, ao_two_e_integral_alpha, ao_two_e_integral_beta,HF_exchange)
call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max)
allocate(keys(n_elements_max), values(n_elements_max))
allocate(ao_bi_elec_integral_alpha_tmp(ao_num,ao_num), &
ao_bi_elec_integral_beta_tmp(ao_num,ao_num))
ao_bi_elec_integral_alpha_tmp = 0.d0
ao_bi_elec_integral_beta_tmp = 0.d0
allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), &
ao_two_e_integral_beta_tmp(ao_num,ao_num))
ao_two_e_integral_alpha_tmp = 0.d0
ao_two_e_integral_beta_tmp = 0.d0
!$OMP DO SCHEDULE(dynamic,64)
!DIR$ NOVECTOR
@ -131,7 +131,7 @@
n_elements = n_elements_max
call get_cache_map(ao_integrals_map,i8,keys,values,n_elements)
do k1=1,n_elements
call bielec_integrals_index_reverse(kk,ii,ll,jj,keys(k1))
call two_e_integrals_index_reverse(kk,ii,ll,jj,keys(k1))
do k2=1,8
if (kk(k2)==0) then
@ -142,22 +142,22 @@
k = kk(k2)
l = ll(k2)
integral = (SCF_density_matrix_ao_alpha(k,l)+SCF_density_matrix_ao_beta(k,l)) * values(k1)
ao_bi_elec_integral_alpha_tmp(i,j) += integral
ao_bi_elec_integral_beta_tmp (i,j) += integral
ao_two_e_integral_alpha_tmp(i,j) += integral
ao_two_e_integral_beta_tmp (i,j) += integral
integral = values(k1)
ao_bi_elec_integral_alpha_tmp(l,j) -= HF_exchange * (SCF_density_matrix_ao_alpha(k,i) * integral)
ao_bi_elec_integral_beta_tmp (l,j) -= HF_exchange * (SCF_density_matrix_ao_beta (k,i) * integral)
ao_two_e_integral_alpha_tmp(l,j) -= HF_exchange * (SCF_density_matrix_ao_alpha(k,i) * integral)
ao_two_e_integral_beta_tmp (l,j) -= HF_exchange * (SCF_density_matrix_ao_beta (k,i) * integral)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
ao_bi_elec_integral_alpha += ao_bi_elec_integral_alpha_tmp
ao_two_e_integral_alpha += ao_two_e_integral_alpha_tmp
!$OMP END CRITICAL
!$OMP CRITICAL
ao_bi_elec_integral_beta += ao_bi_elec_integral_beta_tmp
ao_two_e_integral_beta += ao_two_e_integral_beta_tmp
!$OMP END CRITICAL
deallocate(keys,values,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)
deallocate(keys,values,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)
!$OMP END PARALLEL
endif
@ -192,8 +192,8 @@ END_PROVIDER
integer :: i,j
do j=1,ao_num
do i=1,ao_num
Fock_matrix_alpha_no_xc_ao(i,j) = ao_one_e_integrals(i,j) + ao_bi_elec_integral_alpha(i,j)
Fock_matrix_beta_no_xc_ao(i,j) = ao_one_e_integrals(i,j) + ao_bi_elec_integral_beta (i,j)
Fock_matrix_alpha_no_xc_ao(i,j) = ao_one_e_integrals(i,j) + ao_two_e_integral_alpha(i,j)
Fock_matrix_beta_no_xc_ao(i,j) = ao_one_e_integrals(i,j) + ao_two_e_integral_beta (i,j)
enddo
enddo

4
src/kohn_sham/ks_enery.irp.f
View File

@ -19,8 +19,8 @@
do i=1,ao_num
Fock_matrix_energy += Fock_matrix_ao_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) + &
Fock_matrix_ao_beta(i,j) * SCF_density_matrix_ao_beta(i,j)
two_electron_energy += 0.5d0 * ( ao_bi_elec_integral_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) &
+ao_bi_elec_integral_beta(i,j) * SCF_density_matrix_ao_beta(i,j) )
two_electron_energy += 0.5d0 * ( ao_two_e_integral_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) &
+ao_two_e_integral_beta(i,j) * SCF_density_matrix_ao_beta(i,j) )
one_electron_energy += ao_one_e_integrals(i,j) * (SCF_density_matrix_ao_alpha(i,j) + SCF_density_matrix_ao_beta (i,j) )
trace_potential_xc += ao_potential_alpha_xc(i,j) * SCF_density_matrix_ao_alpha(i,j) + ao_potential_beta_xc(i,j) * SCF_density_matrix_ao_beta (i,j)
enddo

2
src/kohn_sham/ks_scf.irp.f
View File

@ -64,7 +64,7 @@ subroutine create_guess
mo_coef = ao_ortho_lowdin_coef
TOUCH mo_coef
mo_label = 'Guess'
call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integrals,size(mo_mono_elec_integrals,1),size(mo_mono_elec_integrals,2),mo_label,.false.)
call mo_as_eigvectors_of_mo_matrix(mo_one_e_integrals,size(mo_one_e_integrals,1),size(mo_one_e_integrals,2),mo_label,.false.)
SOFT_TOUCH mo_coef mo_label
else if (mo_guess_type == "Huckel") then
call huckel_guess

108
src/kohn_sham_rs/fock_matrix_rs_ks.irp.f
View File

@ -1,5 +1,5 @@
BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_alpha, (ao_num, ao_num) ]
&BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_beta , (ao_num, ao_num) ]
BEGIN_PROVIDER [ double precision, ao_two_e_integral_alpha, (ao_num, ao_num) ]
&BEGIN_PROVIDER [ double precision, ao_two_e_integral_beta , (ao_num, ao_num) ]
use map_module
implicit none
BEGIN_DOC
@ -10,34 +10,34 @@
integer :: i0,j0,k0,l0
integer*8 :: p,q
double precision :: integral, c0, c1, c2
double precision :: ao_bielec_integral, local_threshold
double precision, allocatable :: ao_bi_elec_integral_alpha_tmp(:,:)
double precision, allocatable :: ao_bi_elec_integral_beta_tmp(:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_bi_elec_integral_beta_tmp
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_bi_elec_integral_alpha_tmp
double precision :: ao_two_e_integral, local_threshold
double precision, allocatable :: ao_two_e_integral_alpha_tmp(:,:)
double precision, allocatable :: ao_two_e_integral_beta_tmp(:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_two_e_integral_beta_tmp
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_two_e_integral_alpha_tmp
ao_bi_elec_integral_alpha = 0.d0
ao_bi_elec_integral_beta = 0.d0
ao_two_e_integral_alpha = 0.d0
ao_two_e_integral_beta = 0.d0
if (do_direct_integrals) then
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,p,q,r,s,i0,j0,k0,l0, &
!$OMP ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp, c0, c1, c2, &
!$OMP ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp, c0, c1, c2, &
!$OMP local_threshold)&
!$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,&
!$OMP ao_integrals_map,ao_integrals_threshold, ao_bielec_integral_schwartz, &
!$OMP ao_overlap_abs, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta)
!$OMP ao_integrals_map,ao_integrals_threshold, ao_two_e_integral_schwartz, &
!$OMP ao_overlap_abs, ao_two_e_integral_alpha, ao_two_e_integral_beta)
allocate(keys(1), values(1))
allocate(ao_bi_elec_integral_alpha_tmp(ao_num,ao_num), &
ao_bi_elec_integral_beta_tmp(ao_num,ao_num))
ao_bi_elec_integral_alpha_tmp = 0.d0
ao_bi_elec_integral_beta_tmp = 0.d0
allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), &
ao_two_e_integral_beta_tmp(ao_num,ao_num))
ao_two_e_integral_alpha_tmp = 0.d0
ao_two_e_integral_beta_tmp = 0.d0
q = ao_num*ao_num*ao_num*ao_num
!$OMP DO SCHEDULE(dynamic)
do p=1_8,q
call bielec_integrals_index_reverse(kk,ii,ll,jj,p)
call two_e_integrals_index_reverse(kk,ii,ll,jj,p)
if ( (kk(1)>ao_num).or. &
(ii(1)>ao_num).or. &
(jj(1)>ao_num).or. &
@ -53,7 +53,7 @@
< ao_integrals_threshold) then
cycle
endif
local_threshold = ao_bielec_integral_schwartz(k,l)*ao_bielec_integral_schwartz(i,j)
local_threshold = ao_two_e_integral_schwartz(k,l)*ao_two_e_integral_schwartz(i,j)
if (local_threshold < ao_integrals_threshold) then
cycle
endif
@ -78,28 +78,28 @@
cycle
endif
if (values(1) == 0.d0) then
values(1) = ao_bielec_integral(k0,l0,i0,j0)
values(1) = ao_two_e_integral(k0,l0,i0,j0)
endif
integral = c0 * values(1)
ao_bi_elec_integral_alpha_tmp(i,j) += integral
ao_bi_elec_integral_beta_tmp (i,j) += integral
ao_two_e_integral_alpha_tmp(i,j) += integral
ao_two_e_integral_beta_tmp (i,j) += integral
integral = values(1)
ao_bi_elec_integral_alpha_tmp(l,j) -= c1 * integral
ao_bi_elec_integral_beta_tmp (l,j) -= c2 * integral
ao_two_e_integral_alpha_tmp(l,j) -= c1 * integral
ao_two_e_integral_beta_tmp (l,j) -= c2 * integral
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
ao_bi_elec_integral_alpha += ao_bi_elec_integral_alpha_tmp
ao_two_e_integral_alpha += ao_two_e_integral_alpha_tmp
!$OMP END CRITICAL
!$OMP CRITICAL
ao_bi_elec_integral_beta += ao_bi_elec_integral_beta_tmp
ao_two_e_integral_beta += ao_two_e_integral_beta_tmp
!$OMP END CRITICAL
deallocate(keys,values,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)
deallocate(keys,values,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)
!$OMP END PARALLEL
else
PROVIDE ao_bielec_integrals_in_map
PROVIDE ao_bielec_integrals_erf_in_map
PROVIDE ao_two_e_integrals_in_map
PROVIDE ao_two_e_integrals_erf_in_map
integer(omp_lock_kind) :: lck(ao_num)
integer*8 :: i8
@ -113,16 +113,16 @@
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max, &
!$OMP n_elements,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)&
!$OMP n_elements,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)&
!$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,&
!$OMP ao_integrals_map, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta)
!$OMP ao_integrals_map, ao_two_e_integral_alpha, ao_two_e_integral_beta)
call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max)
allocate(keys(n_elements_max), values(n_elements_max))
allocate(ao_bi_elec_integral_alpha_tmp(ao_num,ao_num), &
ao_bi_elec_integral_beta_tmp(ao_num,ao_num))
ao_bi_elec_integral_alpha_tmp = 0.d0
ao_bi_elec_integral_beta_tmp = 0.d0
allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), &
ao_two_e_integral_beta_tmp(ao_num,ao_num))
ao_two_e_integral_alpha_tmp = 0.d0
ao_two_e_integral_beta_tmp = 0.d0
!$OMP DO SCHEDULE(dynamic,64)
!DIR$ NOVECTOR
@ -130,7 +130,7 @@
n_elements = n_elements_max
call get_cache_map(ao_integrals_map,i8,keys,values,n_elements)
do k1=1,n_elements
call bielec_integrals_index_reverse(kk,ii,ll,jj,keys(k1))
call two_e_integrals_index_reverse(kk,ii,ll,jj,keys(k1))
do k2=1,8
if (kk(k2)==0) then
@ -141,42 +141,42 @@
k = kk(k2)
l = ll(k2)
integral = (SCF_density_matrix_ao_alpha(k,l)+SCF_density_matrix_ao_beta(k,l)) * values(k1)
ao_bi_elec_integral_alpha_tmp(i,j) += integral
ao_bi_elec_integral_beta_tmp (i,j) += integral
ao_two_e_integral_alpha_tmp(i,j) += integral
ao_two_e_integral_beta_tmp (i,j) += integral
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
ao_bi_elec_integral_alpha += ao_bi_elec_integral_alpha_tmp
ao_two_e_integral_alpha += ao_two_e_integral_alpha_tmp
!$OMP END CRITICAL
!$OMP CRITICAL
ao_bi_elec_integral_beta += ao_bi_elec_integral_beta_tmp
ao_two_e_integral_beta += ao_two_e_integral_beta_tmp
!$OMP END CRITICAL
deallocate(keys,values,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)
deallocate(keys,values,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)
!$OMP END PARALLEL
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,j,l,k1,k,integral_erf,ii,jj,kk,ll,i8,keys_erf,values_erf,n_elements_max_erf, &
!$OMP n_elements_erf,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)&
!$OMP n_elements_erf,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)&
!$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,&
!$OMP ao_integrals_erf_map, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta)
!$OMP ao_integrals_erf_map, ao_two_e_integral_alpha, ao_two_e_integral_beta)
call get_cache_map_n_elements_max(ao_integrals_erf_map,n_elements_max_erf)
allocate(ao_bi_elec_integral_alpha_tmp(ao_num,ao_num), &
ao_bi_elec_integral_beta_tmp(ao_num,ao_num))
allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), &
ao_two_e_integral_beta_tmp(ao_num,ao_num))
allocate(keys_Erf(n_elements_max_erf), values_erf(n_elements_max_erf))
ao_bi_elec_integral_alpha_tmp = 0.d0
ao_bi_elec_integral_beta_tmp = 0.d0
ao_two_e_integral_alpha_tmp = 0.d0
ao_two_e_integral_beta_tmp = 0.d0
!$OMP DO SCHEDULE(dynamic,64)
!DIR$ NOVECTOR
do i8=0_8,ao_integrals_erf_map%map_size
n_elements_erf = n_elements_max_erf
call get_cache_map(ao_integrals_erf_map,i8,keys_erf,values_erf,n_elements_erf)
do k1=1,n_elements_erf
call bielec_integrals_index_reverse(kk,ii,ll,jj,keys_erf(k1))
call two_e_integrals_index_reverse(kk,ii,ll,jj,keys_erf(k1))
do k2=1,8
if (kk(k2)==0) then
@ -188,20 +188,20 @@
l = ll(k2)
double precision :: integral_erf
integral_erf = values_erf(k1)
ao_bi_elec_integral_alpha_tmp(l,j) -= (SCF_density_matrix_ao_alpha(k,i) * integral_erf)
ao_bi_elec_integral_beta_tmp (l,j) -= (SCF_density_matrix_ao_beta (k,i) * integral_erf)
ao_two_e_integral_alpha_tmp(l,j) -= (SCF_density_matrix_ao_alpha(k,i) * integral_erf)
ao_two_e_integral_beta_tmp (l,j) -= (SCF_density_matrix_ao_beta (k,i) * integral_erf)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
ao_bi_elec_integral_alpha = ao_bi_elec_integral_alpha + ao_bi_elec_integral_alpha_tmp
ao_two_e_integral_alpha = ao_two_e_integral_alpha + ao_two_e_integral_alpha_tmp
!$OMP END CRITICAL
!$OMP CRITICAL
ao_bi_elec_integral_beta = ao_bi_elec_integral_beta + ao_bi_elec_integral_beta_tmp
ao_two_e_integral_beta = ao_two_e_integral_beta + ao_two_e_integral_beta_tmp
!$OMP END CRITICAL
deallocate(ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)
deallocate(ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)
deallocate(keys_erf,values_erf)
!$OMP END PARALLEL
@ -238,8 +238,8 @@ END_PROVIDER
integer :: i,j
do j=1,ao_num
do i=1,ao_num
Fock_matrix_alpha_no_xc_ao(i,j) = ao_one_e_integrals(i,j) + ao_bi_elec_integral_alpha(i,j)
Fock_matrix_beta_no_xc_ao(i,j) = ao_one_e_integrals(i,j) + ao_bi_elec_integral_beta (i,j)
Fock_matrix_alpha_no_xc_ao(i,j) = ao_one_e_integrals(i,j) + ao_two_e_integral_alpha(i,j)
Fock_matrix_beta_no_xc_ao(i,j) = ao_one_e_integrals(i,j) + ao_two_e_integral_beta (i,j)
enddo
enddo

4
src/kohn_sham_rs/rs_ks_energy.irp.f
View File

@ -19,8 +19,8 @@
do i=1,ao_num
Fock_matrix_energy += Fock_matrix_ao_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) + &
Fock_matrix_ao_beta(i,j) * SCF_density_matrix_ao_beta(i,j)
two_electron_energy += 0.5d0 * ( ao_bi_elec_integral_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) &
+ao_bi_elec_integral_beta(i,j) * SCF_density_matrix_ao_beta(i,j) )
two_electron_energy += 0.5d0 * ( ao_two_e_integral_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) &
+ao_two_e_integral_beta(i,j) * SCF_density_matrix_ao_beta(i,j) )
one_electron_energy += ao_one_e_integrals(i,j) * (SCF_density_matrix_ao_alpha(i,j) + SCF_density_matrix_ao_beta (i,j) )
trace_potential_xc += ao_potential_alpha_xc(i,j) * SCF_density_matrix_ao_alpha(i,j) + ao_potential_beta_xc(i,j) * SCF_density_matrix_ao_beta (i,j)
enddo

2
src/kohn_sham_rs/rs_ks_scf.irp.f
View File

@ -66,7 +66,7 @@ subroutine create_guess
mo_coef = ao_ortho_lowdin_coef
TOUCH mo_coef
mo_label = 'Guess'
call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integrals,size(mo_mono_elec_integrals,1),size(mo_mono_elec_integrals,2),mo_label,.false.)
call mo_as_eigvectors_of_mo_matrix(mo_one_e_integrals,size(mo_one_e_integrals,1),size(mo_one_e_integrals,2),mo_label,.false.)
SOFT_TOUCH mo_coef mo_label
else if (mo_guess_type == "Huckel") then
call huckel_guess

6
src/mo_guess/h_core_guess_routine.irp.f
View File

@ -5,9 +5,9 @@ subroutine hcore_guess
implicit none
character*(64) :: label
label = "Guess"
call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integrals, &
size(mo_mono_elec_integrals,1), &
size(mo_mono_elec_integrals,2),label,1,.false.)
call mo_as_eigvectors_of_mo_matrix(mo_one_e_integrals, &
size(mo_one_e_integrals,1), &
size(mo_one_e_integrals,2),label,1,.false.)
call save_mos
SOFT_TOUCH mo_coef mo_label
end

4
src/mo_guess/pot_mo_ortho_canonical_ints.irp.f
View File

@ -7,7 +7,7 @@ BEGIN_PROVIDER [double precision, ao_ortho_canonical_nucl_elec_integrals, (mo_nu
!$OMP PARALLEL DO DEFAULT(none) &
!$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
!$OMP SHARED(mo_num,ao_num,ao_ortho_canonical_coef, &
!$OMP ao_ortho_canonical_nucl_elec_integrals, ao_nucl_elec_integrals)
!$OMP ao_ortho_canonical_nucl_elec_integrals, ao_integrals_n_e)
do i = 1, mo_num
do j = 1, mo_num
do i1 = 1,ao_num
@ -15,7 +15,7 @@ BEGIN_PROVIDER [double precision, ao_ortho_canonical_nucl_elec_integrals, (mo_nu
do j1 = 1,ao_num
c_j1 = c_i1*ao_ortho_canonical_coef(j1,j)
ao_ortho_canonical_nucl_elec_integrals(j,i) = ao_ortho_canonical_nucl_elec_integrals(j,i) + &
c_j1 * ao_nucl_elec_integrals(j1,i1)
c_j1 * ao_integrals_n_e(j1,i1)
enddo
enddo
enddo

4
src/mo_guess/pot_mo_ortho_lowdin_ints.irp.f
View File

@ -7,7 +7,7 @@ BEGIN_PROVIDER [double precision, ao_ortho_lowdin_nucl_elec_integrals, (mo_num,m
!$OMP PARALLEL DO DEFAULT(none) &
!$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
!$OMP SHARED(mo_num,ao_num,ao_ortho_lowdin_coef, &
!$OMP ao_ortho_lowdin_nucl_elec_integrals, ao_nucl_elec_integrals)
!$OMP ao_ortho_lowdin_nucl_elec_integrals, ao_integrals_n_e)
do i = 1, mo_num
do j = 1, mo_num
do i1 = 1,ao_num
@ -15,7 +15,7 @@ BEGIN_PROVIDER [double precision, ao_ortho_lowdin_nucl_elec_integrals, (mo_num,m
do j1 = 1,ao_num
c_j1 = c_i1*ao_ortho_lowdin_coef(j1,j)
ao_ortho_lowdin_nucl_elec_integrals(j,i) = ao_ortho_lowdin_nucl_elec_integrals(j,i) + &
c_j1 * ao_nucl_elec_integrals(j1,i1)
c_j1 * ao_integrals_n_e(j1,i1)
enddo
enddo
enddo

4
src/mo_one_e_ints/README.rst
View File

@ -7,7 +7,7 @@ All the one-electron integrals in |MO| basis are defined here.
The most important providers for usual quantum-chemistry calculation are:
* `mo_kinetic_integrals` which are the kinetic operator integrals on the |AO| basis (see :file:`kin_mo_ints.irp.f`)
* `mo_nucl_elec_integrals` which are the nuclear-elctron operator integrals on the |AO| basis (see :file:`pot_mo_ints.irp.f`)
* `mo_mono_elec_integrals` which are the the h_core operator integrals on the |AO| basis (see :file:`mo_mono_ints.irp.f`)
* `mo_integrals_n_e` which are the nuclear-elctron operator integrals on the |AO| basis (see :file:`pot_mo_ints.irp.f`)
* `mo_one_e_integrals` which are the the h_core operator integrals on the |AO| basis (see :file:`mo_mono_ints.irp.f`)
Note that you can find other interesting integrals related to the position operator in :file:`spread_dipole_mo.irp.f`.

10
src/mo_one_e_ints/mo_one_e_ints.irp.f
View File

@ -1,4 +1,4 @@
BEGIN_PROVIDER [ double precision, mo_mono_elec_integrals,(mo_num,mo_num)]
BEGIN_PROVIDER [ double precision, mo_one_e_integrals,(mo_num,mo_num)]
implicit none
integer :: i,j,n,l
BEGIN_DOC
@ -8,18 +8,18 @@ BEGIN_PROVIDER [ double precision, mo_mono_elec_integrals,(mo_num,mo_num)]
print*,'Providing the mono electronic integrals'
IF (read_mo_one_e_integrals) THEN
call ezfio_get_mo_one_e_ints_mo_one_e_integrals(mo_mono_elec_integrals)
call ezfio_get_mo_one_e_ints_mo_one_e_integrals(mo_one_e_integrals)
ELSE
mo_mono_elec_integrals = mo_nucl_elec_integrals + mo_kinetic_integrals
mo_one_e_integrals = mo_integrals_n_e + mo_kinetic_integrals
IF (DO_PSEUDO) THEN
mo_mono_elec_integrals += mo_pseudo_integrals
mo_one_e_integrals += mo_pseudo_integrals
ENDIF
ENDIF
IF (write_mo_one_e_integrals) THEN
call ezfio_set_mo_one_e_ints_mo_one_e_integrals(mo_mono_elec_integrals)
call ezfio_set_mo_one_e_ints_mo_one_e_integrals(mo_one_e_integrals)
print *, 'MO one-e integrals written to disk'
ENDIF

28
src/mo_one_e_ints/pot_mo_ints.irp.f
View File

@ -1,44 +1,44 @@
BEGIN_PROVIDER [double precision, mo_nucl_elec_integrals, (mo_num,mo_num)]
BEGIN_PROVIDER [double precision, mo_integrals_n_e, (mo_num,mo_num)]
implicit none
BEGIN_DOC
! Nucleus-electron interaction on the |MO| basis
END_DOC
if (read_mo_integrals_e_n) then
call ezfio_get_mo_one_e_ints_mo_integrals_e_n(mo_nucl_elec_integrals)
call ezfio_get_mo_one_e_ints_mo_integrals_e_n(mo_integrals_n_e)
print *, 'MO N-e integrals read from disk'
else
call ao_to_mo( &
ao_nucl_elec_integrals, &
size(ao_nucl_elec_integrals,1), &
mo_nucl_elec_integrals, &
size(mo_nucl_elec_integrals,1) &
ao_integrals_n_e, &
size(ao_integrals_n_e,1), &
mo_integrals_n_e, &
size(mo_integrals_n_e,1) &
)
endif
if (write_mo_integrals_e_n) then
call ezfio_set_mo_one_e_ints_mo_integrals_e_n(mo_nucl_elec_integrals)
call ezfio_set_mo_one_e_ints_mo_integrals_e_n(mo_integrals_n_e)
print *, 'MO N-e integrals written to disk'
endif
END_PROVIDER
BEGIN_PROVIDER [double precision, mo_nucl_elec_integrals_per_atom, (mo_num,mo_num,nucl_num)]
BEGIN_PROVIDER [double precision, mo_integrals_n_e_per_atom, (mo_num,mo_num,nucl_num)]
implicit none
BEGIN_DOC
! mo_nucl_elec_integrals_per_atom(i,j,k) =
! mo_integrals_n_e_per_atom(i,j,k) =
! $\langle \phi_i| -\frac{1}{|r-R_k|} | \phi_j \rangle$.
! where R_k is the coordinate of the k-th nucleus.
END_DOC
integer :: k
mo_nucl_elec_integrals_per_atom = 0.d0
mo_integrals_n_e_per_atom = 0.d0
do k = 1, nucl_num
call ao_to_mo( &
ao_nucl_elec_integrals_per_atom(1,1,k), &
size(ao_nucl_elec_integrals_per_atom,1), &
mo_nucl_elec_integrals_per_atom(1,1,k), &
size(mo_nucl_elec_integrals_per_atom,1) &
ao_integrals_n_e_per_atom(1,1,k), &
size(ao_integrals_n_e_per_atom,1), &
mo_integrals_n_e_per_atom(1,1,k), &
size(mo_integrals_n_e_per_atom,1) &
)
enddo

2
src/mo_two_e_erf_ints/README.rst
View File

@ -9,7 +9,7 @@ in :file:`Utils/map_module.f90`.
The range separation parameter :math:`{\mu}_{erf}` is the variable :option:`ao_two_e_erf_ints mu_erf`.
To fetch an |MO| integral, use
`get_mo_bielec_integral_erf(i,j,k,l,mo_integrals_map_erf)`
`get_mo_two_e_integral_erf(i,j,k,l,mo_integrals_map_erf)`
The conventions are:

6
src/mo_two_e_erf_ints/core_quantities_erf.irp.f
View File

@ -7,7 +7,7 @@ BEGIN_PROVIDER [double precision, core_energy_erf]
core_energy_erf = 0.d0
do i = 1, n_core_orb
j = list_core(i)
core_energy_erf += 2.d0 * mo_mono_elec_integrals(j,j) + mo_two_e_int_erf_jj(j,j)
core_energy_erf += 2.d0 * mo_one_e_integrals(j,j) + mo_two_e_int_erf_jj(j,j)
do k = i+1, n_core_orb
l = list_core(k)
core_energy_erf += 2.d0 * (2.d0 * mo_two_e_int_erf_jj(j,l) - mo_two_e_int_erf_jj_exchange(j,l))
@ -20,7 +20,7 @@ END_PROVIDER
BEGIN_PROVIDER [double precision, core_fock_operator_erf, (mo_num,mo_num)]
implicit none
integer :: i,j,k,l,m,n
double precision :: get_mo_bielec_integral_erf
double precision :: get_mo_two_e_integral_erf
BEGIN_DOC
! this is the contribution to the Fock operator from the core electrons with the erf interaction
END_DOC
@ -31,7 +31,7 @@ BEGIN_PROVIDER [double precision, core_fock_operator_erf, (mo_num,mo_num)]
l = list_act(k)
do m = 1, n_core_orb
n = list_core(m)
core_fock_operator_erf(j,l) += 2.d0 * get_mo_bielec_integral_erf(j,n,l,n,mo_integrals_erf_map) - get_mo_bielec_integral_erf(j,n,n,l,mo_integrals_erf_map)
core_fock_operator_erf(j,l) += 2.d0 * get_mo_two_e_integral_erf(j,n,l,n,mo_integrals_erf_map) - get_mo_two_e_integral_erf(j,n,n,l,mo_integrals_erf_map)
enddo
enddo
enddo

6
src/mo_two_e_erf_ints/ints_erf_3_index.irp.f
View File

@ -7,17 +7,17 @@
! int_erf_3_index_exc(i,j) = <ij|ji> = (ij|ij) with the erf interaction
END_DOC
integer :: i,j,k,l
double precision :: get_mo_bielec_integral_erf
double precision :: get_mo_two_e_integral_erf
double precision :: integral
do k = 1, mo_num
do i = 1, mo_num
do j = 1, mo_num
l = j
integral = get_mo_bielec_integral_erf(i,j,k,l,mo_integrals_erf_map)
integral = get_mo_two_e_integral_erf(i,j,k,l,mo_integrals_erf_map)
int_erf_3_index(j,i,k) = integral
l = j
integral = get_mo_bielec_integral_erf(i,j,l,k,mo_integrals_erf_map)
integral = get_mo_two_e_integral_erf(i,j,l,k,mo_integrals_erf_map)
int_erf_3_index_exc(j,i,k) = integral
enddo
enddo

56
src/mo_two_e_erf_ints/map_integrals_erf.irp.f
View File

@ -56,7 +56,7 @@ BEGIN_PROVIDER [ type(map_type), mo_integrals_erf_map ]
END_DOC
integer(key_kind) :: key_max
integer(map_size_kind) :: sze
call bielec_integrals_index(mo_num,mo_num,mo_num,mo_num,key_max)
call two_e_integrals_index(mo_num,mo_num,mo_num,mo_num,key_max)
sze = key_max
call map_init(mo_integrals_erf_map,sze)
print*, 'MO erf map initialized'
@ -94,7 +94,7 @@ BEGIN_PROVIDER [ double precision, mo_integrals_erf_cache, (0:64*64*64*64) ]
BEGIN_DOC
! Cache of |MO| integrals for fast access
END_DOC
PROVIDE mo_bielec_integrals_erf_in_map
PROVIDE mo_two_e_integrals_erf_in_map
integer :: i,j,k,l
integer :: ii
integer(key_kind) :: idx
@ -106,7 +106,7 @@ BEGIN_PROVIDER [ double precision, mo_integrals_erf_cache, (0:64*64*64*64) ]
do j=mo_integrals_erf_cache_min,mo_integrals_erf_cache_max
do i=mo_integrals_erf_cache_min,mo_integrals_erf_cache_max
!DIR$ FORCEINLINE
call bielec_integrals_index(i,j,k,l,idx)
call two_e_integrals_index(i,j,k,l,idx)
!DIR$ FORCEINLINE
call map_get(mo_integrals_erf_map,idx,integral)
ii = l-mo_integrals_erf_cache_min
@ -123,7 +123,7 @@ BEGIN_PROVIDER [ double precision, mo_integrals_erf_cache, (0:64*64*64*64) ]
END_PROVIDER
double precision function get_mo_bielec_integral_erf(i,j,k,l,map)
double precision function get_mo_two_e_integral_erf(i,j,k,l,map)
use map_module
implicit none
BEGIN_DOC
@ -134,42 +134,42 @@ double precision function get_mo_bielec_integral_erf(i,j,k,l,map)
integer :: ii
type(map_type), intent(inout) :: map
real(integral_kind) :: tmp
PROVIDE mo_bielec_integrals_erf_in_map mo_integrals_erf_cache
PROVIDE mo_two_e_integrals_erf_in_map mo_integrals_erf_cache
ii = l-mo_integrals_erf_cache_min
ii = ior(ii, k-mo_integrals_erf_cache_min)
ii = ior(ii, j-mo_integrals_erf_cache_min)
ii = ior(ii, i-mo_integrals_erf_cache_min)
if (iand(ii, -64) /= 0) then
!DIR$ FORCEINLINE
call bielec_integrals_index(i,j,k,l,idx)
call two_e_integrals_index(i,j,k,l,idx)
!DIR$ FORCEINLINE
call map_get(map,idx,tmp)
get_mo_bielec_integral_erf = dble(tmp)
get_mo_two_e_integral_erf = dble(tmp)
else
ii = l-mo_integrals_erf_cache_min
ii = ior( ishft(ii,6), k-mo_integrals_erf_cache_min)
ii = ior( ishft(ii,6), j-mo_integrals_erf_cache_min)
ii = ior( ishft(ii,6), i-mo_integrals_erf_cache_min)
get_mo_bielec_integral_erf = mo_integrals_erf_cache(ii)
get_mo_two_e_integral_erf = mo_integrals_erf_cache(ii)
endif
end
double precision function mo_bielec_integral_erf(i,j,k,l)
double precision function mo_two_e_integral_erf(i,j,k,l)
implicit none
BEGIN_DOC
! Returns one integral $\langle ij|kl \rangle$ in the |MO| basis
END_DOC
integer, intent(in) :: i,j,k,l
double precision :: get_mo_bielec_integral_erf
PROVIDE mo_bielec_integrals_erf_in_map mo_integrals_erf_cache
double precision :: get_mo_two_e_integral_erf
PROVIDE mo_two_e_integrals_erf_in_map mo_integrals_erf_cache
!DIR$ FORCEINLINE
PROVIDE mo_bielec_integrals_erf_in_map
mo_bielec_integral_erf = get_mo_bielec_integral_erf(i,j,k,l,mo_integrals_erf_map)
PROVIDE mo_two_e_integrals_erf_in_map
mo_two_e_integral_erf = get_mo_two_e_integral_erf(i,j,k,l,mo_integrals_erf_map)
return
end
subroutine get_mo_bielec_integrals_erf(j,k,l,sze,out_val,map)
subroutine get_mo_two_e_integrals_erf(j,k,l,sze,out_val,map)
use map_module
implicit none
BEGIN_DOC
@ -182,11 +182,11 @@ subroutine get_mo_bielec_integrals_erf(j,k,l,sze,out_val,map)
integer :: i
integer(key_kind) :: hash(sze)
real(integral_kind) :: tmp_val(sze)
PROVIDE mo_bielec_integrals_erf_in_map
PROVIDE mo_two_e_integrals_erf_in_map
do i=1,sze
!DIR$ FORCEINLINE
call bielec_integrals_index(i,j,k,l,hash(i))
call two_e_integrals_index(i,j,k,l,hash(i))
enddo
if (key_kind == 8) then
@ -200,7 +200,7 @@ subroutine get_mo_bielec_integrals_erf(j,k,l,sze,out_val,map)
endif
end
subroutine get_mo_bielec_integrals_erf_ij(k,l,sze,out_array,map)
subroutine get_mo_two_e_integrals_erf_ij(k,l,sze,out_array,map)
use map_module
implicit none
BEGIN_DOC
@ -216,7 +216,7 @@ subroutine get_mo_bielec_integrals_erf_ij(k,l,sze,out_array,map)
integer ,allocatable :: pairs(:,:), iorder(:)
real(integral_kind), allocatable :: tmp_val(:)
PROVIDE mo_bielec_integrals_erf_in_map
PROVIDE mo_two_e_integrals_erf_in_map
allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze), &
tmp_val(sze*sze))
@ -226,7 +226,7 @@ subroutine get_mo_bielec_integrals_erf_ij(k,l,sze,out_array,map)
do i=1,sze
kk += 1
!DIR$ FORCEINLINE
call bielec_integrals_index(i,j,k,l,hash(kk))
call two_e_integrals_index(i,j,k,l,hash(kk))
pairs(1,kk) = i
pairs(2,kk) = j
iorder(kk) = kk
@ -255,7 +255,7 @@ subroutine get_mo_bielec_integrals_erf_ij(k,l,sze,out_array,map)
end
subroutine get_mo_bielec_integrals_erf_i1j1(k,l,sze,out_array,map)
subroutine get_mo_two_e_integrals_erf_i1j1(k,l,sze,out_array,map)
use map_module
implicit none
BEGIN_DOC
@ -271,7 +271,7 @@ subroutine get_mo_bielec_integrals_erf_i1j1(k,l,sze,out_array,map)
integer ,allocatable :: pairs(:,:), iorder(:)
real(integral_kind), allocatable :: tmp_val(:)
PROVIDE mo_bielec_integrals_erf_in_map
PROVIDE mo_two_e_integrals_erf_in_map
allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze), &
tmp_val(sze*sze))
@ -281,7 +281,7 @@ subroutine get_mo_bielec_integrals_erf_i1j1(k,l,sze,out_array,map)
do i=1,sze
kk += 1
!DIR$ FORCEINLINE
call bielec_integrals_index(i,k,j,l,hash(kk))
call two_e_integrals_index(i,k,j,l,hash(kk))
pairs(1,kk) = i
pairs(2,kk) = j
iorder(kk) = kk
@ -310,7 +310,7 @@ subroutine get_mo_bielec_integrals_erf_i1j1(k,l,sze,out_array,map)
end
subroutine get_mo_bielec_integrals_erf_coulomb_ii(k,l,sze,out_val,map)
subroutine get_mo_two_e_integrals_erf_coulomb_ii(k,l,sze,out_val,map)
use map_module
implicit none
BEGIN_DOC
@ -325,12 +325,12 @@ subroutine get_mo_bielec_integrals_erf_coulomb_ii(k,l,sze,out_val,map)
integer :: i
integer(key_kind) :: hash(sze)
real(integral_kind) :: tmp_val(sze)
PROVIDE mo_bielec_integrals_erf_in_map
PROVIDE mo_two_e_integrals_erf_in_map
integer :: kk
do i=1,sze
!DIR$ FORCEINLINE
call bielec_integrals_index(k,i,l,i,hash(i))
call two_e_integrals_index(k,i,l,i,hash(i))
enddo
if (key_kind == 8) then
@ -344,7 +344,7 @@ subroutine get_mo_bielec_integrals_erf_coulomb_ii(k,l,sze,out_val,map)
endif
end
subroutine get_mo_bielec_integrals_erf_exch_ii(k,l,sze,out_val,map)
subroutine get_mo_two_e_integrals_erf_exch_ii(k,l,sze,out_val,map)
use map_module
implicit none
BEGIN_DOC
@ -359,12 +359,12 @@ subroutine get_mo_bielec_integrals_erf_exch_ii(k,l,sze,out_val,map)
integer :: i
integer(key_kind) :: hash(sze)
real(integral_kind) :: tmp_val(sze)
PROVIDE mo_bielec_integrals_erf_in_map
PROVIDE mo_two_e_integrals_erf_in_map
integer :: kk
do i=1,sze
!DIR$ FORCEINLINE
call bielec_integrals_index(k,i,i,l,hash(i))
call two_e_integrals_index(k,i,i,l,hash(i))
enddo
if (key_kind == 8) then

130
src/mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f
View File

@ -1,4 +1,4 @@
subroutine mo_bielec_integrals_erf_index(i,j,k,l,i1)
subroutine mo_two_e_integrals_erf_index(i,j,k,l,i1)
use map_module
implicit none
BEGIN_DOC
@ -19,26 +19,26 @@ subroutine mo_bielec_integrals_erf_index(i,j,k,l,i1)
end
BEGIN_PROVIDER [ logical, mo_bielec_integrals_erf_in_map ]
BEGIN_PROVIDER [ logical, mo_two_e_integrals_erf_in_map ]
use map_module
implicit none
integer(bit_kind) :: mask_ijkl(N_int,4)
integer(bit_kind) :: mask_ijk(N_int,3)
BEGIN_DOC
! If True, the map of MO bielectronic integrals is provided
! If True, the map of MO two-electron integrals is provided
END_DOC
real :: map_mb
mo_bielec_integrals_erf_in_map = .True.
mo_two_e_integrals_erf_in_map = .True.
if (read_mo_two_e_integrals_erf) then
print*,'Reading the MO integrals_erf'
call map_load_from_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map)
print*, 'MO integrals_erf provided'
return
else
PROVIDE ao_bielec_integrals_erf_in_map
PROVIDE ao_two_e_integrals_erf_in_map
endif
! call four_index_transform_block(ao_integrals_erf_map,mo_integrals_erf_map, &
@ -65,9 +65,9 @@ END_PROVIDER
&BEGIN_PROVIDER [ double precision, mo_two_e_int_erf_jj_exchange_from_ao, (mo_num,mo_num) ]
&BEGIN_PROVIDER [ double precision, mo_two_e_int_erf_jj_anti_from_ao, (mo_num,mo_num) ]
BEGIN_DOC
! 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_two_e_integral_jj_from_ao(i,j) = J_ij
! mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij
! mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij
END_DOC
implicit none
integer :: i,j,p,q,r,s
@ -80,7 +80,7 @@ END_PROVIDER
double precision, allocatable :: iqrs(:,:), iqsr(:,:), iqis(:), iqri(:)
if (.not.do_direct_integrals) then
PROVIDE ao_bielec_integrals_erf_in_map mo_coef
PROVIDE ao_two_e_integrals_erf_in_map mo_coef
endif
mo_two_e_int_erf_jj_from_ao = 0.d0
@ -113,9 +113,9 @@ END_PROVIDER
enddo
if (do_direct_integrals) then
double precision :: ao_bielec_integral_erf
double precision :: ao_two_e_integral_erf
do r=1,ao_num
call compute_ao_bielec_integrals_erf(q,r,s,ao_num,int_value)
call compute_ao_two_e_integrals_erf(q,r,s,ao_num,int_value)
do p=1,ao_num
integral = int_value(p)
if (abs(integral) > ao_integrals_threshold) then
@ -125,7 +125,7 @@ END_PROVIDER
enddo
endif
enddo
call compute_ao_bielec_integrals_erf(q,s,r,ao_num,int_value)
call compute_ao_two_e_integrals_erf(q,s,r,ao_num,int_value)
do p=1,ao_num
integral = int_value(p)
if (abs(integral) > ao_integrals_threshold) then
@ -140,7 +140,7 @@ END_PROVIDER
else
do r=1,ao_num
call get_ao_bielec_integrals_erf_non_zero(q,r,s,ao_num,int_value,int_idx,n)
call get_ao_two_e_integrals_erf_non_zero(q,r,s,ao_num,int_value,int_idx,n)
do pp=1,n
p = int_idx(pp)
integral = int_value(pp)
@ -151,7 +151,7 @@ END_PROVIDER
enddo
endif
enddo
call get_ao_bielec_integrals_erf_non_zero(q,s,r,ao_num,int_value,int_idx,n)
call get_ao_two_e_integrals_erf_non_zero(q,s,r,ao_num,int_value,int_idx,n)
do pp=1,n
p = int_idx(pp)
integral = int_value(pp)
@ -200,22 +200,22 @@ END_PROVIDER
&BEGIN_PROVIDER [ double precision, mo_two_e_int_erf_jj_anti, (mo_num,mo_num) ]
implicit none
BEGIN_DOC
! 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_two_e_integrals_jj(i,j) = J_ij
! mo_two_e_integrals_jj_exchange(i,j) = K_ij
! mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij
END_DOC
integer :: i,j
double precision :: get_mo_bielec_integral_erf
double precision :: get_mo_two_e_integral_erf
PROVIDE mo_bielec_integrals_erf_in_map
PROVIDE mo_two_e_integrals_erf_in_map
mo_two_e_int_erf_jj = 0.d0
mo_two_e_int_erf_jj_exchange = 0.d0
do j=1,mo_num
do i=1,mo_num
mo_two_e_int_erf_jj(i,j) = get_mo_bielec_integral_erf(i,j,i,j,mo_integrals_erf_map)
mo_two_e_int_erf_jj_exchange(i,j) = get_mo_bielec_integral_erf(i,j,j,i,mo_integrals_erf_map)
mo_two_e_int_erf_jj(i,j) = get_mo_two_e_integral_erf(i,j,i,j,mo_integrals_erf_map)
mo_two_e_int_erf_jj_exchange(i,j) = get_mo_two_e_integral_erf(i,j,j,i,mo_integrals_erf_map)
mo_two_e_int_erf_jj_anti(i,j) = mo_two_e_int_erf_jj(i,j) - mo_two_e_int_erf_jj_exchange(i,j)
enddo
enddo
@ -230,7 +230,7 @@ subroutine clear_mo_erf_map
END_DOC
call map_deinit(mo_integrals_erf_map)
FREE mo_integrals_erf_map mo_two_e_int_erf_jj mo_two_e_int_erf_jj_anti
FREE mo_two_e_int_erf_jj_exchange mo_bielec_integrals_erf_in_map
FREE mo_two_e_int_erf_jj_exchange mo_two_e_integrals_erf_in_map
end
@ -238,7 +238,7 @@ end
subroutine provide_all_mo_integrals_erf
implicit none
provide mo_integrals_erf_map mo_two_e_int_erf_jj mo_two_e_int_erf_jj_anti
provide mo_two_e_int_erf_jj_exchange mo_bielec_integrals_erf_in_map
provide mo_two_e_int_erf_jj_exchange mo_two_e_integrals_erf_in_map
end
@ -259,12 +259,12 @@ subroutine add_integrals_to_map_erf(mask_ijkl)
integer, allocatable :: list_ijkl(:,:)
integer :: n_i, n_j, n_k, n_l
integer, allocatable :: bielec_tmp_0_idx(:)
real(integral_kind), allocatable :: bielec_tmp_0(:,:)
double precision, allocatable :: bielec_tmp_1(:)
double precision, allocatable :: bielec_tmp_2(:,:)
double precision, allocatable :: bielec_tmp_3(:,:,:)
!DIR$ ATTRIBUTES ALIGN : 64 :: bielec_tmp_1, bielec_tmp_2, bielec_tmp_3
integer, allocatable :: two_e_tmp_0_idx(:)
real(integral_kind), allocatable :: two_e_tmp_0(:,:)
double precision, allocatable :: two_e_tmp_1(:)
double precision, allocatable :: two_e_tmp_2(:,:)
double precision, allocatable :: two_e_tmp_3(:,:,:)
!DIR$ ATTRIBUTES ALIGN : 64 :: two_e_tmp_1, two_e_tmp_2, two_e_tmp_3
integer :: n_integrals
integer :: size_buffer
@ -276,7 +276,7 @@ subroutine add_integrals_to_map_erf(mask_ijkl)
integer :: i2,i3,i4
double precision,parameter :: thr_coef = 1.d-10
PROVIDE ao_bielec_integrals_in_map mo_coef
PROVIDE ao_two_e_integrals_in_map mo_coef
!Get list of MOs for i,j,k and l
!-------------------------------
@ -342,7 +342,7 @@ subroutine add_integrals_to_map_erf(mask_ijkl)
accu_bis = 0.d0
!$OMP PARALLEL PRIVATE(l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, &
!$OMP bielec_tmp_0_idx, bielec_tmp_0, bielec_tmp_1,bielec_tmp_2,bielec_tmp_3,&
!$OMP two_e_tmp_0_idx, two_e_tmp_0, two_e_tmp_1,two_e_tmp_2,two_e_tmp_3,&
!$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, &
!$OMP wall_0,thread_num,accu_bis) &
!$OMP DEFAULT(NONE) &
@ -353,11 +353,11 @@ subroutine add_integrals_to_map_erf(mask_ijkl)
!$OMP mo_coef,mo_integrals_threshold,mo_integrals_erf_map)
n_integrals = 0
wall_0 = wall_1
allocate(bielec_tmp_3(mo_num, n_j, n_k), &
bielec_tmp_1(mo_num), &
bielec_tmp_0(ao_num,ao_num), &
bielec_tmp_0_idx(ao_num), &
bielec_tmp_2(mo_num, n_j), &
allocate(two_e_tmp_3(mo_num, n_j, n_k), &
two_e_tmp_1(mo_num), &
two_e_tmp_0(ao_num,ao_num), &
two_e_tmp_0_idx(ao_num), &
two_e_tmp_2(mo_num, n_j), &
buffer_i(size_buffer), &
buffer_value(size_buffer) )
@ -365,57 +365,57 @@ subroutine add_integrals_to_map_erf(mask_ijkl)
!$ thread_num = omp_get_thread_num()
!$OMP DO SCHEDULE(guided)
do l1 = 1,ao_num
bielec_tmp_3 = 0.d0
two_e_tmp_3 = 0.d0
do k1 = 1,ao_num
bielec_tmp_2 = 0.d0
two_e_tmp_2 = 0.d0
do j1 = 1,ao_num
call get_ao_bielec_integrals_erf(j1,k1,l1,ao_num,bielec_tmp_0(1,j1)) ! all integrals for a given l1, k1
! call compute_ao_bielec_integrals(j1,k1,l1,ao_num,bielec_tmp_0(1,j1))
call get_ao_two_e_integrals_erf(j1,k1,l1,ao_num,two_e_tmp_0(1,j1)) ! all integrals for a given l1, k1
! call compute_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1))
enddo
do j1 = 1,ao_num
kmax = 0
do i1 = 1,ao_num
c = bielec_tmp_0(i1,j1)
c = two_e_tmp_0(i1,j1)
if (c == 0.d0) then
cycle
endif
kmax += 1
bielec_tmp_0(kmax,j1) = c
bielec_tmp_0_idx(kmax) = i1
two_e_tmp_0(kmax,j1) = c
two_e_tmp_0_idx(kmax) = i1
enddo
if (kmax==0) then
cycle
endif
bielec_tmp_1 = 0.d0
two_e_tmp_1 = 0.d0
ii1=1
! sum_m c_m^i (m)
do ii1 = 1,kmax-4,4
i1 = bielec_tmp_0_idx(ii1)
i2 = bielec_tmp_0_idx(ii1+1)
i3 = bielec_tmp_0_idx(ii1+2)
i4 = bielec_tmp_0_idx(ii1+3)
i1 = two_e_tmp_0_idx(ii1)
i2 = two_e_tmp_0_idx(ii1+1)
i3 = two_e_tmp_0_idx(ii1+2)
i4 = two_e_tmp_0_idx(ii1+3)
do i = list_ijkl(1,1), list_ijkl(n_i,1)
bielec_tmp_1(i) = bielec_tmp_1(i) + &
mo_coef_transp(i,i1) * bielec_tmp_0(ii1,j1) + &
mo_coef_transp(i,i2) * bielec_tmp_0(ii1+1,j1) + &
mo_coef_transp(i,i3) * bielec_tmp_0(ii1+2,j1) + &
mo_coef_transp(i,i4) * bielec_tmp_0(ii1+3,j1)
two_e_tmp_1(i) = two_e_tmp_1(i) + &
mo_coef_transp(i,i1) * two_e_tmp_0(ii1,j1) + &
mo_coef_transp(i,i2) * two_e_tmp_0(ii1+1,j1) + &
mo_coef_transp(i,i3) * two_e_tmp_0(ii1+2,j1) + &
mo_coef_transp(i,i4) * two_e_tmp_0(ii1+3,j1)
enddo ! i
enddo ! ii1
i2 = ii1
do ii1 = i2,kmax
i1 = bielec_tmp_0_idx(ii1)
i1 = two_e_tmp_0_idx(ii1)
do i = list_ijkl(1,1), list_ijkl(n_i,1)
bielec_tmp_1(i) = bielec_tmp_1(i) + mo_coef_transp(i,i1) * bielec_tmp_0(ii1,j1)
two_e_tmp_1(i) = two_e_tmp_1(i) + mo_coef_transp(i,i1) * two_e_tmp_0(ii1,j1)
enddo ! i
enddo ! ii1
c = 0.d0
do i = list_ijkl(1,1), list_ijkl(n_i,1)
c = max(c,abs(bielec_tmp_1(i)))
c = max(c,abs(two_e_tmp_1(i)))
if (c>mo_integrals_threshold) exit
enddo
if ( c < mo_integrals_threshold ) then
@ -429,11 +429,11 @@ subroutine add_integrals_to_map_erf(mask_ijkl)
cycle
endif
do i = list_ijkl(1,1), list_ijkl(n_i,1)
bielec_tmp_2(i,j0) = bielec_tmp_2(i,j0) + c * bielec_tmp_1(i)
two_e_tmp_2(i,j0) = two_e_tmp_2(i,j0) + c * two_e_tmp_1(i)
enddo ! i
enddo ! j
enddo !j1
if ( maxval(abs(bielec_tmp_2)) < mo_integrals_threshold ) then
if ( maxval(abs(two_e_tmp_2)) < mo_integrals_threshold ) then
cycle
endif
@ -448,7 +448,7 @@ subroutine add_integrals_to_map_erf(mask_ijkl)
do j0 = 1, n_j
j = list_ijkl(j0,2)
do i = list_ijkl(1,1), k
bielec_tmp_3(i,j0,k0) = bielec_tmp_3(i,j0,k0) + c* bielec_tmp_2(i,j0)
two_e_tmp_3(i,j0,k0) = two_e_tmp_3(i,j0,k0) + c* two_e_tmp_2(i,j0)
enddo!i
enddo !j
@ -478,13 +478,13 @@ subroutine add_integrals_to_map_erf(mask_ijkl)
else
exit
endif
bielec_tmp_1 = 0.d0
two_e_tmp_1 = 0.d0
do i0 = 1, n_i
i = list_ijkl(i0,1)
if (i>k) then
exit
endif
bielec_tmp_1(i) = c*bielec_tmp_3(i,j0,k0)
two_e_tmp_1(i) = c*two_e_tmp_3(i,j0,k0)
! i1+=1
enddo
@ -493,13 +493,13 @@ subroutine add_integrals_to_map_erf(mask_ijkl)
if(i> min(k,j1-i1+list_ijkl(1,1)-1))then
exit
endif
if (abs(bielec_tmp_1(i)) < mo_integrals_threshold) then
if (abs(two_e_tmp_1(i)) < mo_integrals_threshold) then
cycle
endif
n_integrals += 1
buffer_value(n_integrals) = bielec_tmp_1(i)
buffer_value(n_integrals) = two_e_tmp_1(i)
!DIR$ FORCEINLINE
call mo_bielec_integrals_index(i,j,k,l,buffer_i(n_integrals))
call mo_two_e_integrals_index(i,j,k,l,buffer_i(n_integrals))
if (n_integrals == size_buffer) then
call insert_into_mo_integrals_erf_map(n_integrals,buffer_i,buffer_value,&
real(mo_integrals_threshold,integral_kind))
@ -520,7 +520,7 @@ subroutine add_integrals_to_map_erf(mask_ijkl)
endif
enddo
!$OMP END DO NOWAIT
deallocate (bielec_tmp_1,bielec_tmp_2,bielec_tmp_3)
deallocate (two_e_tmp_1,two_e_tmp_2,two_e_tmp_3)
integer :: index_needed

8
src/mo_two_e_erf_ints/routines_save_integrals_erf.irp.f
View File

@ -1,17 +1,17 @@
subroutine save_erf_bi_elec_integrals_mo
subroutine save_erf_two_e_integrals_mo
implicit none
integer :: i,j,k,l
PROVIDE mo_bielec_integrals_erf_in_map
PROVIDE mo_two_e_integrals_erf_in_map
call ezfio_set_work_empty(.False.)
call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map)
call ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf('Read')
end
subroutine save_erf_bielec_ints_mo_into_ints_mo
subroutine save_erf_two_e_ints_mo_into_ints_mo
implicit none
integer :: i,j,k,l
PROVIDE mo_bielec_integrals_erf_in_map
PROVIDE mo_two_e_integrals_erf_in_map
call ezfio_set_work_empty(.False.)
call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_erf_map)
call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals('Read')

6
src/mo_two_e_ints/README.rst
View File

@ -7,10 +7,10 @@ As they have 4 indices and many are zero, they are stored in a map, as defined
in :file:`Utils/map_module.f90`.
To fetch an |AO| integral, use the
`get_ao_bielec_integral(i,j,k,l,ao_integrals_map)` function, and
`get_ao_two_e_integral(i,j,k,l,ao_integrals_map)` function, and
to fetch an |MO| integral, use
`get_mo_bielec_integral(i,j,k,l,mo_integrals_map)` or
`mo_bielec_integral(i,j,k,l)`.
`get_two_e_integral(i,j,k,l,mo_integrals_map)` or
`mo_two_e_integral(i,j,k,l)`.
The conventions are:

8
src/mo_two_e_ints/core_quantities.irp.f
View File

@ -7,10 +7,10 @@ BEGIN_PROVIDER [double precision, core_energy]
core_energy = 0.d0
do i = 1, n_core_orb
j = list_core(i)
core_energy += 2.d0 * mo_mono_elec_integrals(j,j) + mo_bielec_integral_jj(j,j)
core_energy += 2.d0 * mo_one_e_integrals(j,j) + mo_two_e_integrals_jj(j,j)
do k = i+1, n_core_orb
l = list_core(k)
core_energy += 2.d0 * (2.d0 * mo_bielec_integral_jj(j,l) - mo_bielec_integral_jj_exchange(j,l))
core_energy += 2.d0 * (2.d0 * mo_two_e_integrals_jj(j,l) - mo_two_e_integrals_jj_exchange(j,l))
enddo
enddo
core_energy += nuclear_repulsion
@ -20,7 +20,7 @@ END_PROVIDER
BEGIN_PROVIDER [double precision, core_fock_operator, (mo_num,mo_num)]
implicit none
integer :: i,j,k,l,m,n
double precision :: get_mo_bielec_integral
double precision :: get_two_e_integral
BEGIN_DOC
! this is the contribution to the Fock operator from the core electrons
END_DOC
@ -31,7 +31,7 @@ BEGIN_PROVIDER [double precision, core_fock_operator, (mo_num,mo_num)]
l = list_act(k)
do m = 1, n_core_orb
n = list_core(m)
core_fock_operator(j,l) += 2.d0 * get_mo_bielec_integral(j,n,l,n,mo_integrals_map) - get_mo_bielec_integral(j,n,n,l,mo_integrals_map)
core_fock_operator(j,l) += 2.d0 * get_two_e_integral(j,n,l,n,mo_integrals_map) - get_two_e_integral(j,n,n,l,mo_integrals_map)
enddo
enddo
enddo

6
src/mo_two_e_ints/integrals_3_index.irp.f
View File

@ -7,17 +7,17 @@
! big_array_exchange_integrals(i,j) = <ij|ji> = (ij|ij)
END_DOC
integer :: i,j,k,l
double precision :: get_mo_bielec_integral
double precision :: get_two_e_integral
double precision :: integral
do k = 1, mo_num
do i = 1, mo_num
do j = 1, mo_num
l = j
integral = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
big_array_coulomb_integrals(j,i,k) = integral
l = j
integral = get_mo_bielec_integral(i,j,l,k,mo_integrals_map)
integral = get_two_e_integral(i,j,l,k,mo_integrals_map)
big_array_exchange_integrals(j,i,k) = integral
enddo
enddo

58
src/mo_two_e_ints/map_integrals.irp.f
View File

@ -10,7 +10,7 @@ BEGIN_PROVIDER [ type(map_type), mo_integrals_map ]
END_DOC
integer(key_kind) :: key_max
integer(map_size_kind) :: sze
call bielec_integrals_index(mo_num,mo_num,mo_num,mo_num,key_max)
call two_e_integrals_index(mo_num,mo_num,mo_num,mo_num,key_max)
sze = key_max
call map_init(mo_integrals_map,sze)
print*, 'MO map initialized: ', sze
@ -52,7 +52,7 @@ BEGIN_PROVIDER [ double precision, mo_integrals_cache, (0_8:128_8*128_8*128_8*12
BEGIN_DOC
! Cache of MO integrals for fast access
END_DOC
PROVIDE mo_bielec_integrals_in_map
PROVIDE mo_two_e_integrals_in_map
integer*8 :: i,j,k,l
integer*4 :: i4,j4,k4,l4
integer*8 :: ii
@ -69,7 +69,7 @@ BEGIN_PROVIDER [ double precision, mo_integrals_cache, (0_8:128_8*128_8*128_8*12
do i=mo_integrals_cache_min_8,mo_integrals_cache_max_8
i4 = int(i,4)
!DIR$ FORCEINLINE
call bielec_integrals_index(i4,j4,k4,l4,idx)
call two_e_integrals_index(i4,j4,k4,l4,idx)
!DIR$ FORCEINLINE
call map_get(mo_integrals_map,idx,integral)
ii = l-mo_integrals_cache_min_8
@ -86,7 +86,7 @@ BEGIN_PROVIDER [ double precision, mo_integrals_cache, (0_8:128_8*128_8*128_8*12
END_PROVIDER
double precision function get_mo_bielec_integral(i,j,k,l,map)
double precision function get_two_e_integral(i,j,k,l,map)
use map_module
implicit none
BEGIN_DOC
@ -98,42 +98,42 @@ double precision function get_mo_bielec_integral(i,j,k,l,map)
integer*8 :: ii_8
type(map_type), intent(inout) :: map
real(integral_kind) :: tmp
PROVIDE mo_bielec_integrals_in_map mo_integrals_cache
PROVIDE mo_two_e_integrals_in_map mo_integrals_cache
ii = l-mo_integrals_cache_min
ii = ior(ii, k-mo_integrals_cache_min)
ii = ior(ii, j-mo_integrals_cache_min)
ii = ior(ii, i-mo_integrals_cache_min)
if (iand(ii, -128) /= 0) then
!DIR$ FORCEINLINE
call bielec_integrals_index(i,j,k,l,idx)
call two_e_integrals_index(i,j,k,l,idx)
!DIR$ FORCEINLINE
call map_get(map,idx,tmp)
get_mo_bielec_integral = dble(tmp)
get_two_e_integral = dble(tmp)
else
ii_8 = int(l,8)-mo_integrals_cache_min_8
ii_8 = ior( shiftl(ii_8,7), int(k,8)-mo_integrals_cache_min_8)
ii_8 = ior( shiftl(ii_8,7), int(j,8)-mo_integrals_cache_min_8)
ii_8 = ior( shiftl(ii_8,7), int(i,8)-mo_integrals_cache_min_8)
get_mo_bielec_integral = mo_integrals_cache(ii_8)
get_two_e_integral = mo_integrals_cache(ii_8)
endif
end
double precision function mo_bielec_integral(i,j,k,l)
double precision function mo_two_e_integral(i,j,k,l)
implicit none
BEGIN_DOC
! Returns one integral <ij|kl> in the MO basis
END_DOC
integer, intent(in) :: i,j,k,l
double precision :: get_mo_bielec_integral
PROVIDE mo_bielec_integrals_in_map mo_integrals_cache
PROVIDE mo_bielec_integrals_in_map
double precision :: get_two_e_integral
PROVIDE mo_two_e_integrals_in_map mo_integrals_cache
PROVIDE mo_two_e_integrals_in_map
!DIR$ FORCEINLINE
mo_bielec_integral = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
mo_two_e_integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
return
end
subroutine get_mo_bielec_integrals(j,k,l,sze,out_val,map)
subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map)
use map_module
implicit none
BEGIN_DOC
@ -144,15 +144,15 @@ subroutine get_mo_bielec_integrals(j,k,l,sze,out_val,map)
double precision, intent(out) :: out_val(sze)
type(map_type), intent(inout) :: map
integer :: i
double precision, external :: get_mo_bielec_integral
PROVIDE mo_bielec_integrals_in_map mo_integrals_cache
double precision, external :: get_two_e_integral
PROVIDE mo_two_e_integrals_in_map mo_integrals_cache
integer :: ii, ii0
integer*8 :: ii_8, ii0_8
real(integral_kind) :: tmp
integer(key_kind) :: i1, idx
integer(key_kind) :: p,q,r,s,i2
PROVIDE mo_bielec_integrals_in_map mo_integrals_cache
PROVIDE mo_two_e_integrals_in_map mo_integrals_cache
ii0 = l-mo_integrals_cache_min
ii0 = ior(ii0, k-mo_integrals_cache_min)
@ -185,7 +185,7 @@ subroutine get_mo_bielec_integrals(j,k,l,sze,out_val,map)
enddo
end
subroutine get_mo_bielec_integrals_ij(k,l,sze,out_array,map)
subroutine get_mo_two_e_integrals_ij(k,l,sze,out_array,map)
use map_module
implicit none
BEGIN_DOC
@ -201,7 +201,7 @@ subroutine get_mo_bielec_integrals_ij(k,l,sze,out_array,map)
integer ,allocatable :: pairs(:,:), iorder(:)
real(integral_kind), allocatable :: tmp_val(:)
PROVIDE mo_bielec_integrals_in_map
PROVIDE mo_two_e_integrals_in_map
allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze), &
tmp_val(sze*sze))
@ -211,7 +211,7 @@ subroutine get_mo_bielec_integrals_ij(k,l,sze,out_array,map)
do i=1,sze
kk += 1
!DIR$ FORCEINLINE
call bielec_integrals_index(i,j,k,l,hash(kk))
call two_e_integrals_index(i,j,k,l,hash(kk))
pairs(1,kk) = i
pairs(2,kk) = j
iorder(kk) = kk
@ -239,7 +239,7 @@ subroutine get_mo_bielec_integrals_ij(k,l,sze,out_array,map)
deallocate(pairs,hash,iorder,tmp_val)
end
subroutine get_mo_bielec_integrals_i1j1(k,l,sze,out_array,map)
subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map)
use map_module
implicit none
BEGIN_DOC
@ -255,7 +255,7 @@ subroutine get_mo_bielec_integrals_i1j1(k,l,sze,out_array,map)
integer ,allocatable :: pairs(:,:), iorder(:)
real(integral_kind), allocatable :: tmp_val(:)
PROVIDE mo_bielec_integrals_in_map
PROVIDE mo_two_e_integrals_in_map
allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze), &
tmp_val(sze*sze))
@ -265,7 +265,7 @@ subroutine get_mo_bielec_integrals_i1j1(k,l,sze,out_array,map)
do i=1,sze
kk += 1
!DIR$ FORCEINLINE
call bielec_integrals_index(i,k,j,l,hash(kk))
call two_e_integrals_index(i,k,j,l,hash(kk))
pairs(1,kk) = i
pairs(2,kk) = j
iorder(kk) = kk
@ -294,7 +294,7 @@ subroutine get_mo_bielec_integrals_i1j1(k,l,sze,out_array,map)
end
subroutine get_mo_bielec_integrals_coulomb_ii(k,l,sze,out_val,map)
subroutine get_mo_two_e_integrals_coulomb_ii(k,l,sze,out_val,map)
use map_module
implicit none
BEGIN_DOC
@ -308,12 +308,12 @@ subroutine get_mo_bielec_integrals_coulomb_ii(k,l,sze,out_val,map)
integer :: i
integer(key_kind) :: hash(sze)
real(integral_kind) :: tmp_val(sze)
PROVIDE mo_bielec_integrals_in_map
PROVIDE mo_two_e_integrals_in_map
integer :: kk
do i=1,sze
!DIR$ FORCEINLINE
call bielec_integrals_index(k,i,l,i,hash(i))
call two_e_integrals_index(k,i,l,i,hash(i))
enddo
if (integral_kind == 8) then
@ -327,7 +327,7 @@ subroutine get_mo_bielec_integrals_coulomb_ii(k,l,sze,out_val,map)
endif
end
subroutine get_mo_bielec_integrals_exch_ii(k,l,sze,out_val,map)
subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map)
use map_module
implicit none
BEGIN_DOC
@ -341,12 +341,12 @@ subroutine get_mo_bielec_integrals_exch_ii(k,l,sze,out_val,map)
integer :: i
integer(key_kind) :: hash(sze)
real(integral_kind) :: tmp_val(sze)
PROVIDE mo_bielec_integrals_in_map
PROVIDE mo_two_e_integrals_in_map
integer :: kk
do i=1,sze
!DIR$ FORCEINLINE
call bielec_integrals_index(k,i,i,l,hash(i))
call two_e_integrals_index(k,i,i,l,hash(i))
enddo
if (integral_kind == 8) then

372
src/mo_two_e_ints/mo_bi_integrals.irp.f
View File

@ -1,4 +1,4 @@
subroutine mo_bielec_integrals_index(i,j,k,l,i1)
subroutine mo_two_e_integrals_index(i,j,k,l,i1)
use map_module
implicit none
BEGIN_DOC
@ -19,14 +19,14 @@ subroutine mo_bielec_integrals_index(i,j,k,l,i1)
end
BEGIN_PROVIDER [ logical, mo_bielec_integrals_in_map ]
BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
use map_module
implicit none
integer(bit_kind) :: mask_ijkl(N_int,4)
integer(bit_kind) :: mask_ijk(N_int,3)
BEGIN_DOC
! If True, the map of MO bielectronic integrals is provided
! If True, the map of MO two-electron integrals is provided
END_DOC
! The following line avoids a subsequent crash when the memory used is more
@ -34,14 +34,14 @@ BEGIN_PROVIDER [ logical, mo_bielec_integrals_in_map ]
! with EZFIO
PROVIDE mo_class
mo_bielec_integrals_in_map = .True.
mo_two_e_integrals_in_map = .True.
if (read_mo_two_e_integrals) then
print*,'Reading the MO integrals'
call map_load_from_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map)
print*, 'MO integrals provided'
return
else
PROVIDE ao_bielec_integrals_in_map
PROVIDE ao_two_e_integrals_in_map
endif
print *, ''
@ -174,12 +174,12 @@ subroutine add_integrals_to_map(mask_ijkl)
integer, allocatable :: list_ijkl(:,:)
integer :: n_i, n_j, n_k, n_l
integer, allocatable :: bielec_tmp_0_idx(:)
real(integral_kind), allocatable :: bielec_tmp_0(:,:)
double precision, allocatable :: bielec_tmp_1(:)
double precision, allocatable :: bielec_tmp_2(:,:)
double precision, allocatable :: bielec_tmp_3(:,:,:)
!DIR$ ATTRIBUTES ALIGN : 64 :: bielec_tmp_1, bielec_tmp_2, bielec_tmp_3
integer, allocatable :: two_e_tmp_0_idx(:)
real(integral_kind), allocatable :: two_e_tmp_0(:,:)
double precision, allocatable :: two_e_tmp_1(:)
double precision, allocatable :: two_e_tmp_2(:,:)
double precision, allocatable :: two_e_tmp_3(:,:,:)
!DIR$ ATTRIBUTES ALIGN : 64 :: two_e_tmp_1, two_e_tmp_2, two_e_tmp_3
integer :: n_integrals
integer :: size_buffer
@ -191,7 +191,7 @@ subroutine add_integrals_to_map(mask_ijkl)
integer :: i2,i3,i4
double precision,parameter :: thr_coef = 1.d-10
PROVIDE ao_bielec_integrals_in_map mo_coef
PROVIDE ao_two_e_integrals_in_map mo_coef
!Get list of MOs for i,j,k and l
!-------------------------------
@ -257,7 +257,7 @@ subroutine add_integrals_to_map(mask_ijkl)
accu_bis = 0.d0
!$OMP PARALLEL PRIVATE(l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, &
!$OMP bielec_tmp_0_idx, bielec_tmp_0, bielec_tmp_1,bielec_tmp_2,bielec_tmp_3,&
!$OMP two_e_tmp_0_idx, two_e_tmp_0, two_e_tmp_1,two_e_tmp_2,two_e_tmp_3,&
!$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, &
!$OMP wall_0,thread_num,accu_bis) &
!$OMP DEFAULT(NONE) &
@ -268,11 +268,11 @@ subroutine add_integrals_to_map(mask_ijkl)
!$OMP mo_coef,mo_integrals_threshold,mo_integrals_map)
n_integrals = 0
wall_0 = wall_1
allocate(bielec_tmp_3(mo_num, n_j, n_k), &
bielec_tmp_1(mo_num), &
bielec_tmp_0(ao_num,ao_num), &
bielec_tmp_0_idx(ao_num), &
bielec_tmp_2(mo_num, n_j), &
allocate(two_e_tmp_3(mo_num, n_j, n_k), &
two_e_tmp_1(mo_num), &
two_e_tmp_0(ao_num,ao_num), &
two_e_tmp_0_idx(ao_num), &
two_e_tmp_2(mo_num, n_j), &
buffer_i(size_buffer), &
buffer_value(size_buffer) )
@ -280,56 +280,56 @@ subroutine add_integrals_to_map(mask_ijkl)
!$ thread_num = omp_get_thread_num()
!$OMP DO SCHEDULE(guided)
do l1 = 1,ao_num
bielec_tmp_3 = 0.d0
two_e_tmp_3 = 0.d0
do k1 = 1,ao_num
bielec_tmp_2 = 0.d0
two_e_tmp_2 = 0.d0
do j1 = 1,ao_num
call get_ao_bielec_integrals(j1,k1,l1,ao_num,bielec_tmp_0(1,j1))
! call compute_ao_bielec_integrals(j1,k1,l1,ao_num,bielec_tmp_0(1,j1))
call get_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1))
! call compute_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1))
enddo
do j1 = 1,ao_num
kmax = 0
do i1 = 1,ao_num
c = bielec_tmp_0(i1,j1)
c = two_e_tmp_0(i1,j1)
if (c == 0.d0) then
cycle
endif
kmax += 1
bielec_tmp_0(kmax,j1) = c
bielec_tmp_0_idx(kmax) = i1
two_e_tmp_0(kmax,j1) = c
two_e_tmp_0_idx(kmax) = i1
enddo
if (kmax==0) then
cycle
endif
bielec_tmp_1 = 0.d0
two_e_tmp_1 = 0.d0
ii1=1
do ii1 = 1,kmax-4,4
i1 = bielec_tmp_0_idx(ii1)
i2 = bielec_tmp_0_idx(ii1+1)
i3 = bielec_tmp_0_idx(ii1+2)
i4 = bielec_tmp_0_idx(ii1+3)
i1 = two_e_tmp_0_idx(ii1)
i2 = two_e_tmp_0_idx(ii1+1)
i3 = two_e_tmp_0_idx(ii1+2)
i4 = two_e_tmp_0_idx(ii1+3)
do i = list_ijkl(1,1), list_ijkl(n_i,1)
bielec_tmp_1(i) = bielec_tmp_1(i) + &
mo_coef_transp(i,i1) * bielec_tmp_0(ii1,j1) + &
mo_coef_transp(i,i2) * bielec_tmp_0(ii1+1,j1) + &
mo_coef_transp(i,i3) * bielec_tmp_0(ii1+2,j1) + &
mo_coef_transp(i,i4) * bielec_tmp_0(ii1+3,j1)
two_e_tmp_1(i) = two_e_tmp_1(i) + &
mo_coef_transp(i,i1) * two_e_tmp_0(ii1,j1) + &
mo_coef_transp(i,i2) * two_e_tmp_0(ii1+1,j1) + &
mo_coef_transp(i,i3) * two_e_tmp_0(ii1+2,j1) + &
mo_coef_transp(i,i4) * two_e_tmp_0(ii1+3,j1)
enddo ! i
enddo ! ii1
i2 = ii1
do ii1 = i2,kmax
i1 = bielec_tmp_0_idx(ii1)
i1 = two_e_tmp_0_idx(ii1)
do i = list_ijkl(1,1), list_ijkl(n_i,1)
bielec_tmp_1(i) = bielec_tmp_1(i) + mo_coef_transp(i,i1) * bielec_tmp_0(ii1,j1)
two_e_tmp_1(i) = two_e_tmp_1(i) + mo_coef_transp(i,i1) * two_e_tmp_0(ii1,j1)
enddo ! i
enddo ! ii1
c = 0.d0
do i = list_ijkl(1,1), list_ijkl(n_i,1)
c = max(c,abs(bielec_tmp_1(i)))
c = max(c,abs(two_e_tmp_1(i)))
if (c>mo_integrals_threshold) exit
enddo
if ( c < mo_integrals_threshold ) then
@ -343,11 +343,11 @@ subroutine add_integrals_to_map(mask_ijkl)
cycle
endif
do i = list_ijkl(1,1), list_ijkl(n_i,1)
bielec_tmp_2(i,j0) = bielec_tmp_2(i,j0) + c * bielec_tmp_1(i)
two_e_tmp_2(i,j0) = two_e_tmp_2(i,j0) + c * two_e_tmp_1(i)
enddo ! i
enddo ! j
enddo !j1
if ( maxval(abs(bielec_tmp_2)) < mo_integrals_threshold ) then
if ( maxval(abs(two_e_tmp_2)) < mo_integrals_threshold ) then
cycle
endif
@ -362,7 +362,7 @@ subroutine add_integrals_to_map(mask_ijkl)
do j0 = 1, n_j
j = list_ijkl(j0,2)
do i = list_ijkl(1,1), k
bielec_tmp_3(i,j0,k0) = bielec_tmp_3(i,j0,k0) + c* bielec_tmp_2(i,j0)
two_e_tmp_3(i,j0,k0) = two_e_tmp_3(i,j0,k0) + c* two_e_tmp_2(i,j0)
enddo!i
enddo !j
@ -392,13 +392,13 @@ subroutine add_integrals_to_map(mask_ijkl)
else
exit
endif
bielec_tmp_1 = 0.d0
two_e_tmp_1 = 0.d0
do i0 = 1, n_i
i = list_ijkl(i0,1)
if (i>k) then
exit
endif
bielec_tmp_1(i) = c*bielec_tmp_3(i,j0,k0)
two_e_tmp_1(i) = c*two_e_tmp_3(i,j0,k0)
! i1+=1
enddo
@ -407,13 +407,13 @@ subroutine add_integrals_to_map(mask_ijkl)
if(i> min(k,j1-i1+list_ijkl(1,1)-1))then
exit
endif
if (abs(bielec_tmp_1(i)) < mo_integrals_threshold) then
if (abs(two_e_tmp_1(i)) < mo_integrals_threshold) then
cycle
endif
n_integrals += 1
buffer_value(n_integrals) = bielec_tmp_1(i)
buffer_value(n_integrals) = two_e_tmp_1(i)
!DIR$ FORCEINLINE
call mo_bielec_integrals_index(i,j,k,l,buffer_i(n_integrals))
call mo_two_e_integrals_index(i,j,k,l,buffer_i(n_integrals))
if (n_integrals == size_buffer) then
call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
real(mo_integrals_threshold,integral_kind))
@ -434,7 +434,7 @@ subroutine add_integrals_to_map(mask_ijkl)
endif
enddo
!$OMP END DO NOWAIT
deallocate (bielec_tmp_1,bielec_tmp_2,bielec_tmp_3)
deallocate (two_e_tmp_1,two_e_tmp_2,two_e_tmp_3)
integer :: index_needed
@ -478,12 +478,12 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
integer, allocatable :: list_ijkl(:,:)
integer :: n_i, n_j, n_k
integer :: m
integer, allocatable :: bielec_tmp_0_idx(:)
real(integral_kind), allocatable :: bielec_tmp_0(:,:)
double precision, allocatable :: bielec_tmp_1(:)
double precision, allocatable :: bielec_tmp_2(:,:)
double precision, allocatable :: bielec_tmp_3(:,:,:)
!DIR$ ATTRIBUTES ALIGN : 64 :: bielec_tmp_1, bielec_tmp_2, bielec_tmp_3
integer, allocatable :: two_e_tmp_0_idx(:)
real(integral_kind), allocatable :: two_e_tmp_0(:,:)
double precision, allocatable :: two_e_tmp_1(:)
double precision, allocatable :: two_e_tmp_2(:,:)
double precision, allocatable :: two_e_tmp_3(:,:,:)
!DIR$ ATTRIBUTES ALIGN : 64 :: two_e_tmp_1, two_e_tmp_2, two_e_tmp_3
integer :: n_integrals
integer :: size_buffer
@ -495,7 +495,7 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
integer :: i2,i3,i4
double precision,parameter :: thr_coef = 1.d-10
PROVIDE ao_bielec_integrals_in_map mo_coef
PROVIDE ao_two_e_integrals_in_map mo_coef
!Get list of MOs for i,j,k and l
!-------------------------------
@ -548,7 +548,7 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
double precision :: accu_bis
accu_bis = 0.d0
!$OMP PARALLEL PRIVATE(m,l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, &
!$OMP bielec_tmp_0_idx, bielec_tmp_0, bielec_tmp_1,bielec_tmp_2,bielec_tmp_3,&
!$OMP two_e_tmp_0_idx, two_e_tmp_0, two_e_tmp_1,two_e_tmp_2,two_e_tmp_3,&
!$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, &
!$OMP wall_0,thread_num,accu_bis) &
!$OMP DEFAULT(NONE) &
@ -559,11 +559,11 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
!$OMP mo_coef,mo_integrals_threshold,mo_integrals_map)
n_integrals = 0
wall_0 = wall_1
allocate(bielec_tmp_3(mo_num, n_j, n_k), &
bielec_tmp_1(mo_num), &
bielec_tmp_0(ao_num,ao_num), &
bielec_tmp_0_idx(ao_num), &
bielec_tmp_2(mo_num, n_j), &
allocate(two_e_tmp_3(mo_num, n_j, n_k), &
two_e_tmp_1(mo_num), &
two_e_tmp_0(ao_num,ao_num), &
two_e_tmp_0_idx(ao_num), &
two_e_tmp_2(mo_num, n_j), &
buffer_i(size_buffer), &
buffer_value(size_buffer) )
@ -571,55 +571,55 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
!$ thread_num = omp_get_thread_num()
!$OMP DO SCHEDULE(guided)
do l1 = 1,ao_num
bielec_tmp_3 = 0.d0
two_e_tmp_3 = 0.d0
do k1 = 1,ao_num
bielec_tmp_2 = 0.d0
two_e_tmp_2 = 0.d0
do j1 = 1,ao_num
call get_ao_bielec_integrals(j1,k1,l1,ao_num,bielec_tmp_0(1,j1))
call get_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1))
enddo
do j1 = 1,ao_num
kmax = 0
do i1 = 1,ao_num
c = bielec_tmp_0(i1,j1)
c = two_e_tmp_0(i1,j1)
if (c == 0.d0) then
cycle
endif
kmax += 1
bielec_tmp_0(kmax,j1) = c
bielec_tmp_0_idx(kmax) = i1
two_e_tmp_0(kmax,j1) = c
two_e_tmp_0_idx(kmax) = i1
enddo
if (kmax==0) then
cycle
endif
bielec_tmp_1 = 0.d0
two_e_tmp_1 = 0.d0
ii1=1
do ii1 = 1,kmax-4,4
i1 = bielec_tmp_0_idx(ii1)
i2 = bielec_tmp_0_idx(ii1+1)
i3 = bielec_tmp_0_idx(ii1+2)
i4 = bielec_tmp_0_idx(ii1+3)
i1 = two_e_tmp_0_idx(ii1)
i2 = two_e_tmp_0_idx(ii1+1)
i3 = two_e_tmp_0_idx(ii1+2)
i4 = two_e_tmp_0_idx(ii1+3)
do i = list_ijkl(1,1), list_ijkl(n_i,1)
bielec_tmp_1(i) = bielec_tmp_1(i) + &
mo_coef_transp(i,i1) * bielec_tmp_0(ii1,j1) + &
mo_coef_transp(i,i2) * bielec_tmp_0(ii1+1,j1) + &
mo_coef_transp(i,i3) * bielec_tmp_0(ii1+2,j1) + &
mo_coef_transp(i,i4) * bielec_tmp_0(ii1+3,j1)
two_e_tmp_1(i) = two_e_tmp_1(i) + &
mo_coef_transp(i,i1) * two_e_tmp_0(ii1,j1) + &
mo_coef_transp(i,i2) * two_e_tmp_0(ii1+1,j1) + &
mo_coef_transp(i,i3) * two_e_tmp_0(ii1+2,j1) + &
mo_coef_transp(i,i4) * two_e_tmp_0(ii1+3,j1)
enddo ! i
enddo ! ii1
i2 = ii1
do ii1 = i2,kmax
i1 = bielec_tmp_0_idx(ii1)
i1 = two_e_tmp_0_idx(ii1)
do i = list_ijkl(1,1), list_ijkl(n_i,1)
bielec_tmp_1(i) = bielec_tmp_1(i) + mo_coef_transp(i,i1) * bielec_tmp_0(ii1,j1)
two_e_tmp_1(i) = two_e_tmp_1(i) + mo_coef_transp(i,i1) * two_e_tmp_0(ii1,j1)
enddo ! i
enddo ! ii1
c = 0.d0
do i = list_ijkl(1,1), list_ijkl(n_i,1)
c = max(c,abs(bielec_tmp_1(i)))
c = max(c,abs(two_e_tmp_1(i)))
if (c>mo_integrals_threshold) exit
enddo
if ( c < mo_integrals_threshold ) then
@ -633,11 +633,11 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
cycle
endif
do i = list_ijkl(1,1), list_ijkl(n_i,1)
bielec_tmp_2(i,j0) = bielec_tmp_2(i,j0) + c * bielec_tmp_1(i)
two_e_tmp_2(i,j0) = two_e_tmp_2(i,j0) + c * two_e_tmp_1(i)
enddo ! i
enddo ! j
enddo !j1
if ( maxval(abs(bielec_tmp_2)) < mo_integrals_threshold ) then
if ( maxval(abs(two_e_tmp_2)) < mo_integrals_threshold ) then
cycle
endif
@ -652,7 +652,7 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
do j0 = 1, n_j
j = list_ijkl(j0,2)
do i = list_ijkl(1,1), k
bielec_tmp_3(i,j0,k0) = bielec_tmp_3(i,j0,k0) + c* bielec_tmp_2(i,j0)
two_e_tmp_3(i,j0,k0) = two_e_tmp_3(i,j0,k0) + c* two_e_tmp_2(i,j0)
enddo!i
enddo !j
@ -670,7 +670,7 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
do k0 = 1, n_k
k = list_ijkl(k0,3)
i1 = shiftr((k*k-k),1)
bielec_tmp_1 = 0.d0
two_e_tmp_1 = 0.d0
j0 = l0
j = list_ijkl(j0,2)
do i0 = 1, n_i
@ -678,7 +678,7 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
if (i>k) then
exit
endif
bielec_tmp_1(i) = c*bielec_tmp_3(i,j0,k0)
two_e_tmp_1(i) = c*two_e_tmp_3(i,j0,k0)
enddo
do i0 = 1, n_i
@ -686,16 +686,16 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
if (i>k) then !min(k,j1-i1)
exit
endif
if (abs(bielec_tmp_1(i)) < mo_integrals_threshold) then
if (abs(two_e_tmp_1(i)) < mo_integrals_threshold) then
cycle
endif
n_integrals += 1
buffer_value(n_integrals) = bielec_tmp_1(i)
buffer_value(n_integrals) = two_e_tmp_1(i)
if(i==k .and. j==l .and. i.ne.j)then
buffer_value(n_integrals) = buffer_value(n_integrals) *0.5d0
endif
!DIR$ FORCEINLINE
call mo_bielec_integrals_index(i,j,k,l,buffer_i(n_integrals))
call mo_two_e_integrals_index(i,j,k,l,buffer_i(n_integrals))
if (n_integrals == size_buffer) then
call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
real(mo_integrals_threshold,integral_kind))
@ -714,7 +714,7 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
do k0 = 1, n_k
k = list_ijkl(k0,3)
i1 = shiftr((k*k-k),1)
bielec_tmp_1 = 0.d0
two_e_tmp_1 = 0.d0
j0 = k0
j = list_ijkl(k0,2)
i0 = l0
@ -722,12 +722,12 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
if (k==l) then
cycle
endif
bielec_tmp_1(i) = c*bielec_tmp_3(i,j0,k0)
two_e_tmp_1(i) = c*two_e_tmp_3(i,j0,k0)
n_integrals += 1
buffer_value(n_integrals) = bielec_tmp_1(i)
buffer_value(n_integrals) = two_e_tmp_1(i)
!DIR$ FORCEINLINE
call mo_bielec_integrals_index(i,j,k,l,buffer_i(n_integrals))
call mo_two_e_integrals_index(i,j,k,l,buffer_i(n_integrals))
if (n_integrals == size_buffer) then
call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
real(mo_integrals_threshold,integral_kind))
@ -746,7 +746,7 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
endif
enddo
!$OMP END DO NOWAIT
deallocate (bielec_tmp_1,bielec_tmp_2,bielec_tmp_3)
deallocate (two_e_tmp_1,two_e_tmp_2,two_e_tmp_3)
integer :: index_needed
@ -789,12 +789,12 @@ subroutine add_integrals_to_map_no_exit_34(mask_ijkl)
integer, allocatable :: list_ijkl(:,:)
integer :: n_i, n_j, n_k, n_l
integer, allocatable :: bielec_tmp_0_idx(:)
real(integral_kind), allocatable :: bielec_tmp_0(:,:)
double precision, allocatable :: bielec_tmp_1(:)
double precision, allocatable :: bielec_tmp_2(:,:)
double precision, allocatable :: bielec_tmp_3(:,:,:)
!DIR$ ATTRIBUTES ALIGN : 64 :: bielec_tmp_1, bielec_tmp_2, bielec_tmp_3
integer, allocatable :: two_e_tmp_0_idx(:)
real(integral_kind), allocatable :: two_e_tmp_0(:,:)
double precision, allocatable :: two_e_tmp_1(:)
double precision, allocatable :: two_e_tmp_2(:,:)
double precision, allocatable :: two_e_tmp_3(:,:,:)
!DIR$ ATTRIBUTES ALIGN : 64 :: two_e_tmp_1, two_e_tmp_2, two_e_tmp_3
integer :: n_integrals
integer :: size_buffer
@ -806,7 +806,7 @@ subroutine add_integrals_to_map_no_exit_34(mask_ijkl)
integer :: i2,i3,i4
double precision,parameter :: thr_coef = 1.d-10
PROVIDE ao_bielec_integrals_in_map mo_coef
PROVIDE ao_two_e_integrals_in_map mo_coef
!Get list of MOs for i,j,k and l
!-------------------------------
@ -826,7 +826,7 @@ subroutine add_integrals_to_map_no_exit_34(mask_ijkl)
call cpu_time(cpu_1)
!$OMP PARALLEL PRIVATE(l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, &
!$OMP bielec_tmp_0_idx, bielec_tmp_0, bielec_tmp_1,bielec_tmp_2,bielec_tmp_3,&
!$OMP two_e_tmp_0_idx, two_e_tmp_0, two_e_tmp_1,two_e_tmp_2,two_e_tmp_3,&
!$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, &
!$OMP wall_0,thread_num) &
!$OMP DEFAULT(NONE) &
@ -837,11 +837,11 @@ subroutine add_integrals_to_map_no_exit_34(mask_ijkl)
!$OMP mo_coef,mo_integrals_threshold,mo_integrals_map)
n_integrals = 0
wall_0 = wall_1
allocate(bielec_tmp_3(mo_num, n_j, n_k), &
bielec_tmp_1(mo_num), &
bielec_tmp_0(ao_num,ao_num), &
bielec_tmp_0_idx(ao_num), &
bielec_tmp_2(mo_num, n_j), &
allocate(two_e_tmp_3(mo_num, n_j, n_k), &
two_e_tmp_1(mo_num), &
two_e_tmp_0(ao_num,ao_num), &
two_e_tmp_0_idx(ao_num), &
two_e_tmp_2(mo_num, n_j), &
buffer_i(size_buffer), &
buffer_value(size_buffer) )
@ -854,56 +854,56 @@ subroutine add_integrals_to_map_no_exit_34(mask_ijkl)
! cycle
! endif
!IRP_ENDIF
bielec_tmp_3 = 0.d0
two_e_tmp_3 = 0.d0
do k1 = 1,ao_num
bielec_tmp_2 = 0.d0
two_e_tmp_2 = 0.d0
do j1 = 1,ao_num
call get_ao_bielec_integrals(j1,k1,l1,ao_num,bielec_tmp_0(1,j1))
! call compute_ao_bielec_integrals(j1,k1,l1,ao_num,bielec_tmp_0(1,j1))
call get_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1))
! call compute_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1))
enddo
do j1 = 1,ao_num
kmax = 0
do i1 = 1,ao_num
c = bielec_tmp_0(i1,j1)
c = two_e_tmp_0(i1,j1)
if (c == 0.d0) then
cycle
endif
kmax += 1
bielec_tmp_0(kmax,j1) = c
bielec_tmp_0_idx(kmax) = i1
two_e_tmp_0(kmax,j1) = c
two_e_tmp_0_idx(kmax) = i1
enddo
if (kmax==0) then
cycle
endif
bielec_tmp_1 = 0.d0
two_e_tmp_1 = 0.d0
ii1=1
do ii1 = 1,kmax-4,4
i1 = bielec_tmp_0_idx(ii1)
i2 = bielec_tmp_0_idx(ii1+1)
i3 = bielec_tmp_0_idx(ii1+2)
i4 = bielec_tmp_0_idx(ii1+3)
i1 = two_e_tmp_0_idx(ii1)
i2 = two_e_tmp_0_idx(ii1+1)
i3 = two_e_tmp_0_idx(ii1+2)
i4 = two_e_tmp_0_idx(ii1+3)
do i = list_ijkl(1,1), list_ijkl(n_i,1)
bielec_tmp_1(i) = bielec_tmp_1(i) + &
mo_coef_transp(i,i1) * bielec_tmp_0(ii1,j1) + &
mo_coef_transp(i,i2) * bielec_tmp_0(ii1+1,j1) + &
mo_coef_transp(i,i3) * bielec_tmp_0(ii1+2,j1) + &
mo_coef_transp(i,i4) * bielec_tmp_0(ii1+3,j1)
two_e_tmp_1(i) = two_e_tmp_1(i) + &
mo_coef_transp(i,i1) * two_e_tmp_0(ii1,j1) + &
mo_coef_transp(i,i2) * two_e_tmp_0(ii1+1,j1) + &
mo_coef_transp(i,i3) * two_e_tmp_0(ii1+2,j1) + &
mo_coef_transp(i,i4) * two_e_tmp_0(ii1+3,j1)
enddo ! i
enddo ! ii1
i2 = ii1
do ii1 = i2,kmax
i1 = bielec_tmp_0_idx(ii1)
i1 = two_e_tmp_0_idx(ii1)
do i = list_ijkl(1,1), list_ijkl(n_i,1)
bielec_tmp_1(i) = bielec_tmp_1(i) + mo_coef_transp(i,i1) * bielec_tmp_0(ii1,j1)
two_e_tmp_1(i) = two_e_tmp_1(i) + mo_coef_transp(i,i1) * two_e_tmp_0(ii1,j1)
enddo ! i
enddo ! ii1
c = 0.d0
do i = list_ijkl(1,1), list_ijkl(n_i,1)
c = max(c,abs(bielec_tmp_1(i)))
c = max(c,abs(two_e_tmp_1(i)))
if (c>mo_integrals_threshold) exit
enddo
if ( c < mo_integrals_threshold ) then
@ -917,11 +917,11 @@ subroutine add_integrals_to_map_no_exit_34(mask_ijkl)
cycle
endif
do i = list_ijkl(1,1), list_ijkl(n_i,1)
bielec_tmp_2(i,j0) = bielec_tmp_2(i,j0) + c * bielec_tmp_1(i)
two_e_tmp_2(i,j0) = two_e_tmp_2(i,j0) + c * two_e_tmp_1(i)
enddo ! i
enddo ! j
enddo !j1
if ( maxval(abs(bielec_tmp_2)) < mo_integrals_threshold ) then
if ( maxval(abs(two_e_tmp_2)) < mo_integrals_threshold ) then
cycle
endif
@ -936,7 +936,7 @@ subroutine add_integrals_to_map_no_exit_34(mask_ijkl)
do j0 = 1, n_j
j = list_ijkl(j0,2)
do i = list_ijkl(1,1), k
bielec_tmp_3(i,j0,k0) = bielec_tmp_3(i,j0,k0) + c* bielec_tmp_2(i,j0)
two_e_tmp_3(i,j0,k0) = two_e_tmp_3(i,j0,k0) + c* two_e_tmp_2(i,j0)
enddo!i
enddo !j
@ -961,13 +961,13 @@ subroutine add_integrals_to_map_no_exit_34(mask_ijkl)
do k0 = 1, n_k
k = list_ijkl(k0,3)
i1 = shiftr((k*k-k),1)
bielec_tmp_1 = 0.d0
two_e_tmp_1 = 0.d0
do i0 = 1, n_i
i = list_ijkl(i0,1)
if (i>k) then
exit
endif
bielec_tmp_1(i) = c*bielec_tmp_3(i,j0,k0)
two_e_tmp_1(i) = c*two_e_tmp_3(i,j0,k0)
enddo
do i0 = 1, n_i
@ -976,13 +976,13 @@ subroutine add_integrals_to_map_no_exit_34(mask_ijkl)
exit
endif
if (abs(bielec_tmp_1(i)) < mo_integrals_threshold) then
if (abs(two_e_tmp_1(i)) < mo_integrals_threshold) then
cycle
endif
n_integrals += 1
buffer_value(n_integrals) = bielec_tmp_1(i)
buffer_value(n_integrals) = two_e_tmp_1(i)
!DIR$ FORCEINLINE
call mo_bielec_integrals_index(i,j,k,l,buffer_i(n_integrals))
call mo_two_e_integrals_index(i,j,k,l,buffer_i(n_integrals))
if (n_integrals == size_buffer) then
call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
real(mo_integrals_threshold,integral_kind))
@ -1003,7 +1003,7 @@ subroutine add_integrals_to_map_no_exit_34(mask_ijkl)
endif
enddo
!$OMP END DO NOWAIT
deallocate (bielec_tmp_1,bielec_tmp_2,bielec_tmp_3)
deallocate (two_e_tmp_1,two_e_tmp_2,two_e_tmp_3)
call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
real(mo_integrals_threshold,integral_kind))
@ -1034,14 +1034,14 @@ end
BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_from_ao, (mo_num,mo_num) ]
&BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_exchange_from_ao, (mo_num,mo_num) ]
&BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_anti_from_ao, (mo_num,mo_num) ]
BEGIN_PROVIDER [ double precision, mo_two_e_integral_jj_from_ao, (mo_num,mo_num) ]
&BEGIN_PROVIDER [ double precision, mo_two_e_integrals_jj_exchange_from_ao, (mo_num,mo_num) ]
&BEGIN_PROVIDER [ double precision, mo_two_e_integrals_jj_anti_from_ao, (mo_num,mo_num) ]
implicit none
BEGIN_DOC
! mo_bielec_integral_jj_from_ao(i,j) = J_ij
! mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
! mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
! mo_two_e_integral_jj_from_ao(i,j) = J_ij
! mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij
! mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij
END_DOC
integer :: i,j,p,q,r,s
@ -1054,11 +1054,11 @@ end
double precision, allocatable :: iqrs(:,:), iqsr(:,:), iqis(:), iqri(:)
if (.not.do_direct_integrals) then
PROVIDE ao_bielec_integrals_in_map mo_coef
PROVIDE ao_two_e_integrals_in_map mo_coef
endif
mo_bielec_integral_jj_from_ao = 0.d0
mo_bielec_integral_jj_exchange_from_ao = 0.d0
mo_two_e_integral_jj_from_ao = 0.d0
mo_two_e_integrals_jj_exchange_from_ao = 0.d0
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: iqrs, iqsr
@ -1068,7 +1068,7 @@ end
!$OMP iqrs, iqsr,iqri,iqis) &
!$OMP SHARED(mo_num,mo_coef_transp,ao_num, &
!$OMP ao_integrals_threshold,do_direct_integrals) &
!$OMP REDUCTION(+:mo_bielec_integral_jj_from_ao,mo_bielec_integral_jj_exchange_from_ao)
!$OMP REDUCTION(+:mo_two_e_integral_jj_from_ao,mo_two_e_integrals_jj_exchange_from_ao)
allocate( int_value(ao_num), int_idx(ao_num), &
iqrs(mo_num,ao_num), iqis(mo_num), iqri(mo_num), &
@ -1086,9 +1086,9 @@ end
enddo
if (do_direct_integrals) then
double precision :: ao_bielec_integral
double precision :: ao_two_e_integral
do r=1,ao_num
call compute_ao_bielec_integrals(q,r,s,ao_num,int_value)
call compute_ao_two_e_integrals(q,r,s,ao_num,int_value)
do p=1,ao_num
integral = int_value(p)
if (abs(integral) > ao_integrals_threshold) then
@ -1097,7 +1097,7 @@ end
enddo
endif
enddo
call compute_ao_bielec_integrals(q,s,r,ao_num,int_value)
call compute_ao_two_e_integrals(q,s,r,ao_num,int_value)
do p=1,ao_num
integral = int_value(p)
if (abs(integral) > ao_integrals_threshold) then
@ -1111,7 +1111,7 @@ end
else
do r=1,ao_num
call get_ao_bielec_integrals_non_zero(q,r,s,ao_num,int_value,int_idx,n)
call get_ao_two_e_integrals_non_zero(q,r,s,ao_num,int_value,int_idx,n)
do pp=1,n
p = int_idx(pp)
integral = int_value(pp)
@ -1121,7 +1121,7 @@ end
enddo
endif
enddo
call get_ao_bielec_integrals_non_zero(q,s,r,ao_num,int_value,int_idx,n)
call get_ao_two_e_integrals_non_zero(q,s,r,ao_num,int_value,int_idx,n)
do pp=1,n
p = int_idx(pp)
integral = int_value(pp)
@ -1144,8 +1144,8 @@ end
do i=1,mo_num
do j=1,mo_num
c = mo_coef_transp(j,q)*mo_coef_transp(j,s)
mo_bielec_integral_jj_from_ao(j,i) += c * iqis(i)
mo_bielec_integral_jj_exchange_from_ao(j,i) += c * iqri(i)
mo_two_e_integral_jj_from_ao(j,i) += c * iqis(i)
mo_two_e_integrals_jj_exchange_from_ao(j,i) += c * iqri(i)
enddo
enddo
@ -1155,19 +1155,19 @@ end
deallocate(iqrs,iqsr,int_value,int_idx)
!$OMP END PARALLEL
mo_bielec_integral_jj_anti_from_ao = mo_bielec_integral_jj_from_ao - mo_bielec_integral_jj_exchange_from_ao
mo_two_e_integrals_jj_anti_from_ao = mo_two_e_integral_jj_from_ao - mo_two_e_integrals_jj_exchange_from_ao
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_bielec_integral_vv_from_ao, (mo_num,mo_num) ]
&BEGIN_PROVIDER [ double precision, mo_bielec_integral_vv_exchange_from_ao, (mo_num,mo_num) ]
&BEGIN_PROVIDER [ double precision, mo_bielec_integral_vv_anti_from_ao, (mo_num,mo_num) ]
BEGIN_PROVIDER [ double precision, mo_two_e_integrals_vv_from_ao, (mo_num,mo_num) ]
&BEGIN_PROVIDER [ double precision, mo_two_e_integrals_vv_exchange_from_ao, (mo_num,mo_num) ]
&BEGIN_PROVIDER [ double precision, mo_two_e_integrals_vv_anti_from_ao, (mo_num,mo_num) ]
implicit none
BEGIN_DOC
! mo_bielec_integral_vv_from_ao(i,j) = J_ij
! mo_bielec_integral_vv_exchange_from_ao(i,j) = J_ij
! mo_bielec_integral_vv_anti_from_ao(i,j) = J_ij - K_ij
! mo_two_e_integrals_vv_from_ao(i,j) = J_ij
! mo_two_e_integrals_vv_exchange_from_ao(i,j) = J_ij
! mo_two_e_integrals_vv_anti_from_ao(i,j) = J_ij - K_ij
! but only for the virtual orbitals
END_DOC
@ -1182,11 +1182,11 @@ END_PROVIDER
double precision, allocatable :: iqrs(:,:), iqsr(:,:), iqis(:), iqri(:)
if (.not.do_direct_integrals) then
PROVIDE ao_bielec_integrals_in_map mo_coef
PROVIDE ao_two_e_integrals_in_map mo_coef
endif
mo_bielec_integral_vv_from_ao = 0.d0
mo_bielec_integral_vv_exchange_from_ao = 0.d0
mo_two_e_integrals_vv_from_ao = 0.d0
mo_two_e_integrals_vv_exchange_from_ao = 0.d0
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: iqrs, iqsr
@ -1196,7 +1196,7 @@ END_PROVIDER
!$OMP iqrs, iqsr,iqri,iqis) &
!$OMP SHARED(n_virt_orb,mo_num,list_virt,mo_coef_transp,ao_num, &
!$OMP ao_integrals_threshold,do_direct_integrals) &
!$OMP REDUCTION(+:mo_bielec_integral_vv_from_ao,mo_bielec_integral_vv_exchange_from_ao)
!$OMP REDUCTION(+:mo_two_e_integrals_vv_from_ao,mo_two_e_integrals_vv_exchange_from_ao)
allocate( int_value(ao_num), int_idx(ao_num), &
iqrs(mo_num,ao_num), iqis(mo_num), iqri(mo_num),&
@ -1215,9 +1215,9 @@ END_PROVIDER
enddo
if (do_direct_integrals) then
double precision :: ao_bielec_integral
double precision :: ao_two_e_integral
do r=1,ao_num
call compute_ao_bielec_integrals(q,r,s,ao_num,int_value)
call compute_ao_two_e_integrals(q,r,s,ao_num,int_value)
do p=1,ao_num
integral = int_value(p)
if (abs(integral) > ao_integrals_threshold) then
@ -1227,7 +1227,7 @@ END_PROVIDER
enddo
endif
enddo
call compute_ao_bielec_integrals(q,s,r,ao_num,int_value)
call compute_ao_two_e_integrals(q,s,r,ao_num,int_value)
do p=1,ao_num
integral = int_value(p)
if (abs(integral) > ao_integrals_threshold) then
@ -1242,7 +1242,7 @@ END_PROVIDER
else
do r=1,ao_num
call get_ao_bielec_integrals_non_zero(q,r,s,ao_num,int_value,int_idx,n)
call get_ao_two_e_integrals_non_zero(q,r,s,ao_num,int_value,int_idx,n)
do pp=1,n
p = int_idx(pp)
integral = int_value(pp)
@ -1253,7 +1253,7 @@ END_PROVIDER
enddo
endif
enddo
call get_ao_bielec_integrals_non_zero(q,s,r,ao_num,int_value,int_idx,n)
call get_ao_two_e_integrals_non_zero(q,s,r,ao_num,int_value,int_idx,n)
do pp=1,n
p = int_idx(pp)
integral = int_value(pp)
@ -1280,8 +1280,8 @@ END_PROVIDER
do j0=1,n_virt_orb
j = list_virt(j0)
c = mo_coef_transp(j,q)*mo_coef_transp(j,s)
mo_bielec_integral_vv_from_ao(j,i) += c * iqis(i)
mo_bielec_integral_vv_exchange_from_ao(j,i) += c * iqri(i)
mo_two_e_integrals_vv_from_ao(j,i) += c * iqis(i)
mo_two_e_integrals_vv_exchange_from_ao(j,i) += c * iqri(i)
enddo
enddo
@ -1291,11 +1291,11 @@ END_PROVIDER
deallocate(iqrs,iqsr,int_value,int_idx)
!$OMP END PARALLEL
mo_bielec_integral_vv_anti_from_ao = mo_bielec_integral_vv_from_ao - mo_bielec_integral_vv_exchange_from_ao
mo_two_e_integrals_vv_anti_from_ao = mo_two_e_integrals_vv_from_ao - mo_two_e_integrals_vv_exchange_from_ao
! print*, '**********'
! do i0 =1, n_virt_orb
! i = list_virt(i0)
! print*, mo_bielec_integral_vv_from_ao(i,i)
! print*, mo_two_e_integrals_vv_from_ao(i,i)
! enddo
! print*, '**********'
@ -1303,28 +1303,28 @@ END_PROVIDER
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj, (mo_num,mo_num) ]
&BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_exchange, (mo_num,mo_num) ]
&BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_anti, (mo_num,mo_num) ]
BEGIN_PROVIDER [ double precision, mo_two_e_integrals_jj, (mo_num,mo_num) ]
&BEGIN_PROVIDER [ double precision, mo_two_e_integrals_jj_exchange, (mo_num,mo_num) ]
&BEGIN_PROVIDER [ double precision, mo_two_e_integrals_jj_anti, (mo_num,mo_num) ]
implicit none
BEGIN_DOC
! 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_two_e_integrals_jj(i,j) = J_ij
! mo_two_e_integrals_jj_exchange(i,j) = K_ij
! mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij
END_DOC
integer :: i,j
double precision :: get_mo_bielec_integral
double precision :: get_two_e_integral
PROVIDE mo_bielec_integrals_in_map
mo_bielec_integral_jj = 0.d0
mo_bielec_integral_jj_exchange = 0.d0
PROVIDE mo_two_e_integrals_in_map
mo_two_e_integrals_jj = 0.d0
mo_two_e_integrals_jj_exchange = 0.d0
do j=1,mo_num
do i=1,mo_num
mo_bielec_integral_jj(i,j) = get_mo_bielec_integral(i,j,i,j,mo_integrals_map)
mo_bielec_integral_jj_exchange(i,j) = get_mo_bielec_integral(i,j,j,i,mo_integrals_map)
mo_bielec_integral_jj_anti(i,j) = mo_bielec_integral_jj(i,j) - mo_bielec_integral_jj_exchange(i,j)
mo_two_e_integrals_jj(i,j) = get_two_e_integral(i,j,i,j,mo_integrals_map)
mo_two_e_integrals_jj_exchange(i,j) = get_two_e_integral(i,j,j,i,mo_integrals_map)
mo_two_e_integrals_jj_anti(i,j) = mo_two_e_integrals_jj(i,j) - mo_two_e_integrals_jj_exchange(i,j)
enddo
enddo
@ -1337,7 +1337,7 @@ subroutine clear_mo_map
! Frees the memory of the MO map
END_DOC
call map_deinit(mo_integrals_map)
FREE mo_integrals_map mo_bielec_integral_jj mo_bielec_integral_jj_anti
FREE mo_bielec_integral_jj_exchange mo_bielec_integrals_in_map
FREE mo_integrals_map mo_two_e_integrals_jj mo_two_e_integrals_jj_anti
FREE mo_two_e_integrals_jj_exchange mo_two_e_integrals_in_map
end

4
src/perturbation/pert_single.irp.f
View File

@ -47,7 +47,7 @@ subroutine pt2_h_core(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minili
endif
integer :: h1,p1,h2,p2,s1,s2
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
c_pert = phase * mo_mono_elec_integrals(h1,p1)
e_2_pert = -dabs(mo_mono_elec_integrals(h1,p1)+1.d0)
c_pert = phase * mo_one_e_integrals(h1,p1)
e_2_pert = -dabs(mo_one_e_integrals(h1,p1)+1.d0)
end

2
src/scf_utils/huckel.irp.f
View File

@ -17,7 +17,7 @@ subroutine huckel_guess
do i=1,ao_num
A(i,j) = c * ao_overlap(i,j) * (ao_one_e_integrals_diag(i) + ao_one_e_integrals_diag(j))
enddo
A(j,j) = ao_one_e_integrals_diag(j) + ao_bi_elec_integral_alpha(j,j)
A(j,j) = ao_one_e_integrals_diag(j) + ao_two_e_integral_alpha(j,j)
enddo
Fock_matrix_ao_alpha(1:ao_num,1:ao_num) = A(1:ao_num,1:ao_num)

2
src/slave/slave_cipsi.irp.f
View File

@ -14,7 +14,7 @@ program slave
end
subroutine provide_everything
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context N_states_diag
PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context N_states_diag
PROVIDE pt2_e0_denominator mo_num N_int ci_energy mpi_master zmq_state zmq_context
PROVIDE psi_det psi_coef threshold_generators state_average_weight
PROVIDE N_det_selectors pt2_stoch_istate N_det

6
src/slave/slave_eri.irp.f
View File

@ -20,8 +20,8 @@ program qp_ao_ints
zmq_state = 'ao_integrals'
! Provide everything needed
double precision :: integral, ao_bielec_integral
integral = ao_bielec_integral(1,1,1,1)
double precision :: integral, ao_two_e_integral
integral = ao_two_e_integral(1,1,1,1)
do
call wait_for_state('ao_integrals',zmq_state)
@ -31,7 +31,7 @@ program qp_ao_ints
!$OMP PARALLEL DEFAULT(PRIVATE) PRIVATE(i)
i = omp_get_thread_num()
call ao_bielec_integrals_in_map_slave_tcp(i)
call ao_two_e_integrals_in_map_slave_tcp(i)
!$OMP END PARALLEL
IRP_IF MPI
call MPI_BARRIER(MPI_COMM_WORLD, ierr)

8
src/tools/fcidump.irp.f
View File

@ -26,9 +26,9 @@ program fcidump
integer(key_kind), allocatable :: keys(:)
double precision, allocatable :: values(:)
integer(cache_map_size_kind) :: n_elements, n_elements_max
PROVIDE mo_bielec_integrals_in_map
PROVIDE mo_two_e_integrals_in_map
double precision :: get_mo_bielec_integral, integral
double precision :: get_two_e_integral, integral
do l=1,n_act_orb
l1 = list_act(l)
@ -39,7 +39,7 @@ program fcidump
do i=k,n_act_orb
i1 = list_act(i)
if (i1>=j1) then
integral = get_mo_bielec_integral(i1,j1,k1,l1,mo_integrals_map)
integral = get_two_e_integral(i1,j1,k1,l1,mo_integrals_map)
if (dabs(integral) > mo_integrals_threshold) then
write(i_unit_output,*) integral, i,k,j,l
endif
@ -53,7 +53,7 @@ program fcidump
j1 = list_act(j)
do i=j,n_act_orb
i1 = list_act(i)
integral = mo_mono_elec_integrals(i1,j1) + core_fock_operator(i1,j1)
integral = mo_one_e_integrals(i1,j1) + core_fock_operator(i1,j1)
if (dabs(integral) > mo_integrals_threshold) then
write(i_unit_output,*) integral, i,j,0,0
endif

2
src/tools/four_idx_transform.irp.f
View File

@ -7,6 +7,6 @@ program four_idx_transform
io_mo_two_e_integrals = 'Write'
SOFT_TOUCH io_mo_two_e_integrals
if (.true.) then
PROVIDE mo_bielec_integrals_in_map
PROVIDE mo_two_e_integrals_in_map
endif
end

2
src/tools/print_wf.irp.f
View File

@ -25,7 +25,7 @@ subroutine routine
integer :: exc(0:2,2,2)
double precision :: phase
integer :: h1,p1,h2,p2,s1,s2
double precision :: get_mo_bielec_integral
double precision :: get_two_e_integral
double precision :: norm_mono_a,norm_mono_b
double precision :: norm_mono_a_2,norm_mono_b_2
double precision :: norm_mono_a_pert_2,norm_mono_b_pert_2

6
src/tools/write_integrals_erf.irp.f
View File

@ -1,7 +1,7 @@
program write_integrals
implicit none
BEGIN_DOC
! Saves the bielec erf integrals into the EZFIO
! Saves the two-electron erf integrals into the EZFIO
END_DOC
io_mo_two_e_integrals = 'None'
touch io_mo_two_e_integrals
@ -13,8 +13,8 @@ end
subroutine routine
implicit none
call save_erf_bi_elec_integrals_ao
call save_erf_bi_elec_integrals_mo
call save_erf_two_e_integrals_ao
call save_erf_two_e_integrals_mo
end