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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-04 07:05:58 +02:00
qp2/plugins/local/tc_scf/fock_3e_bi_ortho_uhf_old.irp.f

491 lines
15 KiB
Fortran

! ---
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs_old, (mo_num, mo_num)]
implicit none
integer :: a, b, i, j
double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
double precision :: ti, tf
double precision, allocatable :: tmp(:,:)
PROVIDE mo_l_coef mo_r_coef
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, I_bij_aij)
!print *, ' PROVIDING fock_3e_uhf_mo_cs_old ...'
!call wall_time(ti)
fock_3e_uhf_mo_cs_old = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (a, b, i, j, I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia, tmp) &
!$OMP SHARED (mo_num, elec_beta_num, fock_3e_uhf_mo_cs_old)
allocate(tmp(mo_num,mo_num))
tmp = 0.d0
!$OMP DO
do a = 1, mo_num
do b = 1, mo_num
do j = 1, elec_beta_num
do i = 1, elec_beta_num
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
tmp(b,a) -= 0.5d0 * ( 4.d0 * I_bij_aij &
+ I_bij_ija &
+ I_bij_jai &
- 2.d0 * I_bij_aji &
- 2.d0 * I_bij_iaj &
- 2.d0 * I_bij_jia )
enddo
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do a = 1, mo_num
do b = 1, mo_num
fock_3e_uhf_mo_cs_old(b,a) += tmp(b,a)
enddo
enddo
!$OMP END CRITICAL
deallocate(tmp)
!$OMP END PARALLEL
!call wall_time(tf)
!print *, ' total Wall time for fock_3e_uhf_mo_cs_old =', tf - ti
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_a_old, (mo_num, mo_num)]
BEGIN_DOC
!
! ALPHA part of the Fock matrix from three-electron terms
!
! WARNING :: non hermitian if bi-ortho MOS used
!
END_DOC
implicit none
integer :: a, b, i, j, o
double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
double precision :: ti, tf
double precision, allocatable :: tmp(:,:)
PROVIDE mo_l_coef mo_r_coef
PROVIDE fock_3e_uhf_mo_cs
!print *, ' Providing fock_3e_uhf_mo_a_old ...'
!call wall_time(ti)
o = elec_beta_num + 1
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, I_bij_aij)
PROVIDE fock_3e_uhf_mo_cs_old
fock_3e_uhf_mo_a_old = fock_3e_uhf_mo_cs_old
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (a, b, i, j, I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia, tmp) &
!$OMP SHARED (mo_num, o, elec_alpha_num, elec_beta_num, fock_3e_uhf_mo_a_old)
allocate(tmp(mo_num,mo_num))
tmp = 0.d0
!$OMP DO
do a = 1, mo_num
do b = 1, mo_num
! ---
do j = o, elec_alpha_num
do i = 1, elec_beta_num
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
tmp(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
+ I_bij_ija &
+ I_bij_jai &
- I_bij_aji &
- I_bij_iaj &
- 2.d0 * I_bij_jia )
enddo
enddo
! ---
do j = 1, elec_beta_num
do i = o, elec_alpha_num
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
tmp(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
+ I_bij_ija &
+ I_bij_jai &
- I_bij_aji &
- 2.d0 * I_bij_iaj &
- I_bij_jia )
enddo
enddo
! ---
do j = o, elec_alpha_num
do i = o, elec_alpha_num
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
tmp(b,a) -= 0.5d0 * ( I_bij_aij &
+ I_bij_ija &
+ I_bij_jai &
- I_bij_aji &
- I_bij_iaj &
- I_bij_jia )
enddo
enddo
! ---
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do a = 1, mo_num
do b = 1, mo_num
fock_3e_uhf_mo_a_old(b,a) += tmp(b,a)
enddo
enddo
!$OMP END CRITICAL
deallocate(tmp)
!$OMP END PARALLEL
!call wall_time(tf)
!print *, ' Wall time for fock_3e_uhf_mo_a_old =', tf - ti
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_b_old, (mo_num, mo_num)]
BEGIN_DOC
!
! BETA part of the Fock matrix from three-electron terms
!
! WARNING :: non hermitian if bi-ortho MOS used
!
END_DOC
implicit none
integer :: a, b, i, j, o
double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
double precision :: ti, tf
double precision, allocatable :: tmp(:,:)
PROVIDE mo_l_coef mo_r_coef
!print *, ' PROVIDING fock_3e_uhf_mo_b_old ...'
!call wall_time(ti)
o = elec_beta_num + 1
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, I_bij_aij)
PROVIDE fock_3e_uhf_mo_cs_old
fock_3e_uhf_mo_b_old = fock_3e_uhf_mo_cs_old
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (a, b, i, j, I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia, tmp) &
!$OMP SHARED (mo_num, o, elec_alpha_num, elec_beta_num, fock_3e_uhf_mo_b_old)
allocate(tmp(mo_num,mo_num))
tmp = 0.d0
!$OMP DO
do a = 1, mo_num
do b = 1, mo_num
! ---
do j = o, elec_alpha_num
do i = 1, elec_beta_num
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
tmp(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
- I_bij_aji &
- I_bij_iaj )
enddo
enddo
! ---
do j = 1, elec_beta_num
do i = o, elec_alpha_num
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
tmp(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
- I_bij_aji &
- I_bij_jia )
enddo
enddo
! ---
do j = o, elec_alpha_num
do i = o, elec_alpha_num
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
tmp(b,a) -= 0.5d0 * ( I_bij_aij &
- I_bij_aji )
enddo
enddo
! ---
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do a = 1, mo_num
do b = 1, mo_num
fock_3e_uhf_mo_b_old(b,a) += tmp(b,a)
enddo
enddo
!$OMP END CRITICAL
deallocate(tmp)
!$OMP END PARALLEL
!call wall_time(tf)
!print *, ' total Wall time for fock_3e_uhf_mo_b_old =', tf - ti
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_3e_uhf_ao_a, (ao_num, ao_num)]
BEGIN_DOC
!
! Equations (B6) and (B7)
!
! g <--> gamma
! d <--> delta
! e <--> eta
! k <--> kappa
!
END_DOC
implicit none
integer :: g, d, e, k, mu, nu
double precision :: dm_ge_a, dm_ge_b, dm_ge
double precision :: dm_dk_a, dm_dk_b, dm_dk
double precision :: i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu
double precision :: ti, tf
double precision, allocatable :: f_tmp(:,:)
!print *, ' PROVIDING fock_3e_uhf_ao_a ...'
!call wall_time(ti)
fock_3e_uhf_ao_a = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (g, e, d, k, mu, nu, dm_ge_a, dm_ge_b, dm_ge, dm_dk_a, dm_dk_b, dm_dk, f_tmp, &
!$OMP i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu) &
!$OMP SHARED (ao_num, TCSCF_bi_ort_dm_ao_alpha, TCSCF_bi_ort_dm_ao_beta, fock_3e_uhf_ao_a)
allocate(f_tmp(ao_num,ao_num))
f_tmp = 0.d0
!$OMP DO
do g = 1, ao_num
do e = 1, ao_num
dm_ge_a = TCSCF_bi_ort_dm_ao_alpha(g,e)
dm_ge_b = TCSCF_bi_ort_dm_ao_beta (g,e)
dm_ge = dm_ge_a + dm_ge_b
do d = 1, ao_num
do k = 1, ao_num
dm_dk_a = TCSCF_bi_ort_dm_ao_alpha(d,k)
dm_dk_b = TCSCF_bi_ort_dm_ao_beta (d,k)
dm_dk = dm_dk_a + dm_dk_b
do mu = 1, ao_num
do nu = 1, ao_num
call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, e, k, i_mugd_nuek)
call give_integrals_3_body_bi_ort_ao(mu, g, d, e, k, nu, i_mugd_eknu)
call give_integrals_3_body_bi_ort_ao(mu, g, d, k, nu, e, i_mugd_knue)
call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, k, e, i_mugd_nuke)
call give_integrals_3_body_bi_ort_ao(mu, g, d, e, nu, k, i_mugd_enuk)
call give_integrals_3_body_bi_ort_ao(mu, g, d, k, e, nu, i_mugd_kenu)
f_tmp(mu,nu) -= 0.5d0 * ( dm_ge * dm_dk * i_mugd_nuek &
+ dm_ge_a * dm_dk_a * i_mugd_eknu &
+ dm_ge_a * dm_dk_a * i_mugd_knue &
- dm_ge_a * dm_dk * i_mugd_enuk &
- dm_ge * dm_dk_a * i_mugd_kenu &
- dm_ge_a * dm_dk_a * i_mugd_nuke &
- dm_ge_b * dm_dk_b * i_mugd_nuke )
enddo
enddo
enddo
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do mu = 1, ao_num
do nu = 1, ao_num
fock_3e_uhf_ao_a(mu,nu) += f_tmp(mu,nu)
enddo
enddo
!$OMP END CRITICAL
deallocate(f_tmp)
!$OMP END PARALLEL
!call wall_time(tf)
!print *, ' total Wall time for fock_3e_uhf_ao_a =', tf - ti
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_3e_uhf_ao_b, (ao_num, ao_num)]
BEGIN_DOC
!
! Equations (B6) and (B7)
!
! g <--> gamma
! d <--> delta
! e <--> eta
! k <--> kappa
!
END_DOC
implicit none
integer :: g, d, e, k, mu, nu
double precision :: dm_ge_a, dm_ge_b, dm_ge
double precision :: dm_dk_a, dm_dk_b, dm_dk
double precision :: i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu
double precision :: ti, tf
double precision, allocatable :: f_tmp(:,:)
!print *, ' PROVIDING fock_3e_uhf_ao_b ...'
!call wall_time(ti)
fock_3e_uhf_ao_b = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (g, e, d, k, mu, nu, dm_ge_a, dm_ge_b, dm_ge, dm_dk_a, dm_dk_b, dm_dk, f_tmp, &
!$OMP i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu) &
!$OMP SHARED (ao_num, TCSCF_bi_ort_dm_ao_alpha, TCSCF_bi_ort_dm_ao_beta, fock_3e_uhf_ao_b)
allocate(f_tmp(ao_num,ao_num))
f_tmp = 0.d0
!$OMP DO
do g = 1, ao_num
do e = 1, ao_num
dm_ge_a = TCSCF_bi_ort_dm_ao_alpha(g,e)
dm_ge_b = TCSCF_bi_ort_dm_ao_beta (g,e)
dm_ge = dm_ge_a + dm_ge_b
do d = 1, ao_num
do k = 1, ao_num
dm_dk_a = TCSCF_bi_ort_dm_ao_alpha(d,k)
dm_dk_b = TCSCF_bi_ort_dm_ao_beta (d,k)
dm_dk = dm_dk_a + dm_dk_b
do mu = 1, ao_num
do nu = 1, ao_num
call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, e, k, i_mugd_nuek)
call give_integrals_3_body_bi_ort_ao(mu, g, d, e, k, nu, i_mugd_eknu)
call give_integrals_3_body_bi_ort_ao(mu, g, d, k, nu, e, i_mugd_knue)
call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, k, e, i_mugd_nuke)
call give_integrals_3_body_bi_ort_ao(mu, g, d, e, nu, k, i_mugd_enuk)
call give_integrals_3_body_bi_ort_ao(mu, g, d, k, e, nu, i_mugd_kenu)
f_tmp(mu,nu) -= 0.5d0 * ( dm_ge * dm_dk * i_mugd_nuek &
+ dm_ge_b * dm_dk_b * i_mugd_eknu &
+ dm_ge_b * dm_dk_b * i_mugd_knue &
- dm_ge_b * dm_dk * i_mugd_enuk &
- dm_ge * dm_dk_b * i_mugd_kenu &
- dm_ge_b * dm_dk_b * i_mugd_nuke &
- dm_ge_a * dm_dk_a * i_mugd_nuke )
enddo
enddo
enddo
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do mu = 1, ao_num
do nu = 1, ao_num
fock_3e_uhf_ao_b(mu,nu) += f_tmp(mu,nu)
enddo
enddo
!$OMP END CRITICAL
deallocate(f_tmp)
!$OMP END PARALLEL
!call wall_time(tf)
!print *, ' total Wall time for fock_3e_uhf_ao_b =', tf - ti
END_PROVIDER
! ---