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NO: L1 & L2 added and tested

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AbdAmmar 2023-09-12 16:52:58 +02:00
parent a88730f10f
commit e288c40d8b
4 changed files with 834 additions and 36 deletions
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54
src/bi_ort_ints/three_body_ints_bi_ort.irp.f
View File

@ -68,6 +68,60 @@ END_PROVIDER
! ---
subroutine give_integrals_3_body_bi_ort_spin( n, sigma_n, l, sigma_l, k, sigma_k &
, m, sigma_m, j, sigma_j, i, sigma_i &
, integral)
BEGIN_DOC
!
! < n l k | -L | m j i > with a BI-ORTHONORMAL SPIN-ORBITALS
!
END_DOC
implicit none
integer, intent(in) :: n, l, k, m, j, i
double precision, intent(in) :: sigma_n, sigma_l, sigma_k, sigma_m, sigma_j, sigma_i
double precision, intent(out) :: integral
integer :: ipoint
double precision :: weight, tmp
logical, external :: is_same_spin
integral = 0.d0
if( is_same_spin(sigma_n, sigma_m) .and. &
is_same_spin(sigma_l, sigma_j) .and. &
is_same_spin(sigma_k, sigma_i) ) then
PROVIDE mo_l_coef mo_r_coef
PROVIDE int2_grad1_u12_bimo_t
do ipoint = 1, n_points_final_grid
tmp = mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i) &
* ( int2_grad1_u12_bimo_t(ipoint,1,n,m) * int2_grad1_u12_bimo_t(ipoint,1,l,j) &
+ int2_grad1_u12_bimo_t(ipoint,2,n,m) * int2_grad1_u12_bimo_t(ipoint,2,l,j) &
+ int2_grad1_u12_bimo_t(ipoint,3,n,m) * int2_grad1_u12_bimo_t(ipoint,3,l,j) )
tmp = tmp + mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,j) &
* ( int2_grad1_u12_bimo_t(ipoint,1,n,m) * int2_grad1_u12_bimo_t(ipoint,1,k,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,n,m) * int2_grad1_u12_bimo_t(ipoint,2,k,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,n,m) * int2_grad1_u12_bimo_t(ipoint,3,k,i) )
tmp = tmp + mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,m) &
* ( int2_grad1_u12_bimo_t(ipoint,1,l,j) * int2_grad1_u12_bimo_t(ipoint,1,k,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,l,j) * int2_grad1_u12_bimo_t(ipoint,2,k,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,l,j) * int2_grad1_u12_bimo_t(ipoint,3,k,i) )
integral = integral + tmp * final_weight_at_r_vector(ipoint)
enddo
endif
return
end subroutine give_integrals_3_body_bi_ort_spin
! ---
subroutine give_integrals_3_body_bi_ort(n, l, k, m, j, i, integral)
BEGIN_DOC

450
src/tc_bi_ortho/no_dressing_naive.irp.f
View File

@ -4,19 +4,26 @@
BEGIN_PROVIDER [double precision, no_0_naive]
implicit none
integer :: ii, jj, kk
integer :: i, j, k
double precision :: sigma_i, sigma_j, sigma_k
double precision :: tmp
double precision :: I_ijk_ijk, I_ijk_kij, I_ijk_jki, I_ijk_jik, I_ijk_kji, I_ijk_ikj
double precision :: t0, t1
logical, external :: is_same_spin
integer :: ii, jj, kk
integer :: i, j, k
double precision :: sigma_i, sigma_j, sigma_k
double precision :: I_ijk_ijk, I_ijk_kij, I_ijk_jki, I_ijk_jik, I_ijk_kji, I_ijk_ikj
double precision :: t0, t1
double precision, allocatable :: tmp(:)
print*, " Providing no_0_naive ..."
call wall_time(t0)
allocate(tmp(elec_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ii, i, sigma_i, jj, j, sigma_j, kk, k, sigma_k, &
!$OMP I_ijk_ijk, I_ijk_kij, I_ijk_jki, I_ijk_jik, &
!$OMP I_ijk_kji, I_ijk_ikj) &
!$OMP SHARED (elec_beta_num, elec_num, tmp)
!$OMP DO
tmp = 0.d0
do ii = 1, elec_num
if(ii .le. elec_beta_num) then
@ -27,6 +34,8 @@ BEGIN_PROVIDER [double precision, no_0_naive]
sigma_i = +1.d0
endif
tmp(ii) = 0.d0
do jj = 1, elec_num
if(jj .le. elec_beta_num) then
@ -72,16 +81,20 @@ BEGIN_PROVIDER [double precision, no_0_naive]
, I_ijk_ikj)
tmp = tmp + I_ijk_ijk + I_ijk_kij + I_ijk_jki - I_ijk_jik - I_ijk_kji - I_ijk_ikj
!tmp = tmp + I_ijk_ijk + 2.d0 * I_ijk_kij - 3.d0 * I_ijk_jik
tmp(ii) = tmp(ii) + I_ijk_ijk + I_ijk_kij + I_ijk_jki - I_ijk_jik - I_ijk_kji - I_ijk_ikj
! = tmp(ii) + I_ijk_ijk + 2.d0 * I_ijk_kij - 3.d0 * I_ijk_jik
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
no_0_naive = -1.d0 * (-tmp) / 6.d0
no_0_naive = -1.d0 * (-sum(tmp)) / 6.d0
deallocate(tmp)
call wall_time(t1)
print*, " Wall time for no_0_naive (sec) = ", (t1 - t0)/60.d0
print*, " Wall time for no_0_naive (min) = ", (t1 - t0)/60.d0
print*, " no_0_naive = ", no_0_naive
@ -89,4 +102,417 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, no_1_naive, (mo_num, mo_num)]
BEGIN_DOC
!
! < p | H(1) | s > is dressed with no_1_naive(p,s)
!
END_DOC
implicit none
integer :: ii, jj
integer :: i, j, p, s
double precision :: sigma_i, sigma_j, sigma_p, sigma_s
double precision :: I_pij_sji, I_pij_sij, I_pij_jis, I_pij_ijs, I_pij_isj, I_pij_jsi
double precision :: t0, t1
print*, " Providing no_1_naive ..."
call wall_time(t0)
! ----
! up-up part
sigma_p = +1.d0
sigma_s = +1.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ii, i, sigma_i, jj, j, sigma_j, &
!$OMP I_pij_sji, I_pij_sij, I_pij_jis, &
!$OMP I_pij_ijs, I_pij_isj, I_pij_jsi ) &
!$OMP SHARED (mo_num, elec_beta_num, elec_num, &
!$OMP sigma_p, sigma_s, no_1_naive)
!$OMP DO COLLAPSE (2)
do s = 1, mo_num
do p = 1, mo_num
no_1_naive(p,s) = 0.d0
do ii = 1, elec_num
if(ii .le. elec_beta_num) then
i = ii
sigma_i = -1.d0
else
i = ii - elec_beta_num
sigma_i = +1.d0
endif
do jj = 1, elec_num
if(jj .le. elec_beta_num) then
j = jj
sigma_j = -1.d0
else
j = jj - elec_beta_num
sigma_j = +1d0
endif
call give_integrals_3_body_bi_ort_spin( p, sigma_p, i, sigma_i, j, sigma_j &
, s, sigma_s, j, sigma_j, i, sigma_i &
, I_pij_sji)
call give_integrals_3_body_bi_ort_spin( p, sigma_p, i, sigma_i, j, sigma_j &
, s, sigma_s, i, sigma_i, j, sigma_j &
, I_pij_sij)
call give_integrals_3_body_bi_ort_spin( p, sigma_p, i, sigma_i, j, sigma_j &
, j, sigma_j, i, sigma_i, s, sigma_s &
, I_pij_jis)
call give_integrals_3_body_bi_ort_spin( p, sigma_p, i, sigma_i, j, sigma_j &
, i, sigma_i, j, sigma_j, s, sigma_s &
, I_pij_ijs)
call give_integrals_3_body_bi_ort_spin( p, sigma_p, i, sigma_i, j, sigma_j &
, i, sigma_i, s, sigma_s, j, sigma_j &
, I_pij_isj)
call give_integrals_3_body_bi_ort_spin( p, sigma_p, i, sigma_i, j, sigma_j &
, j, sigma_j, s, sigma_s, i, sigma_i &
, I_pij_jsi)
! x (-1) because integrals are over -L
! x 0.5 because we consider 0.5 (up + down)
no_1_naive(p,s) = no_1_naive(p,s) + 0.25d0 * (I_pij_sji - I_pij_sij + I_pij_jis - I_pij_ijs + I_pij_isj - I_pij_jsi)
enddo ! j
enddo ! i
enddo ! s
enddo ! p
!$OMP END DO
!$OMP END PARALLEL
! ----
! down-down part
sigma_p = -1.d0
sigma_s = -1.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ii, i, sigma_i, jj, j, sigma_j, &
!$OMP I_pij_sji, I_pij_sij, I_pij_jis, &
!$OMP I_pij_ijs, I_pij_isj, I_pij_jsi ) &
!$OMP SHARED (mo_num, elec_beta_num, elec_num, &
!$OMP sigma_p, sigma_s, no_1_naive)
!$OMP DO COLLAPSE (2)
do s = 1, mo_num
do p = 1, mo_num
do ii = 1, elec_num
if(ii .le. elec_beta_num) then
i = ii
sigma_i = -1.d0
else
i = ii - elec_beta_num
sigma_i = +1.d0
endif
do jj = 1, elec_num
if(jj .le. elec_beta_num) then
j = jj
sigma_j = -1.d0
else
j = jj - elec_beta_num
sigma_j = +1d0
endif
call give_integrals_3_body_bi_ort_spin( p, sigma_p, i, sigma_i, j, sigma_j &
, s, sigma_s, j, sigma_j, i, sigma_i &
, I_pij_sji)
call give_integrals_3_body_bi_ort_spin( p, sigma_p, i, sigma_i, j, sigma_j &
, s, sigma_s, i, sigma_i, j, sigma_j &
, I_pij_sij)
call give_integrals_3_body_bi_ort_spin( p, sigma_p, i, sigma_i, j, sigma_j &
, j, sigma_j, i, sigma_i, s, sigma_s &
, I_pij_jis)
call give_integrals_3_body_bi_ort_spin( p, sigma_p, i, sigma_i, j, sigma_j &
, i, sigma_i, j, sigma_j, s, sigma_s &
, I_pij_ijs)
call give_integrals_3_body_bi_ort_spin( p, sigma_p, i, sigma_i, j, sigma_j &
, i, sigma_i, s, sigma_s, j, sigma_j &
, I_pij_isj)
call give_integrals_3_body_bi_ort_spin( p, sigma_p, i, sigma_i, j, sigma_j &
, j, sigma_j, s, sigma_s, i, sigma_i &
, I_pij_jsi)
! x (-1) because integrals are over -L
! x 0.5 because we consider 0.5 (up + down)
no_1_naive(p,s) = no_1_naive(p,s) + 0.25d0 * (I_pij_sji - I_pij_sij + I_pij_jis - I_pij_ijs + I_pij_isj - I_pij_jsi)
enddo ! j
enddo ! i
enddo ! s
enddo ! p
!$OMP END DO
!$OMP END PARALLEL
! ---
call wall_time(t1)
print*, " Wall time for no_1_naive (min) = ", (t1 - t0)/60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, no_2_naive, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! < p q | H(2) | s t > is dressed with no_2_naive(p,q,s,t)
!
END_DOC
implicit none
integer :: ii
integer :: i, p, q, s, t
double precision :: sigma_i, sigma_p, sigma_q, sigma_s, sigma_t
double precision :: I_ipq_ist, I_ipq_sit, I_ipq_tsi
double precision :: t0, t1
print*, " Providing no_2_naive ..."
call wall_time(t0)
! ----
! up-up & up-up part
sigma_p = +1.d0
sigma_s = +1.d0
sigma_q = +1.d0
sigma_t = +1.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ii, i, sigma_i, p, q, s, t, &
!$OMP I_ipq_ist, I_ipq_sit, I_ipq_tsi) &
!$OMP SHARED (mo_num, elec_beta_num, elec_num, &
!$OMP sigma_p, sigma_q, sigma_s, sigma_t, &
!$OMP no_2_naive)
!$OMP DO COLLAPSE (4)
do t = 1, mo_num
do s = 1, mo_num
do q = 1, mo_num
do p = 1, mo_num
no_2_naive(p,q,s,t) = 0.d0
do ii = 1, elec_num
if(ii .le. elec_beta_num) then
i = ii
sigma_i = -1.d0
else
i = ii - elec_beta_num
sigma_i = +1.d0
endif
call give_integrals_3_body_bi_ort_spin( i, sigma_i, p, sigma_p, q, sigma_q &
, i, sigma_i, s, sigma_s, t, sigma_t &
, I_ipq_ist)
call give_integrals_3_body_bi_ort_spin( i, sigma_i, p, sigma_p, q, sigma_q &
, s, sigma_s, i, sigma_i, t, sigma_t &
, I_ipq_sit)
call give_integrals_3_body_bi_ort_spin( i, sigma_i, p, sigma_p, q, sigma_q &
, t, sigma_t, s, sigma_s, i, sigma_i &
, I_ipq_tsi)
! x (-1) because integrals are over -L
! x 0.25 because we consider 0.25 (up-up + up-down + down-up + down-down)
no_2_naive(p,q,s,t) = no_2_naive(p,q,s,t) + 0.125d0 * (I_ipq_ist - I_ipq_sit - I_ipq_tsi)
enddo ! i
enddo ! p
enddo ! q
enddo ! s
enddo ! t
!$OMP END DO
!$OMP END PARALLEL
! ----
! up-up & down-down part
sigma_p = +1.d0
sigma_s = +1.d0
sigma_q = -1.d0
sigma_t = -1.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ii, i, sigma_i, p, q, s, t, &
!$OMP I_ipq_ist, I_ipq_sit, I_ipq_tsi) &
!$OMP SHARED (mo_num, elec_beta_num, elec_num, &
!$OMP sigma_p, sigma_q, sigma_s, sigma_t, &
!$OMP no_2_naive)
!$OMP DO COLLAPSE (4)
do t = 1, mo_num
do s = 1, mo_num
do q = 1, mo_num
do p = 1, mo_num
do ii = 1, elec_num
if(ii .le. elec_beta_num) then
i = ii
sigma_i = -1.d0
else
i = ii - elec_beta_num
sigma_i = +1.d0
endif
call give_integrals_3_body_bi_ort_spin( i, sigma_i, p, sigma_p, q, sigma_q &
, i, sigma_i, s, sigma_s, t, sigma_t &
, I_ipq_ist)
call give_integrals_3_body_bi_ort_spin( i, sigma_i, p, sigma_p, q, sigma_q &
, s, sigma_s, i, sigma_i, t, sigma_t &
, I_ipq_sit)
call give_integrals_3_body_bi_ort_spin( i, sigma_i, p, sigma_p, q, sigma_q &
, t, sigma_t, s, sigma_s, i, sigma_i &
, I_ipq_tsi)
! x (-1) because integrals are over -L
! x 0.25 because we consider 0.25 (up-up + up-down + down-up + down-down)
no_2_naive(p,q,s,t) = no_2_naive(p,q,s,t) + 0.125d0 * (I_ipq_ist - I_ipq_sit - I_ipq_tsi)
enddo ! i
enddo ! p
enddo ! q
enddo ! s
enddo ! t
!$OMP END DO
!$OMP END PARALLEL
! ----
! down-down & up-up part
sigma_p = -1.d0
sigma_s = -1.d0
sigma_q = +1.d0
sigma_t = +1.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ii, i, sigma_i, p, q, s, t, &
!$OMP I_ipq_ist, I_ipq_sit, I_ipq_tsi) &
!$OMP SHARED (mo_num, elec_beta_num, elec_num, &
!$OMP sigma_p, sigma_q, sigma_s, sigma_t, &
!$OMP no_2_naive)
!$OMP DO COLLAPSE (4)
do t = 1, mo_num
do s = 1, mo_num
do q = 1, mo_num
do p = 1, mo_num
do ii = 1, elec_num
if(ii .le. elec_beta_num) then
i = ii
sigma_i = -1.d0
else
i = ii - elec_beta_num
sigma_i = +1.d0
endif
call give_integrals_3_body_bi_ort_spin( i, sigma_i, p, sigma_p, q, sigma_q &
, i, sigma_i, s, sigma_s, t, sigma_t &
, I_ipq_ist)
call give_integrals_3_body_bi_ort_spin( i, sigma_i, p, sigma_p, q, sigma_q &
, s, sigma_s, i, sigma_i, t, sigma_t &
, I_ipq_sit)
call give_integrals_3_body_bi_ort_spin( i, sigma_i, p, sigma_p, q, sigma_q &
, t, sigma_t, s, sigma_s, i, sigma_i &
, I_ipq_tsi)
! x (-1) because integrals are over -L
! x 0.25 because we consider 0.25 (up-up + up-down + down-up + down-down)
no_2_naive(p,q,s,t) = no_2_naive(p,q,s,t) + 0.125d0 * (I_ipq_ist - I_ipq_sit - I_ipq_tsi)
enddo ! i
enddo ! p
enddo ! q
enddo ! s
enddo ! t
!$OMP END DO
!$OMP END PARALLEL
! ----
! down-down & down-down part
sigma_p = -1.d0
sigma_s = -1.d0
sigma_q = -1.d0
sigma_t = -1.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ii, i, sigma_i, p, q, s, t, &
!$OMP I_ipq_ist, I_ipq_sit, I_ipq_tsi) &
!$OMP SHARED (mo_num, elec_beta_num, elec_num, &
!$OMP sigma_p, sigma_q, sigma_s, sigma_t, &
!$OMP no_2_naive)
!$OMP DO COLLAPSE (4)
do t = 1, mo_num
do s = 1, mo_num
do q = 1, mo_num
do p = 1, mo_num
do ii = 1, elec_num
if(ii .le. elec_beta_num) then
i = ii
sigma_i = -1.d0
else
i = ii - elec_beta_num
sigma_i = +1.d0
endif
call give_integrals_3_body_bi_ort_spin( i, sigma_i, p, sigma_p, q, sigma_q &
, i, sigma_i, s, sigma_s, t, sigma_t &
, I_ipq_ist)
call give_integrals_3_body_bi_ort_spin( i, sigma_i, p, sigma_p, q, sigma_q &
, s, sigma_s, i, sigma_i, t, sigma_t &
, I_ipq_sit)
call give_integrals_3_body_bi_ort_spin( i, sigma_i, p, sigma_p, q, sigma_q &
, t, sigma_t, s, sigma_s, i, sigma_i &
, I_ipq_tsi)
! x (-1) because integrals are over -L
! x 0.25 because we consider 0.25 (up-up + up-down + down-up + down-down)
no_2_naive(p,q,s,t) = no_2_naive(p,q,s,t) + 0.125d0 * (I_ipq_ist - I_ipq_sit - I_ipq_tsi)
enddo ! i
enddo ! p
enddo ! q
enddo ! s
enddo ! t
!$OMP END DO
!$OMP END PARALLEL
call wall_time(t1)
print*, " Wall time for no_2_naive (min) = ", (t1 - t0)/60.d0
END_PROVIDER
! ---

277
src/tc_bi_ortho/no_dressing_v0.irp.f
View File

@ -4,19 +4,28 @@
BEGIN_PROVIDER [double precision, no_0_v0]
implicit none
integer :: i, j, k
double precision :: tmp
double precision :: I_ijk_ijk, I_ijk_kij, I_ijk_jik, I_ijk_jki, I_ijk_ikj, I_ijk_kji
double precision :: t0, t1
integer :: i, j, k
double precision :: I_ijk_ijk, I_ijk_kij, I_ijk_jik, I_ijk_jki, I_ijk_ikj, I_ijk_kji
double precision :: t0, t1
double precision, allocatable :: tmp(:)
call wall_time(t0)
print*, " Providing no_0_v0 ..."
if(elec_alpha_num .eq. elec_beta_num) then
tmp = 0.d0
allocate(tmp(elec_beta_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, &
!$OMP I_ijk_ijk, I_ijk_kij, I_ijk_jik) &
!$OMP SHARED (elec_beta_num, tmp)
!$OMP DO
do i = 1, elec_beta_num
tmp(i) = 0.d0
do j = 1, elec_beta_num
do k = 1, elec_beta_num
@ -24,18 +33,32 @@ BEGIN_PROVIDER [double precision, no_0_v0]
call give_integrals_3_body_bi_ort(i, j, k, k, i, j, I_ijk_kij)
call give_integrals_3_body_bi_ort(i, j, k, j, i, k, I_ijk_jik)
tmp = tmp + 4.d0 * (2.d0 * I_ijk_ijk + I_ijk_kij - 3.d0 * I_ijk_jik)
tmp(i) = tmp(i) + 4.d0 * (2.d0 * I_ijk_ijk + I_ijk_kij - 3.d0 * I_ijk_jik)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
no_0_v0 = -1.d0 * (-tmp) / 6.d0
no_0_v0 = -1.d0 * (-sum(tmp)) / 6.d0
deallocate(tmp)
else
tmp = 0.d0
allocate(tmp(elec_alpha_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, &
!$OMP I_ijk_ijk, I_ijk_kij, I_ijk_jik, &
!$OMP I_ijk_jki, I_ijk_ikj, I_ijk_kji) &
!$OMP SHARED (elec_beta_num, elec_alpha_num, tmp)
!$OMP DO
do i = 1, elec_beta_num
tmp(i) = 0.d0
do j = 1, elec_beta_num
do k = 1, elec_beta_num
@ -43,12 +66,16 @@ BEGIN_PROVIDER [double precision, no_0_v0]
call give_integrals_3_body_bi_ort(i, j, k, k, i, j, I_ijk_kij)
call give_integrals_3_body_bi_ort(i, j, k, j, i, k, I_ijk_jik)
tmp = tmp + 4.d0 * (2.d0 * I_ijk_ijk + I_ijk_kij - 3.d0 * I_ijk_jik)
tmp(i) = tmp(i) + 4.d0 * (2.d0 * I_ijk_ijk + I_ijk_kij - 3.d0 * I_ijk_jik)
enddo
enddo
enddo
!$OMP END DO
!$OMP DO
do i = elec_beta_num+1, elec_alpha_num
tmp(i) = 0.d0
do j = elec_beta_num+1, elec_alpha_num
do k = elec_beta_num+1, elec_alpha_num
@ -56,14 +83,11 @@ BEGIN_PROVIDER [double precision, no_0_v0]
call give_integrals_3_body_bi_ort(i, j, k, k, i, j, I_ijk_kij)
call give_integrals_3_body_bi_ort(i, j, k, j, i, k, I_ijk_jik)
tmp = tmp + I_ijk_ijk + 2.d0 * I_ijk_kij - 3.d0 * I_ijk_jik
enddo
enddo
enddo
tmp(i) = tmp(i) + I_ijk_ijk + 2.d0 * I_ijk_kij - 3.d0 * I_ijk_jik
enddo ! k
enddo ! j
do i = elec_beta_num+1, elec_alpha_num
do j = 1, elec_beta_num
do k = 1, elec_beta_num
call give_integrals_3_body_bi_ort(i, j, k, i, j, k, I_ijk_ijk)
@ -72,8 +96,8 @@ BEGIN_PROVIDER [double precision, no_0_v0]
call give_integrals_3_body_bi_ort(i, j, k, j, i, k, I_ijk_jik)
call give_integrals_3_body_bi_ort(i, j, k, k, j, i, I_ijk_kji)
tmp = tmp + 6.d0 * (2.d0 * I_ijk_ijk + I_ijk_jki - I_ijk_ikj - I_ijk_jik - I_ijk_kji)
enddo
tmp(i) = tmp(i) + 6.d0 * (2.d0 * I_ijk_ijk + I_ijk_jki - I_ijk_ikj - I_ijk_jik - I_ijk_kji)
enddo ! k
do k = elec_beta_num+1, elec_alpha_num
@ -83,18 +107,21 @@ BEGIN_PROVIDER [double precision, no_0_v0]
call give_integrals_3_body_bi_ort(i, j, k, j, i, k, I_ijk_jik)
call give_integrals_3_body_bi_ort(i, j, k, k, j, i, I_ijk_kji)
tmp = tmp + 3.d0 * (2.d0 * I_ijk_ijk + 2.d0 * I_ijk_jki - I_ijk_ikj - I_ijk_jik - 2.d0 * I_ijk_kji)
enddo
tmp(i) = tmp(i) + 3.d0 * (2.d0 * I_ijk_ijk + 2.d0 * I_ijk_jki - I_ijk_ikj - I_ijk_jik - 2.d0 * I_ijk_kji)
enddo ! k
enddo ! j
enddo ! i
!$OMP END DO
!$OMP END PARALLEL
enddo
enddo
no_0_v0 = -1.d0 * (-sum(tmp)) / 6.d0
no_0_v0 = -1.d0 * (-tmp) / 6.d0
deallocate(tmp)
endif
call wall_time(t1)
print*, " Wall time for no_0_v0 (sec) = ", (t1 - t0)/60.d0
print*, " Wall time for no_0_v0 (min) = ", (t1 - t0)/60.d0
print*, " no_0_v0 = ", no_0_v0
@ -102,4 +129,208 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, no_1_v0, (mo_num, mo_num)]
BEGIN_DOC
!
! x (-1) because integrals are over -L
!
END_DOC
implicit none
integer :: p, s, i, j
double precision :: I_pij_sij, I_pij_isj, I_pij_ijs, I_pij_sji, I_pij_jsi, I_pij_jis
double precision :: t0, t1
call wall_time(t0)
print*, " Providing no_1_v0 ..."
if(elec_alpha_num .eq. elec_beta_num) then
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (p, s, i, j, &
!$OMP I_pij_sij, I_pij_isj, I_pij_ijs, &
!$OMP I_pij_sji) &
!$OMP SHARED (mo_num, elec_beta_num, no_1_v0)
!$OMP DO COLLAPSE(2)
do s = 1, mo_num
do p = 1, mo_num
no_1_v0(p,s) = 0.d0
do i = 1, elec_beta_num
do j = 1, elec_beta_num
call give_integrals_3_body_bi_ort(p, i, j, s, i, j, I_pij_sij)
call give_integrals_3_body_bi_ort(p, i, j, i, s, j, I_pij_isj)
call give_integrals_3_body_bi_ort(p, i, j, i, j, s, I_pij_ijs)
call give_integrals_3_body_bi_ort(p, i, j, s, j, i, I_pij_sji)
no_1_v0(p,s) = no_1_v0(p,s) - (2.d0*I_pij_sij - 2.d0*I_pij_isj + I_pij_ijs - I_pij_sji)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
else
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (p, s, i, j, &
!$OMP I_pij_sij, I_pij_isj, I_pij_ijs, &
!$OMP I_pij_sji, I_pij_jsi, I_pij_jis) &
!$OMP SHARED (mo_num, elec_beta_num, elec_alpha_num, no_1_v0)
!$OMP DO COLLAPSE(2)
do s = 1, mo_num
do p = 1, mo_num
no_1_v0(p,s) = 0.d0
do i = 1, elec_beta_num
do j = 1, elec_beta_num
call give_integrals_3_body_bi_ort(p, i, j, s, i, j, I_pij_sij)
call give_integrals_3_body_bi_ort(p, i, j, i, s, j, I_pij_isj)
call give_integrals_3_body_bi_ort(p, i, j, i, j, s, I_pij_ijs)
call give_integrals_3_body_bi_ort(p, i, j, s, j, i, I_pij_sji)
no_1_v0(p,s) = no_1_v0(p,s) - (2.d0*I_pij_sij - 2.d0*I_pij_isj + I_pij_ijs - I_pij_sji)
enddo ! j
enddo ! i
do i = elec_beta_num+1, elec_alpha_num
do j = 1, elec_beta_num
call give_integrals_3_body_bi_ort(p, i, j, s, j, i, I_pij_sji)
call give_integrals_3_body_bi_ort(p, i, j, j, s, i, I_pij_jsi)
call give_integrals_3_body_bi_ort(p, i, j, j, i, s, I_pij_jis)
call give_integrals_3_body_bi_ort(p, i, j, s, i, j, I_pij_sij)
call give_integrals_3_body_bi_ort(p, i, j, i, s, j, I_pij_isj)
call give_integrals_3_body_bi_ort(p, i, j, i, j, s, I_pij_ijs)
no_1_v0(p,s) = no_1_v0(p,s) + 0.5d0 * (2.d0*I_pij_sji - I_pij_jsi + 2.d0*I_pij_jis - 4.d0*I_pij_sij + 2.d0*I_pij_isj - I_pij_ijs)
enddo ! j
do j = elec_beta_num+1, elec_alpha_num
call give_integrals_3_body_bi_ort(p, i, j, s, i, j, I_pij_sij)
call give_integrals_3_body_bi_ort(p, i, j, i, s, j, I_pij_isj)
call give_integrals_3_body_bi_ort(p, i, j, i, j, s, I_pij_ijs)
call give_integrals_3_body_bi_ort(p, i, j, s, j, i, I_pij_sji)
no_1_v0(p,s) = no_1_v0(p,s) - 0.5d0 * (I_pij_sij - I_pij_isj + I_pij_ijs - I_pij_sji)
enddo ! j
enddo ! i
enddo ! p
enddo ! s
!$OMP END DO
!$OMP END PARALLEL
endif
call wall_time(t1)
print*, " Wall time for no_1_v0 (min) = ", (t1 - t0)/60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, no_2_v0, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! x (-1) because integrals are over -L
!
END_DOC
implicit none
integer :: p, q, s, t, i
double precision :: I_ipq_sit, I_ipq_tsi, I_ipq_ist
double precision :: t0, t1
call wall_time(t0)
print*, " Providing no_2_v0 ..."
if(elec_alpha_num .eq. elec_beta_num) then
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (p, q, s, t, i, &
!$OMP I_ipq_sit, I_ipq_tsi, I_ipq_ist) &
!$OMP SHARED (mo_num, elec_beta_num, no_2_v0)
!$OMP DO COLLAPSE(4)
do t = 1, mo_num
do s = 1, mo_num
do q = 1, mo_num
do p = 1, mo_num
no_2_v0(p,q,s,t) = 0.d0
do i = 1, elec_beta_num
call give_integrals_3_body_bi_ort(i, p, q, s, i, t, I_ipq_sit)
call give_integrals_3_body_bi_ort(i, p, q, t, s, i, I_ipq_tsi)
call give_integrals_3_body_bi_ort(i, p, q, i, s, t, I_ipq_ist)
no_2_v0(p,q,s,t) = no_2_v0(p,q,s,t) - 0.5d0 * (I_ipq_sit + I_ipq_tsi - 2.d0*I_ipq_ist)
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
else
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (p, q, s, t, i, &
!$OMP I_ipq_sit, I_ipq_tsi, I_ipq_ist) &
!$OMP SHARED (mo_num, elec_beta_num, elec_alpha_num, no_2_v0)
!$OMP DO COLLAPSE(4)
do t = 1, mo_num
do s = 1, mo_num
do q = 1, mo_num
do p = 1, mo_num
no_2_v0(p,q,s,t) = 0.d0
do i = 1, elec_beta_num
call give_integrals_3_body_bi_ort(i, p, q, s, i, t, I_ipq_sit)
call give_integrals_3_body_bi_ort(i, p, q, t, s, i, I_ipq_tsi)
call give_integrals_3_body_bi_ort(i, p, q, i, s, t, I_ipq_ist)
no_2_v0(p,q,s,t) = no_2_v0(p,q,s,t) - 0.5d0 * (I_ipq_sit + I_ipq_tsi - 2.d0*I_ipq_ist)
enddo ! i
do i = elec_beta_num+1, elec_alpha_num
call give_integrals_3_body_bi_ort(i, p, q, s, i, t, I_ipq_sit)
call give_integrals_3_body_bi_ort(i, p, q, t, s, i, I_ipq_tsi)
call give_integrals_3_body_bi_ort(i, p, q, i, s, t, I_ipq_ist)
no_2_v0(p,q,s,t) = no_2_v0(p,q,s,t) - 0.25d0 * (I_ipq_sit + I_ipq_tsi - 2.d0*I_ipq_ist)
enddo ! i
enddo ! p
enddo ! q
enddo ! s
enddo ! t
!$OMP END DO
!$OMP END PARALLEL
endif
call wall_time(t1)
print*, " Wall time for no_2_v0 (min) = ", (t1 - t0)/60.d0
END_PROVIDER
! ---

89
src/tc_bi_ortho/test_tc_bi_ortho.irp.f
View File

@ -38,6 +38,8 @@ program tc_bi_ortho
!call test_no_v0()
call test_no_0()
call test_no_1()
call test_no_2()
end
@ -505,7 +507,7 @@ subroutine test_no_0()
implicit none
double precision :: accu, norm
print*, ' testing test_no_0 ...'
print*, ' testing no_0 ...'
PROVIDE no_0_naive
PROVIDE no_0_v0
@ -520,3 +522,88 @@ end
! ---
subroutine test_no_1()
implicit none
integer :: i, j
double precision :: accu, contrib, new, ref, thr, norm
print*, ' testing no_1 ...'
PROVIDE no_1_naive
PROVIDE no_1_v0
thr = 1d-8
accu = 0.d0
norm = 0.d0
do i = 1, mo_num
do j = 1, mo_num
new = no_1_v0 (j,i)
ref = no_1_naive(j,i)
contrib = dabs(new - ref)
if(contrib .gt. thr) then
print*, ' problem on no_aaa_contraction'
print*, j, i
print*, ref, new, contrib
stop
endif
accu += contrib
norm += dabs(ref)
enddo
enddo
print*, ' accu (%) = ', 100.d0*accu/norm
return
end
! ---
subroutine test_no_2()
implicit none
integer :: i, j, k, l
double precision :: accu, contrib, new, ref, thr, norm
print*, ' testing no_2 ...'
PROVIDE no_2_naive
PROVIDE no_2_v0
thr = 1d-8
accu = 0.d0
norm = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
new = no_2_v0 (l,k,j,i)
ref = no_2_naive(l,k,j,i)
contrib = dabs(new - ref)
if(contrib .gt. thr) then
print*, ' problem on no_aaa_contraction'
print*, l, k, j, i
print*, ref, new, contrib
stop
endif
accu += contrib
norm += dabs(ref)
enddo
enddo
enddo
enddo
print*, ' accu (%) = ', 100.d0*accu/norm
return
end
! ---