PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 20:34:58 +01:00
Code Releases Activity

Less multiplications in (T)

Browse Source
This commit is contained in:
Anthony Scemama 2023-05-15 13:06:06 +02:00
parent df07c65980
commit 873d978348
1 changed files with 28 additions and 27 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

47
src/ccsd/ccsd_t_space_orb_abc.irp.f
View File

@ -36,10 +36,10 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
!v_vvvo(b,a,d,i) * t2(k,j,c,d) &
!X_vovv(d,i,b,a,i) * T_voov(d,j,c,k)
!$OMP DO collapse(3)
do i = 1, nO
!$OMP DO
do a = 1, nV
do b = 1, nV
do i = 1, nO
do d = 1, nV
X_vovv(d,i,b,a) = v_vvvo(b,a,d,i)
enddo
@ -48,10 +48,10 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
enddo
!$OMP END DO nowait
!$OMP DO collapse(3)
!$OMP DO
do c = 1, nV
do j = 1, nO
do k = 1, nO
do c = 1, nV
do d = 1, nV
T_voov(d,k,j,c) = t2(k,j,c,d)
enddo
@ -63,7 +63,7 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
!v_vooo(c,j,k,l) * t2(i,l,a,b) &
!X_ooov(l,j,k,c) * T_oovv(l,i,a,b) &
!$OMP DO collapse(3)
!$OMP DO
do c = 1, nV
do k = 1, nO
do j = 1, nO
@ -75,10 +75,10 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
enddo
!$OMP END DO nowait
!$OMP DO collapse(3)
do i = 1, nO
do b = 1, nV
!$OMP DO
do a = 1, nV
do b = 1, nV
do i = 1, nO
do l = 1, nO
T_oovv(l,i,a,b) = t2(i,l,a,b)
enddo
@ -89,7 +89,7 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
!X_oovv(j,k,b,c) * T1_vo(a,i) &
!$OMP DO collapse(3)
!$OMP DO
do c = 1, nV
do b = 1, nV
do j = 1, nO
@ -122,18 +122,20 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
delta_abc = f_v(a) + f_v(b) + f_v(c)
call form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab,W_bac,W_acb)
call form_v_abc(nO,nV,a,b,c,t1,X_oovv,W_abc,V_abc,W_cba,V_cba,W_bca,V_bca,W_cab,V_cab,W_bac,V_bac,W_acb,V_acb)
do i = 1, nO
do j = 1, nO
do k = 1, nO
do j = 1, nO
do i = 1, nO
delta = 1.d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc)
e = e + delta * ( &
(4d0 * W_abc(i,j,k) + W_bca(i,j,k) + W_cab(i,j,k)) * (V_abc(i,j,k) - V_cba(i,j,k)) + &
(4d0 * W_acb(i,j,k) + W_cba(i,j,k) + W_bac(i,j,k)) * (V_acb(i,j,k) - V_bca(i,j,k)) + &
(4d0 * W_bac(i,j,k) + W_acb(i,j,k) + W_cba(i,j,k)) * (V_bac(i,j,k) - V_cab(i,j,k)) + &
(4d0 * W_bca(i,j,k) + W_cab(i,j,k) + W_abc(i,j,k)) * (V_bca(i,j,k) - V_acb(i,j,k)) + &
(4d0 * W_cba(i,j,k) + W_bac(i,j,k) + W_acb(i,j,k)) * (V_cba(i,j,k) - V_abc(i,j,k)) + &
(4d0 * W_cab(i,j,k) + W_abc(i,j,k) + W_bca(i,j,k)) * (V_cab(i,j,k) - V_bac(i,j,k)) + &
0.d0)
(4d0 * (W_abc(i,j,k) - W_cba(i,j,k)) + &
W_bca(i,j,k) - W_bac(i,j,k) + &
W_cab(i,j,k) - W_acb(i,j,k) ) * (V_abc(i,j,k) - V_cba(i,j,k)) + &
(4d0 * (W_acb(i,j,k) - W_bca(i,j,k)) + &
W_cba(i,j,k) - W_cab(i,j,k) + &
W_bac(i,j,k) - W_abc(i,j,k) ) * (V_acb(i,j,k) - V_bca(i,j,k)) + &
(4d0 * (W_bac(i,j,k) - W_cab(i,j,k)) + &
W_acb(i,j,k) - W_abc(i,j,k) + &
W_cba(i,j,k) - W_bca(i,j,k) ) * (V_bac(i,j,k) - V_cab(i,j,k)) )
enddo
enddo
enddo
@ -146,15 +148,14 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
delta_abc = f_v(a) + f_v(b) + f_v(c)
call form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab,W_bac,W_acb)
call form_v_abc(nO,nV,a,b,c,t1,X_oovv,W_abc,V_abc,W_cba,V_cba,W_bca,V_bca,W_cab,V_cab,W_bac,V_bac,W_acb,V_acb)
do i = 1, nO
do j = 1, nO
do k = 1, nO
delta = 1.d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc)
do j = 1, nO
do i = 1, nO
delta = 1.0d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc)
e = e + delta * ( &
(4d0 * W_abc(i,j,k) + W_bca(i,j,k) + W_cab(i,j,k)) * (V_abc(i,j,k) - V_cba(i,j,k)) + &
(4d0 * W_acb(i,j,k) + W_cba(i,j,k) + W_bac(i,j,k)) * (V_acb(i,j,k) - V_bca(i,j,k)) + &
(4d0 * W_bac(i,j,k) + W_acb(i,j,k) + W_cba(i,j,k)) * (V_bac(i,j,k) - V_cab(i,j,k)) + &
0.d0)
(4d0 * W_bac(i,j,k) + W_acb(i,j,k) + W_cba(i,j,k)) * (V_bac(i,j,k) - V_cab(i,j,k)) )
enddo
enddo
enddo