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Anthony Scemama 2023-05-14 02:13:55 +02:00
parent cad1da1768
commit d4ba229e6f
1 changed files with 38 additions and 13 deletions
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51
src/ccsd/ccsd_t_space_orb_abc.irp.f
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@ -19,7 +19,7 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
double precision, allocatable :: X_vovv(:,:,:,:), X_ooov(:,:,:,:), X_oovv(:,:,:,:) double precision, allocatable :: X_vovv(:,:,:,:), X_ooov(:,:,:,:), X_oovv(:,:,:,:)
double precision, allocatable :: T_voov(:,:,:,:), T_oovv(:,:,:,:) double precision, allocatable :: T_voov(:,:,:,:), T_oovv(:,:,:,:)
integer :: i,j,k,l,a,b,c,d integer :: i,j,k,l,a,b,c,d
double precision :: e,ta,tb, delta, delta_abc double precision :: e,ta,tb, delta, delta_abc, x1, x2, x3
allocate(X_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV), X_oovv(nO,nO,nV,nV)) allocate(X_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV), X_oovv(nO,nO,nV,nV))
allocate(T_voov(nV,nO,nO,nV),T_oovv(nO,nO,nV,nV)) allocate(T_voov(nV,nO,nO,nV),T_oovv(nO,nO,nV,nV))
@ -105,7 +105,7 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
energy = 0d0 energy = 0d0
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP PRIVATE(a,b,c) & !$OMP PRIVATE(a,b,c,x1) &
!$OMP PRIVATE(W_abc, W_cab, W_bca, W_bac, W_cba, W_acb, & !$OMP PRIVATE(W_abc, W_cab, W_bca, W_bac, W_cba, W_acb, &
!$OMP V_abc, V_cab, V_bca, V_bac, V_cba, V_acb ) & !$OMP V_abc, V_cab, V_bca, V_bac, V_cba, V_acb ) &
!$OMP PRIVATE(i,j,k,e,delta,delta_abc) & !$OMP PRIVATE(i,j,k,e,delta,delta_abc) &
@ -114,30 +114,55 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
W_bac(nO,nO,nO), W_cba(nO,nO,nO), W_acb(nO,nO,nO), & W_bac(nO,nO,nO), W_cba(nO,nO,nO), W_acb(nO,nO,nO), &
V_abc(nO,nO,nO), V_cab(nO,nO,nO), V_bca(nO,nO,nO), & V_abc(nO,nO,nO), V_cab(nO,nO,nO), V_bca(nO,nO,nO), &
V_bac(nO,nO,nO), V_cba(nO,nO,nO), V_acb(nO,nO,nO) ) V_bac(nO,nO,nO), V_cba(nO,nO,nO), V_acb(nO,nO,nO) )
e = 0d0
!$OMP DO !$OMP DO
do c = 1, nV do a = 1, nV
do b = 1, nV do b = 1, a-1
do a = 1, nV do c = 1, b-1
e = 0d0
delta_abc = f_v(a) + f_v(b) + f_v(c) 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_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) 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 i = 1, nO
do j = 1, nO do j = 1, nO
do k = 1, nO do k = 1, nO
delta = 1d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc) delta = 1.d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc)
e = e + (4d0 * W_abc(i,j,k) + W_bca(i,j,k) + W_cab(i,j,k))& e = e + delta * ( &
* (V_abc(i,j,k) - V_cba(i,j,k)) * 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)
enddo enddo
enddo enddo
enddo enddo
!$OMP CRITICAL enddo
energy = energy + e enddo
!$OMP END CRITICAL
c = a
do b = 1, nV
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)
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)
enddo
enddo
enddo enddo
enddo enddo
enddo enddo
!$OMP END DO !$OMP END DO
!$OMP CRITICAL
energy = energy + e
!$OMP END CRITICAL
deallocate(W_abc, W_cab, W_bca, W_bac, W_cba, W_acb, & deallocate(W_abc, W_cab, W_bca, W_bac, W_cba, W_acb, &
V_abc, V_cab, V_bca, V_bac, V_cba, V_acb ) V_abc, V_cab, V_bca, V_bac, V_cba, V_acb )
@ -184,7 +209,7 @@ subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,
! X_vovv(d,i,c,a) * T_voov(d,j,k,b) : i jk ! X_vovv(d,i,c,a) * T_voov(d,j,k,b) : i jk
call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,c,a), nV, T_voov(1,1,1,b), nV, 0.d0, W_abc, nO) call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,c,a), nV, T_voov(1,1,1,b), nV, 0.d0, W_abc, nO)
call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,b,a), nV, T_voov(1,1,1,a), nV, 0.d0, W_bac, nO) call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,c,b), nV, T_voov(1,1,1,a), nV, 0.d0, W_bac, nO)
call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,a,c), nV, T_voov(1,1,1,b), nV, 0.d0, W_cba, nO) call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,a,c), nV, T_voov(1,1,1,b), nV, 0.d0, W_cba, nO)
call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,a,b), nV, T_voov(1,1,1,c), nV, 0.d0, W_bca, nO) call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,a,b), nV, T_voov(1,1,1,c), nV, 0.d0, W_bca, nO)
call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,b,c), nV, T_voov(1,1,1,a), nV, 0.d0, W_cab, nO) call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,b,c), nV, T_voov(1,1,1,a), nV, 0.d0, W_cab, nO)