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Anthony Scemama 2023-05-13 22:23:08 +02:00
parent 2ff4e61c9e
commit c18bea7e81
1 changed files with 64 additions and 45 deletions
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src/ccsd/ccsd_t_space_orb_abc.irp.f
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@ -115,11 +115,7 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
do a = 1, nV do a = 1, nV
e = 0d0 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) 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)
call form_w_abc(nO,nV,c,b,a,T_voov,T_oovv,X_vovv,X_ooov,W_cba)
call form_w_abc(nO,nV,b,c,a,T_voov,T_oovv,X_vovv,X_ooov,W_bca)
call form_w_abc(nO,nV,c,a,b,T_voov,T_oovv,X_vovv,X_ooov,W_cab)
call form_v_abc(nO,nV,a,b,c,t1,X_oovv,W_abc,V_abc,W_cba) call form_v_abc(nO,nV,a,b,c,t1,X_oovv,W_abc,V_abc,W_cba)
do i = 1, nO do i = 1, nO
do j = 1, nO do j = 1, nO
@ -147,112 +143,135 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
end end
subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc) subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab)
implicit none implicit none
integer, intent(in) :: nO,nV,a,b,c integer, intent(in) :: nO,nV,a,b,c
!double precision, intent(in) :: t2(nO,nO,nV,nV)
double precision, intent(in) :: T_voov(nV,nO,nO,nV), T_oovv(nO,nO,nV,nV) double precision, intent(in) :: T_voov(nV,nO,nO,nV), T_oovv(nO,nO,nV,nV)
double precision, intent(in) :: X_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV) double precision, intent(in) :: X_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV)
double precision, intent(out) :: W_abc(nO,nO,nO) double precision, intent(out) :: W_abc(nO,nO,nO)
double precision, intent(out) :: W_cba(nO,nO,nO)
double precision, intent(out) :: W_bca(nO,nO,nO)
double precision, intent(out) :: W_cab(nO,nO,nO)
integer :: l,i,j,k,d integer :: l,i,j,k,d
double precision, allocatable, dimension(:,:,:) :: W_ikj double precision, allocatable, dimension(:,:,:,:) :: W_ikj
double precision, allocatable :: X(:,:,:,:) double precision, allocatable :: X(:,:,:,:)
allocate(W_ikj(nO,nO,nO)) allocate(W_ikj(nO,nO,nO,4))
allocate(X(nV,nO,nO,2)) allocate(X(nV,nO,nO,3))
do k=1,nO do k=1,nO
do i=1,nO do i=1,nO
do d=1,nV do d=1,nV
X(d,i,k,1) = T_voov(d,k,i,c) X(d,i,k,1) = T_voov(d,k,i,c)
! X(d,i,j,2) = T_voov(d,j,i,b)
X(d,i,k,2) = T_voov(d,k,i,b) X(d,i,k,2) = T_voov(d,k,i,b)
! X(d,j,k,1) = T_voov(d,k,j,c) X(d,i,k,3) = T_voov(d,k,i,a)
enddo enddo
enddo enddo
enddo enddo
! 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, & 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)
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,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,b,c), nV, T_voov(1,1,1,a), nV, 0.d0, W_cab, nO)
! T_voov(d,i,j,a) * X_vovv(d,k,b,c) : ij k ! T_voov(d,i,j,a) * X_vovv(d,k,b,c) : ij k
call dgemm('T','N', nO*nO, nO, nV, 1.d0, & call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,a), nV, X_vovv(1,1,b,c), nV, 1.d0, W_abc, nO*nO)
T_voov(1,1,1,a), nV, X_vovv(1,1,b,c), nV, 1.d0, W_abc, nO*nO) call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,c), nV, X_vovv(1,1,b,a), nV, 1.d0, W_cba, nO*nO)
call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,b), nV, X_vovv(1,1,c,a), nV, 1.d0, W_bca, nO*nO)
call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,c), nV, X_vovv(1,1,a,b), nV, 1.d0, W_cab, nO*nO)
! X_vovv(d,k,a,c) * T_voov(d,j,i,b) : k ji ! X_vovv(d,k,a,c) * T_voov(d,j,i,b) : k ji
call dgemm('T','N', nO*nO, nO, nV, 1.d0, & call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,2), nV, X_vovv(1,1,a,c), nV, 1.d0, W_abc, nO*nO)
X(1,1,1,2), nV, X_vovv(1,1,a,c), nV, 1.d0, W_abc, nO*nO) call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,2), nV, X_vovv(1,1,c,a), nV, 1.d0, W_cba, nO*nO)
call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,1), nV, X_vovv(1,1,b,a), nV, 1.d0, W_bca, nO*nO)
call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,3), nV, X_vovv(1,1,c,b), nV, 1.d0, W_cab, nO*nO)
! X_vovv(d,i,b,a) * T_voov(d,k,j,c) : i kj ! X_vovv(d,i,b,a) * T_voov(d,k,j,c) : i kj
call dgemm('T','N', nO, nO*nO, nV, 1.d0, & call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,b,a), nV, X(1,1,1,1), nV, 1.d0, W_abc, nO)
X_vovv(1,1,b,a), nV, X(1,1,1,1), nV, 1.d0, W_abc, nO) call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,b,c), nV, X(1,1,1,3), nV, 1.d0, W_cba, nO)
call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,c,b), nV, X(1,1,1,3), nV, 1.d0, W_bca, nO)
call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,a,c), nV, X(1,1,1,2), nV, 1.d0, W_cab, nO)
! T_voov(d,k,i,c) * X_vovv(d,j,a,b) : ki j ! T_voov(d,k,i,c) * X_vovv(d,j,a,b) : ki j
call dgemm('T','N', nO*nO, nO, nV, 1.d0, & call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,1), nV, X_vovv(1,1,a,b), nV, 0.d0, W_ikj(1,1,1,1), nO*nO)
X(1,1,1,1), nV, X_vovv(1,1,a,b), nV, 0.d0, W_ikj, nO*nO) call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,3), nV, X_vovv(1,1,c,b), nV, 0.d0, W_ikj(1,1,1,2), nO*nO)
call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,3), nV, X_vovv(1,1,b,c), nV, 0.d0, W_ikj(1,1,1,3), nO*nO)
call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,2), nV, X_vovv(1,1,c,a), nV, 0.d0, W_ikj(1,1,1,4), nO*nO)
! T_voov(d,i,k,a) * X_vovv(d,j,c,b) : ik j ! T_voov(d,i,k,a) * X_vovv(d,j,c,b) : ik j
call dgemm('T','N', nO*nO, nO, nV, 1.d0, & call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,a), nV, X_vovv(1,1,c,b), nV, 1.d0, W_ikj(1,1,1,1), nO*nO)
T_voov(1,1,1,a), nV, X_vovv(1,1,c,b), nV, 1.d0, W_ikj, nO*nO) call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,c), nV, X_vovv(1,1,a,b), nV, 1.d0, W_ikj(1,1,1,2), nO*nO)
call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,b), nV, X_vovv(1,1,a,c), nV, 1.d0, W_ikj(1,1,1,3), nO*nO)
call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,c), nV, X_vovv(1,1,b,a), nV, 1.d0, W_ikj(1,1,1,4), nO*nO)
deallocate(X) deallocate(X)
allocate(X(nO,nO,nO,2)) allocate(X(nO,nO,nO,3))
do k=1,nO do k=1,nO
do j=1,nO do j=1,nO
do l=1,nO do l=1,nO
X(l,j,k,1) = X_ooov(l,k,j,b) X(l,j,k,1) = X_ooov(l,k,j,b)
! X(l,i,j,2) = X_ooov(l,j,i,a)
X(l,j,k,2) = X_ooov(l,k,j,a) X(l,j,k,2) = X_ooov(l,k,j,a)
! X(l,i,k,2) = X_ooov(l,k,i,a) X(l,j,k,3) = X_ooov(l,k,j,c)
enddo enddo
enddo enddo
enddo enddo
! - T_oovv(l,i,a,b) * X_ooov(l,j,k,c) : i jk ! - T_oovv(l,i,a,b) * X_ooov(l,j,k,c) : i jk
call dgemm('T','N', nO, nO*nO, nO, -1.d0, & call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,a,b), nO, X_ooov(1,1,1,c), nO, 1.d0, W_abc, nO)
T_oovv(1,1,a,b), nO, X_ooov(1,1,1,c), nO, 1.d0, W_abc, nO) call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,c,b), nO, X_ooov(1,1,1,a), nO, 1.d0, W_cba, nO)
call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,b,c), nO, X_ooov(1,1,1,a), nO, 1.d0, W_bca, nO)
call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,c,a), nO, X_ooov(1,1,1,b), nO, 1.d0, W_cab, nO)
! - T_oovv(l,i,a,c) * X_ooov(l,k,j,b) : i kj ! - T_oovv(l,i,a,c) * X_ooov(l,k,j,b) : i kj
call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,a,c), nO, X(1,1,1,1), nO, 1.d0, W_abc, nO)
call dgemm('T','N', nO, nO*nO, nO, -1.d0, & call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,c,a), nO, X(1,1,1,1), nO, 1.d0, W_cba, nO)
T_oovv(1,1,a,c), nO, X(1,1,1,1), nO, 1.d0, W_abc, nO) call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,b,a), nO, X(1,1,1,3), nO, 1.d0, W_bca, nO)
call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,c,b), nO, X(1,1,1,2), nO, 1.d0, W_cab, nO)
! - X_ooov(l,i,j,b) * T_oovv(l,k,c,a) : ij k ! - X_ooov(l,i,j,b) * T_oovv(l,k,c,a) : ij k
call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,b), nO, T_oovv(1,1,c,a), nO, 1.d0, W_abc, nO*nO)
call dgemm('T','N', nO*nO, nO, nO, -1.d0, & call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,b), nO, T_oovv(1,1,a,c), nO, 1.d0, W_cba, nO*nO)
X_ooov(1,1,1,b), nO, T_oovv(1,1,c,a), nO, 1.d0, W_abc, nO*nO) call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,c), nO, T_oovv(1,1,a,b), nO, 1.d0, W_bca, nO*nO)
call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,a), nO, T_oovv(1,1,b,c), nO, 1.d0, W_cab, nO*nO)
! - X_ooov(l,j,i,a) * T_oovv(l,k,c,b) : ji k ! - X_ooov(l,j,i,a) * T_oovv(l,k,c,b) : ji k
call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,2), nO, T_oovv(1,1,c,b), nO, 1.d0, W_abc, nO*nO)
call dgemm('T','N', nO*nO, nO, nO, -1.d0, & call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,3), nO, T_oovv(1,1,a,b), nO, 1.d0, W_cba, nO*nO)
X(1,1,1,2), nO, T_oovv(1,1,c,b), nO, 1.d0, W_abc, nO*nO) call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,1), nO, T_oovv(1,1,a,c), nO, 1.d0, W_bca, nO*nO)
call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,3), nO, T_oovv(1,1,b,a), nO, 1.d0, W_cab, nO*nO)
! - X_ooov(l,k,i,a) * T_oovv(l,j,b,c) : ki j ! - X_ooov(l,k,i,a) * T_oovv(l,j,b,c) : ki j
call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,2), nO, T_oovv(1,1,b,c), nO, 1.d0, W_ikj(1,1,1,1), nO*nO)
call dgemm('T','N', nO*nO, nO, nO, -1.d0, & call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,3), nO, T_oovv(1,1,b,a), nO, 1.d0, W_ikj(1,1,1,2), nO*nO)
X(1,1,1,2), nO, T_oovv(1,1,b,c), nO, 1.d0, W_ikj, nO*nO) call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,1), nO, T_oovv(1,1,c,a), nO, 1.d0, W_ikj(1,1,1,3), nO*nO)
call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,3), nO, T_oovv(1,1,a,b), nO, 1.d0, W_ikj(1,1,1,4), nO*nO)
! - X_ooov(l,i,k,c) * T_oovv(l,j,b,a) : ik j ! - X_ooov(l,i,k,c) * T_oovv(l,j,b,a) : ik j
call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,c), nO, T_oovv(1,1,b,a), nO, 1.d0, W_ikj(1,1,1,1), nO*nO)
call dgemm('T','N', nO*nO, nO, nO, -1.d0, & call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,a), nO, T_oovv(1,1,b,c), nO, 1.d0, W_ikj(1,1,1,2), nO*nO)
X_ooov(1,1,1,c), nO, T_oovv(1,1,b,a), nO, 1.d0, W_ikj, nO*nO) call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,a), nO, T_oovv(1,1,c,b), nO, 1.d0, W_ikj(1,1,1,3), nO*nO)
call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,b), nO, T_oovv(1,1,a,c), nO, 1.d0, W_ikj(1,1,1,4), nO*nO)
do k=1,nO do k=1,nO
do j=1,nO do j=1,nO
do i=1,nO do i=1,nO
W_abc(i,j,k) = W_abc(i,j,k) + W_ikj(i,k,j) W_abc(i,j,k) = W_abc(i,j,k) + W_ikj(i,k,j,1)
W_cba(i,j,k) = W_cba(i,j,k) + W_ikj(i,k,j,2)
W_bca(i,j,k) = W_bca(i,j,k) + W_ikj(i,k,j,3)
W_cab(i,j,k) = W_cab(i,j,k) + W_ikj(i,k,j,4)
enddo enddo
enddo enddo
enddo enddo