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Removed collapse in ccsd

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This commit is contained in:
Anthony Scemama 2023-05-15 19:37:34 +02:00
parent df07c65980
commit 7381405479
3 changed files with 93 additions and 97 deletions
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142
src/ccsd/ccsd_space_orb_sub.irp.f
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@ -109,7 +109,7 @@ subroutine run_ccsd_space_orb
call update_t1(nO,nV,cc_space_f_o,cc_space_f_v,r1,t1) call update_t1(nO,nV,cc_space_f_o,cc_space_f_v,r1,t1)
call update_t2(nO,nV,cc_space_f_o,cc_space_f_v,r2,t2) call update_t2(nO,nV,cc_space_f_o,cc_space_f_v,r2,t2)
else else
print*,'Unkonw cc_method_method: '//cc_update_method print*,'Unkown cc_method_method: '//cc_update_method
endif endif
call update_tau_space(nO,nV,t1,t2,tau) call update_tau_space(nO,nV,t1,t2,tau)
@ -211,8 +211,8 @@ subroutine ccsd_energy_space(nO,nV,tau,t1,energy)
!$omp default(none) !$omp default(none)
e = 0d0 e = 0d0
!$omp do !$omp do
do i = 1, nO
do a = 1, nV do a = 1, nV
do i = 1, nO
e = e + 2d0 * cc_space_f_vo(a,i) * t1(i,a) e = e + 2d0 * cc_space_f_vo(a,i) * t1(i,a)
enddo enddo
enddo enddo
@ -255,7 +255,7 @@ subroutine update_tau_space(nO,nV,t1,t2,tau)
!$OMP SHARED(nO,nV,tau,t2,t1) & !$OMP SHARED(nO,nV,tau,t2,t1) &
!$OMP PRIVATE(i,j,a,b) & !$OMP PRIVATE(i,j,a,b) &
!$OMP DEFAULT(NONE) !$OMP DEFAULT(NONE)
!$OMP DO collapse(3) !$OMP DO
do b = 1, nV do b = 1, nV
do a = 1, nV do a = 1, nV
do j = 1, nO do j = 1, nO
@ -373,7 +373,7 @@ subroutine compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
!$omp shared(nO,nV,X_voov,t2,t1) & !$omp shared(nO,nV,X_voov,t2,t1) &
!$omp private(u,beta,i,a) & !$omp private(u,beta,i,a) &
!$omp default(none) !$omp default(none)
!$omp do collapse(3) !$omp do
do beta = 1, nV do beta = 1, nV
do u = 1, nO do u = 1, nO
do i = 1, nO do i = 1, nO
@ -412,7 +412,7 @@ subroutine compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
!$omp shared(nO,nV,cc_space_v_ovov,cc_space_v_voov,X_ovov) & !$omp shared(nO,nV,cc_space_v_ovov,cc_space_v_voov,X_ovov) &
!$omp private(u,beta,i,a) & !$omp private(u,beta,i,a) &
!$omp default(none) !$omp default(none)
!$omp do collapse(3) !$omp do
do beta = 1, nV do beta = 1, nV
do u = 1, nO do u = 1, nO
do a = 1, nv do a = 1, nv
@ -452,7 +452,7 @@ subroutine compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
!$omp shared(nO,nV,cc_space_v_vvov,W_vvov,T_vvoo,tau) & !$omp shared(nO,nV,cc_space_v_vvov,W_vvov,T_vvoo,tau) &
!$omp private(b,beta,i,a) & !$omp private(b,beta,i,a) &
!$omp default(none) !$omp default(none)
!$omp do collapse(3) !$omp do
do beta = 1, nV do beta = 1, nV
do i = 1, nO do i = 1, nO
do b = 1, nV do b = 1, nV
@ -464,11 +464,11 @@ subroutine compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
enddo enddo
!$omp end do nowait !$omp end do nowait
!$omp do collapse(3) !$omp do
do u = 1, nO
do i = 1, nO do i = 1, nO
do b = 1, nV do b = 1, nV
do a = 1, nV do a = 1, nV
do u = 1, nO
T_vvoo(a,b,i,u) = tau(i,u,a,b) T_vvoo(a,b,i,u) = tau(i,u,a,b)
enddo enddo
enddo enddo
@ -504,8 +504,8 @@ subroutine compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
!$omp shared(nO,nV,cc_space_v_vooo,W_oovo) & !$omp shared(nO,nV,cc_space_v_vooo,W_oovo) &
!$omp private(u,a,i,j) & !$omp private(u,a,i,j) &
!$omp default(none) !$omp default(none)
!$omp do collapse(3)
do u = 1, nO do u = 1, nO
!$omp do
do a = 1, nV do a = 1, nV
do j = 1, nO do j = 1, nO
do i = 1, nO do i = 1, nO
@ -513,8 +513,8 @@ subroutine compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
enddo enddo
enddo enddo
enddo enddo
!$omp end do nowait
enddo enddo
!$omp end do
!$omp end parallel !$omp end parallel
call dgemm('T','N', nO, nV, nO*nO*nV, & call dgemm('T','N', nO, nV, nO*nO*nV, &
@ -527,9 +527,7 @@ subroutine compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
max_r1 = 0d0 max_r1 = 0d0
do a = 1, nV do a = 1, nV
do i = 1, nO do i = 1, nO
if (dabs(r1(i,a)) > max_r1) then max_r1 = max(dabs(r1(i,a)), max_r1)
max_r1 = dabs(r1(i,a))
endif
enddo enddo
enddo enddo
@ -657,7 +655,7 @@ subroutine compute_H_vv(nO,nV,t1,t2,tau,H_vv)
! H_vv(a,beta) = H_vv(a,beta) - cc_space_w_vvoo(a,b,i,j) * tau(i,j,beta,b) ! H_vv(a,beta) = H_vv(a,beta) - cc_space_w_vvoo(a,b,i,j) * tau(i,j,beta,b)
! H_vv(a,beta) = H_vv(a,beta) - cc_space_w_vvoo(a,b,i,j) * tmp_tau(b,i,j,beta) ! H_vv(a,beta) = H_vv(a,beta) - cc_space_w_vvoo(a,b,i,j) * tmp_tau(b,i,j,beta)
!$omp do collapse(3) !$omp do
do beta = 1, nV do beta = 1, nV
do j = 1, nO do j = 1, nO
do i = 1, nO do i = 1, nO
@ -727,7 +725,7 @@ subroutine compute_H_vo(nO,nV,t1,t2,H_vo)
! H_vo(a,i) = H_vo(a,i) + cc_space_w_vvoo(a,b,i,j) * t1(j,b) ! H_vo(a,i) = H_vo(a,i) + cc_space_w_vvoo(a,b,i,j) * t1(j,b)
! H_vo(a,i) = H_vo(a,i) + w(a,i,j,b) * t1(j,b) ! H_vo(a,i) = H_vo(a,i) + w(a,i,j,b) * t1(j,b)
!$omp do collapse(3) !$omp do
do b = 1, nV do b = 1, nV
do j = 1, nO do j = 1, nO
do i = 1, nO do i = 1, nO
@ -787,7 +785,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
!$omp shared(nO,nV,r2,cc_space_v_oovv) & !$omp shared(nO,nV,r2,cc_space_v_oovv) &
!$omp private(u,v,gam,beta) & !$omp private(u,v,gam,beta) &
!$omp default(none) !$omp default(none)
!$omp do collapse(3) !$omp do
do gam = 1, nV do gam = 1, nV
do beta = 1, nV do beta = 1, nV
do v = 1, nO do v = 1, nO
@ -863,7 +861,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
!$omp shared(nO,nV,t2,X_oovv) & !$omp shared(nO,nV,t2,X_oovv) &
!$omp private(u,v,gam,a) & !$omp private(u,v,gam,a) &
!$omp default(none) !$omp default(none)
!$omp do collapse(3) !$omp do
do a = 1, nV do a = 1, nV
do gam = 1, nV do gam = 1, nV
do v = 1, nO do v = 1, nO
@ -885,7 +883,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
!$omp shared(nO,nV,r2,Y_oovv) & !$omp shared(nO,nV,r2,Y_oovv) &
!$omp private(u,v,gam,beta) & !$omp private(u,v,gam,beta) &
!$omp default(none) !$omp default(none)
!$omp do collapse(3) !$omp do
do gam = 1, nV do gam = 1, nV
do beta = 1, nV do beta = 1, nV
do v = 1, nO do v = 1, nO
@ -921,7 +919,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
!$omp shared(nO,nV,r2,X_oovv) & !$omp shared(nO,nV,r2,X_oovv) &
!$omp private(u,v,gam,beta) & !$omp private(u,v,gam,beta) &
!$omp default(none) !$omp default(none)
!$omp do collapse(3) !$omp do
do gam = 1, nV do gam = 1, nV
do beta = 1, nV do beta = 1, nV
do v = 1, nO do v = 1, nO
@ -957,7 +955,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
!$omp shared(nO,nV,X_vovv,cc_space_v_ovvv) & !$omp shared(nO,nV,X_vovv,cc_space_v_ovvv) &
!$omp private(u,a,gam,beta) & !$omp private(u,a,gam,beta) &
!$omp default(none) !$omp default(none)
!$omp do collapse(3) !$omp do
do gam = 1, nV do gam = 1, nV
do beta = 1, nV do beta = 1, nV
do u = 1, nO do u = 1, nO
@ -979,7 +977,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
!$omp shared(nO,nV,r2,Y_oovv) & !$omp shared(nO,nV,r2,Y_oovv) &
!$omp private(u,v,gam,beta) & !$omp private(u,v,gam,beta) &
!$omp default(none) !$omp default(none)
!$omp do collapse(3) !$omp do
do gam = 1, nV do gam = 1, nV
do beta = 1, nV do beta = 1, nV
do v = 1, nO do v = 1, nO
@ -1014,8 +1012,8 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
!$omp shared(nO,nV,X_vovo,cc_space_v_ovov) & !$omp shared(nO,nV,X_vovo,cc_space_v_ovov) &
!$omp private(u,v,gam,i) & !$omp private(u,v,gam,i) &
!$omp default(none) !$omp default(none)
!$omp do collapse(3)
do i = 1, nO do i = 1, nO
!$omp do
do gam = 1, nV do gam = 1, nV
do u = 1, nO do u = 1, nO
do a = 1, nV do a = 1, nV
@ -1023,8 +1021,8 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
enddo enddo
enddo enddo
enddo enddo
!$omp end do nowait
enddo enddo
!$omp end do
!$omp end parallel !$omp end parallel
call dgemm('N','N',nV*nO*nV,nV,nO, & call dgemm('N','N',nV*nO*nV,nV,nO, &
@ -1041,7 +1039,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
!$omp shared(nO,nV,r2,X_oovv) & !$omp shared(nO,nV,r2,X_oovv) &
!$omp private(u,v,gam,beta) & !$omp private(u,v,gam,beta) &
!$omp default(none) !$omp default(none)
!$omp do collapse(3) !$omp do
do gam = 1, nV do gam = 1, nV
do beta = 1, nV do beta = 1, nV
do v = 1, nO do v = 1, nO
@ -1079,7 +1077,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
!$omp shared(nO,nV,r2,X_oovv) & !$omp shared(nO,nV,r2,X_oovv) &
!$omp private(u,v,gam,beta) & !$omp private(u,v,gam,beta) &
!$omp default(none) !$omp default(none)
!$omp do collapse(3) !$omp do
do gam = 1, nV do gam = 1, nV
do beta = 1, nV do beta = 1, nV
do v = 1, nO do v = 1, nO
@ -1116,8 +1114,8 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
!$omp shared(nO,nV,X_vovo,cc_space_v_ovvo) & !$omp shared(nO,nV,X_vovo,cc_space_v_ovvo) &
!$omp private(a,v,gam,i) & !$omp private(a,v,gam,i) &
!$omp default(none) !$omp default(none)
!$omp do collapse(3)
do i = 1, nO do i = 1, nO
!$omp do
do gam = 1, nV do gam = 1, nV
do v = 1, nO do v = 1, nO
do a = 1, nV do a = 1, nV
@ -1125,8 +1123,8 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
enddo enddo
enddo enddo
enddo enddo
!$omp end do nowait
enddo enddo
!$omp end do
!$omp end parallel !$omp end parallel
call dgemm('N','N',nO,nO*nV*nO,nV, & call dgemm('N','N',nO,nO*nV*nO,nV, &
@ -1143,7 +1141,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
!$omp shared(nO,nV,r2,X_oovv) & !$omp shared(nO,nV,r2,X_oovv) &
!$omp private(u,v,gam,beta) & !$omp private(u,v,gam,beta) &
!$omp default(none) !$omp default(none)
!$omp do collapse(3) !$omp do
do gam = 1, nV do gam = 1, nV
do beta = 1, nV do beta = 1, nV
do v = 1, nO do v = 1, nO
@ -1182,19 +1180,19 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
!$omp shared(nO,nV,X_ovvo,Y_voov,K1,J1,t2) & !$omp shared(nO,nV,X_ovvo,Y_voov,K1,J1,t2) &
!$omp private(u,v,gam,beta,i,a) & !$omp private(u,v,gam,beta,i,a) &
!$omp default(none) !$omp default(none)
!$omp do collapse(3)
do i = 1, nO do i = 1, nO
!$omp do
do a = 1, nV do a = 1, nV
do beta = 1, nV do beta = 1, nV
do u = 1, nO do u = 1, nO
X_ovvo(u,beta,a,i) = 0.5d0 * (2d0 * J1(u,a,beta,i) - K1(u,a,i,beta)) X_ovvo(u,beta,a,i) = (J1(u,a,beta,i) - 0.5d0 * K1(u,a,i,beta))
enddo
enddo enddo
enddo enddo
enddo enddo
!$omp end do nowait !$omp end do nowait
enddo
!$omp do collapse(3) !$omp do
do gam = 1, nV do gam = 1, nV
do v = 1, nO do v = 1, nO
do i = 1, nO do i = 1, nO
@ -1216,7 +1214,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
!$omp shared(nO,nV,r2,Z_ovov) & !$omp shared(nO,nV,r2,Z_ovov) &
!$omp private(u,v,gam,beta) & !$omp private(u,v,gam,beta) &
!$omp default(none) !$omp default(none)
!$omp do collapse(3) !$omp do
do gam = 1, nV do gam = 1, nV
do beta = 1, nV do beta = 1, nV
do v = 1, nO do v = 1, nO
@ -1252,7 +1250,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
!$omp shared(nO,nV,r2,K1,X_ovov,Y_ovov,t2) & !$omp shared(nO,nV,r2,K1,X_ovov,Y_ovov,t2) &
!$omp private(u,a,i,beta,gam) & !$omp private(u,a,i,beta,gam) &
!$omp default(none) !$omp default(none)
!$omp do collapse(3) !$omp do
do beta = 1, nV do beta = 1, nV
do u = 1, nO do u = 1, nO
do a = 1, nV do a = 1, nV
@ -1264,7 +1262,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
enddo enddo
!$omp end do nowait !$omp end do nowait
!$omp do collapse(3) !$omp do
do gam = 1, nV do gam = 1, nV
do v = 1, nO do v = 1, nO
do a = 1, nV do a = 1, nV
@ -1286,7 +1284,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
!$omp shared(nO,nV,r2,Z_ovov) & !$omp shared(nO,nV,r2,Z_ovov) &
!$omp private(u,v,gam,beta) & !$omp private(u,v,gam,beta) &
!$omp default(none) !$omp default(none)
!$omp do collapse(3) !$omp do
do gam = 1, nV do gam = 1, nV
do beta = 1, nV do beta = 1, nV
do v = 1, nO do v = 1, nO
@ -1319,7 +1317,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
!$omp shared(nO,nV,K1,X_ovov,Z_ovov,t2) & !$omp shared(nO,nV,K1,X_ovov,Z_ovov,t2) &
!$omp private(u,v,gam,beta,i,a) & !$omp private(u,v,gam,beta,i,a) &
!$omp default(none) !$omp default(none)
!$omp do collapse(3) !$omp do
do a = 1, nV do a = 1, nV
do i = 1, nO do i = 1, nO
do gam = 1, nV do gam = 1, nV
@ -1331,7 +1329,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
enddo enddo
!$omp end do nowait !$omp end do nowait
!$omp do collapse(3) !$omp do
do beta = 1, nV do beta = 1, nV
do v = 1, nO do v = 1, nO
do a = 1, nV do a = 1, nV
@ -1353,7 +1351,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
!$omp shared(nO,nV,r2,Z_ovov) & !$omp shared(nO,nV,r2,Z_ovov) &
!$omp private(u,v,gam,beta) & !$omp private(u,v,gam,beta) &
!$omp default(none) !$omp default(none)
!$omp do collapse(3) !$omp do
do gam = 1, nV do gam = 1, nV
do beta = 1, nV do beta = 1, nV
do v = 1, nO do v = 1, nO
@ -1373,7 +1371,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
!$omp shared(nO,nV,r2) & !$omp shared(nO,nV,r2) &
!$omp private(i,j,a,b) & !$omp private(i,j,a,b) &
!$omp default(none) !$omp default(none)
!$omp do collapse(3) !$omp do
do b = 1, nV do b = 1, nV
do a = 1, nV do a = 1, nV
do j = 1, nO do j = 1, nO
@ -1391,9 +1389,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
do a = 1, nV do a = 1, nV
do j = 1, nO do j = 1, nO
do i = 1, nO do i = 1, nO
if (dabs(r2(i,j,a,b)) > max_r2) then max_r2 = max(r2(i,j,a,b), max_r2)
max_r2 = dabs(r2(i,j,a,b))
endif
enddo enddo
enddo enddo
enddo enddo
@ -1448,7 +1444,7 @@ subroutine compute_A1(nO,nV,t1,t2,tau,A1)
!$omp shared(nO,nV,A1,cc_space_v_oooo,cc_space_v_ovoo,X_vooo) & !$omp shared(nO,nV,A1,cc_space_v_oooo,cc_space_v_ovoo,X_vooo) &
!$omp private(u,v,i,j) & !$omp private(u,v,i,j) &
!$omp default(none) !$omp default(none)
!$omp do collapse(3) !$omp do collapse(2)
do j = 1, nO do j = 1, nO
do i = 1, nO do i = 1, nO
do v = 1, nO do v = 1, nO
@ -1462,7 +1458,7 @@ subroutine compute_A1(nO,nV,t1,t2,tau,A1)
! A1(u,v,i,j) += cc_space_v_ovoo(u,a,i,j) * t1(v,a) & ! A1(u,v,i,j) += cc_space_v_ovoo(u,a,i,j) * t1(v,a) &
!$omp do collapse(3) !$omp do collapse(2)
do j = 1, nO do j = 1, nO
do i = 1, nO do i = 1, nO
do u = 1, nO do u = 1, nO
@ -1484,7 +1480,7 @@ subroutine compute_A1(nO,nV,t1,t2,tau,A1)
!$omp shared(nO,nV,A1,Y_oooo) & !$omp shared(nO,nV,A1,Y_oooo) &
!$omp private(u,v,i,j) & !$omp private(u,v,i,j) &
!$omp default(none) !$omp default(none)
!$omp do collapse(3) !$omp do collapse(2)
do j = 1, nO do j = 1, nO
do i = 1, nO do i = 1, nO
do v = 1, nO do v = 1, nO
@ -1553,7 +1549,7 @@ subroutine compute_B1(nO,nV,t1,t2,B1)
!$omp shared(nO,nV,B1,cc_space_v_vvvv,cc_space_v_vvov,X_vvvo) & !$omp shared(nO,nV,B1,cc_space_v_vvvv,cc_space_v_vvov,X_vvvo) &
!$omp private(a,b,beta,gam) & !$omp private(a,b,beta,gam) &
!$omp default(none) !$omp default(none)
!$omp do collapse(3) !$omp do
do gam = 1, nV do gam = 1, nV
do beta = 1, nV do beta = 1, nV
do b = 1, nV do b = 1, nV
@ -1564,8 +1560,8 @@ subroutine compute_B1(nO,nV,t1,t2,B1)
enddo enddo
enddo enddo
!$omp end do nowait !$omp end do nowait
!$omp do collapse(3)
do i = 1, nO do i = 1, nO
!$omp do
do gam = 1, nV do gam = 1, nV
do b = 1, nV do b = 1, nV
do a = 1, nV do a = 1, nV
@ -1573,8 +1569,8 @@ subroutine compute_B1(nO,nV,t1,t2,B1)
enddo enddo
enddo enddo
enddo enddo
!$omp end do nowait
enddo enddo
!$omp end do
!$omp end parallel !$omp end parallel
! B1(a,b,beta,gam) -= cc_space_v_vvvo(a,b,beta,i) * t1(i,gam) & ! B1(a,b,beta,gam) -= cc_space_v_vvvo(a,b,beta,i) * t1(i,gam) &
@ -1594,7 +1590,7 @@ subroutine compute_B1(nO,nV,t1,t2,B1)
!$omp shared(nV,B1,Y_vvvv) & !$omp shared(nV,B1,Y_vvvv) &
!$omp private(a,b,beta,gam) & !$omp private(a,b,beta,gam) &
!$omp default(none) !$omp default(none)
!$omp do collapse(3) !$omp do
do gam = 1, nV do gam = 1, nV
do beta = 1, nV do beta = 1, nV
do b = 1, nV do b = 1, nV
@ -1658,7 +1654,7 @@ subroutine compute_g_occ(nO,nV,t1,t2,H_oo,g_occ)
enddo enddo
!$omp end do !$omp end do
!$omp do collapse(1) !$omp do
do i = 1, nO do i = 1, nO
do j = 1, nO do j = 1, nO
do a = 1, nV do a = 1, nV
@ -1720,7 +1716,7 @@ subroutine compute_g_vir(nO,nV,t1,t2,H_vv,g_vir)
enddo enddo
!$omp end do !$omp end do
!$omp do collapse(1) !$omp do
do beta = 1, nV do beta = 1, nV
do i = 1, nO do i = 1, nO
do b = 1, nV do b = 1, nV
@ -1788,8 +1784,8 @@ subroutine compute_J1(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvvo,v_vvoo,J1)
!$omp shared(nO,nV,J1,v_ovvo,v_ovoo,X_ovoo) & !$omp shared(nO,nV,J1,v_ovvo,v_ovoo,X_ovoo) &
!$omp private(i,j,a,u,beta) & !$omp private(i,j,a,u,beta) &
!$omp default(none) !$omp default(none)
!$omp do collapse(3)
do i = 1, nO do i = 1, nO
!$omp do
do beta = 1, nV do beta = 1, nV
do a = 1, nV do a = 1, nV
do u = 1, nO do u = 1, nO
@ -1797,10 +1793,10 @@ subroutine compute_J1(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvvo,v_vvoo,J1)
enddo enddo
enddo enddo
enddo enddo
enddo
!$omp end do nowait !$omp end do nowait
enddo
!$omp do collapse(3) !$omp do collapse(2)
do j = 1, nO do j = 1, nO
do i = 1, nO do i = 1, nO
do a = 1, nV do a = 1, nV
@ -1822,8 +1818,8 @@ subroutine compute_J1(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvvo,v_vvoo,J1)
!$omp shared(nO,nV,J1,Y_ovov) & !$omp shared(nO,nV,J1,Y_ovov) &
!$omp private(i,beta,a,u) & !$omp private(i,beta,a,u) &
!$omp default(none) !$omp default(none)
!$omp do collapse(3)
do i = 1, nO do i = 1, nO
!$omp do
do beta = 1, nV do beta = 1, nV
do a = 1, nV do a = 1, nV
do u = 1, nO do u = 1, nO
@ -1831,8 +1827,8 @@ subroutine compute_J1(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvvo,v_vvoo,J1)
enddo enddo
enddo enddo
enddo enddo
!$omp end do nowait
enddo enddo
!$omp end do
!$omp end parallel !$omp end parallel
deallocate(X_ovoo) deallocate(X_ovoo)
@ -1849,7 +1845,7 @@ subroutine compute_J1(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvvo,v_vvoo,J1)
!$omp shared(nO,nV,t2,t1,Y_ovov,X_voov,v_vvoo) & !$omp shared(nO,nV,t2,t1,Y_ovov,X_voov,v_vvoo) &
!$omp private(i,beta,a,u,b,j) & !$omp private(i,beta,a,u,b,j) &
!$omp default(none) !$omp default(none)
!$omp do collapse(3) !$omp do
do b = 1, nV do b = 1, nV
do j = 1, nO do j = 1, nO
do beta = 1, nV do beta = 1, nV
@ -1861,7 +1857,7 @@ subroutine compute_J1(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvvo,v_vvoo,J1)
enddo enddo
!$omp end do nowait !$omp end do nowait
!$omp do collapse(3) !$omp do
do b = 1, nV do b = 1, nV
do j = 1, nO do j = 1, nO
do i = 1, nO do i = 1, nO
@ -1886,8 +1882,8 @@ subroutine compute_J1(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvvo,v_vvoo,J1)
!$omp shared(nO,nV,J1,Z_ovvo,t2,Y_vovo,v_vvoo,X_ovvo) & !$omp shared(nO,nV,J1,Z_ovvo,t2,Y_vovo,v_vvoo,X_ovvo) &
!$omp private(i,beta,a,u,j,b) & !$omp private(i,beta,a,u,j,b) &
!$omp default(none) !$omp default(none)
!$omp do collapse(3)
do i = 1, nO do i = 1, nO
!$omp do
do beta = 1, nV do beta = 1, nV
do a = 1, nV do a = 1, nV
do u = 1, nO do u = 1, nO
@ -1895,12 +1891,12 @@ subroutine compute_J1(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvvo,v_vvoo,J1)
enddo enddo
enddo enddo
enddo enddo
enddo
!$omp end do nowait !$omp end do nowait
enddo
!+ 0.5d0 * (2d0 * cc_space_v_vvoo(a,b,i,j) - cc_space_v_vvoo(b,a,i,j)) * t2(u,j,beta,b) !+ 0.5d0 * (2d0 * cc_space_v_vvoo(a,b,i,j) - cc_space_v_vvoo(b,a,i,j)) * t2(u,j,beta,b)
!$omp do collapse(3)
do j = 1, nO do j = 1, nO
!$omp do
do b = 1, nV do b = 1, nV
do i = 1, nO do i = 1, nO
do a = 1, nV do a = 1, nV
@ -1908,11 +1904,11 @@ subroutine compute_J1(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvvo,v_vvoo,J1)
enddo enddo
enddo enddo
enddo enddo
enddo
!$omp end do nowait !$omp end do nowait
enddo
!$omp do collapse(3)
do j = 1, nO do j = 1, nO
!$omp do
do b = 1, nV do b = 1, nV
do beta = 1, nV do beta = 1, nV
do u = 1, nO do u = 1, nO
@ -1920,8 +1916,8 @@ subroutine compute_J1(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvvo,v_vvoo,J1)
enddo enddo
enddo enddo
enddo enddo
!$omp end do nowait
enddo enddo
!$omp end do
!$omp end parallel !$omp end parallel
call dgemm('N','T',nO*nV,nV*nO,nV*nO, & call dgemm('N','T',nO*nV,nV*nO,nV*nO, &
@ -1933,8 +1929,8 @@ subroutine compute_J1(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvvo,v_vvoo,J1)
!$omp shared(nO,nV,J1,Z_ovvo) & !$omp shared(nO,nV,J1,Z_ovvo) &
!$omp private(i,beta,a,u) & !$omp private(i,beta,a,u) &
!$omp default(none) !$omp default(none)
!$omp do collapse(3)
do i = 1, nO do i = 1, nO
!$omp do
do beta = 1, nV do beta = 1, nV
do a = 1, nV do a = 1, nV
do u = 1, nO do u = 1, nO
@ -1942,8 +1938,8 @@ subroutine compute_J1(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvvo,v_vvoo,J1)
enddo enddo
enddo enddo
enddo enddo
!$omp end do nowait
enddo enddo
!$omp end do
!$omp end parallel !$omp end parallel
deallocate(X_ovvo,Z_ovvo,Y_ovov) deallocate(X_ovvo,Z_ovvo,Y_ovov)
@ -2003,7 +1999,7 @@ subroutine compute_K1(nO,nV,t1,t2,v_ovoo,v_vvoo,v_ovov,v_vvov,K1)
!$omp shared(nO,nV,K1,X,Y,v_vvoo,v_ovov,t1,t2) & !$omp shared(nO,nV,K1,X,Y,v_vvoo,v_ovov,t1,t2) &
!$omp private(i,beta,a,u,j,b) & !$omp private(i,beta,a,u,j,b) &
!$omp default(none) !$omp default(none)
!$omp do collapse(3) !$omp do
do beta = 1, nV do beta = 1, nV
do i = 1, nO do i = 1, nO
do a = 1, nV do a = 1, nV
@ -2015,8 +2011,8 @@ subroutine compute_K1(nO,nV,t1,t2,v_ovoo,v_vvoo,v_ovov,v_vvov,K1)
enddo enddo
!$omp end do nowait !$omp end do nowait
!$omp do collapse(3)
do i = 1, nO do i = 1, nO
!$omp do
do a = 1, nV do a = 1, nV
do j = 1, nO do j = 1, nO
do b = 1, nV do b = 1, nV
@ -2024,11 +2020,11 @@ subroutine compute_K1(nO,nV,t1,t2,v_ovoo,v_vvoo,v_ovov,v_vvov,K1)
enddo enddo
enddo enddo
enddo enddo
enddo
!$omp end do nowait !$omp end do nowait
enddo
!$omp do collapse(3)
do j = 1, nO do j = 1, nO
!$omp do
do b = 1, nV do b = 1, nV
do beta = 1, nV do beta = 1, nV
do u = 1, nO do u = 1, nO
@ -2036,8 +2032,8 @@ subroutine compute_K1(nO,nV,t1,t2,v_ovoo,v_vvoo,v_ovov,v_vvov,K1)
enddo enddo
enddo enddo
enddo enddo
enddo
!$omp end do !$omp end do
enddo
!$omp end parallel !$omp end parallel
call dgemm('N','N',nO*nV*nO,nV,nO, & call dgemm('N','N',nO*nV*nO,nV,nO, &
@ -2060,7 +2056,7 @@ subroutine compute_K1(nO,nV,t1,t2,v_ovoo,v_vvoo,v_ovov,v_vvov,K1)
!$omp shared(nO,nV,K1,Z) & !$omp shared(nO,nV,K1,Z) &
!$omp private(i,beta,a,u) & !$omp private(i,beta,a,u) &
!$omp default(none) !$omp default(none)
!$omp do collapse(3) !$omp do
do beta = 1, nV do beta = 1, nV
do i = 1, nO do i = 1, nO
do a = 1, nV do a = 1, nV

22
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) & !v_vvvo(b,a,d,i) * t2(k,j,c,d) &
!X_vovv(d,i,b,a,i) * T_voov(d,j,c,k) !X_vovv(d,i,b,a,i) * T_voov(d,j,c,k)
!$OMP DO collapse(3) !$OMP DO
do i = 1, nO
do a = 1, nV do a = 1, nV
do b = 1, nV do b = 1, nV
do i = 1, nO
do d = 1, nV do d = 1, nV
X_vovv(d,i,b,a) = v_vvvo(b,a,d,i) X_vovv(d,i,b,a) = v_vvvo(b,a,d,i)
enddo 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 enddo
!$OMP END DO nowait !$OMP END DO nowait
!$OMP DO collapse(3) !$OMP DO
do c = 1, nV
do j = 1, nO do j = 1, nO
do k = 1, nO do k = 1, nO
do c = 1, nV
do d = 1, nV do d = 1, nV
T_voov(d,k,j,c) = t2(k,j,c,d) T_voov(d,k,j,c) = t2(k,j,c,d)
enddo 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) & !v_vooo(c,j,k,l) * t2(i,l,a,b) &
!X_ooov(l,j,k,c) * T_oovv(l,i,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 c = 1, nV
do k = 1, nO do k = 1, nO
do j = 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 enddo
!$OMP END DO nowait !$OMP END DO nowait
!$OMP DO collapse(3) !$OMP DO
do i = 1, nO
do b = 1, nV do b = 1, nV
do a = 1, nV do a = 1, nV
do i = 1, nO
do l = 1, nO do l = 1, nO
T_oovv(l,i,a,b) = t2(i,l,a,b) T_oovv(l,i,a,b) = t2(i,l,a,b)
enddo enddo
@ -89,11 +89,11 @@ 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) & !X_oovv(j,k,b,c) * T1_vo(a,i) &
!$OMP DO collapse(3) !$OMP DO
do c = 1, nV do c = 1, nV
do b = 1, nV do b = 1, nV
do j = 1, nO
do k = 1, nO do k = 1, nO
do j = 1, nO
X_oovv(j,k,b,c) = v_vvoo(b,c,j,k) X_oovv(j,k,b,c) = v_vvoo(b,c,j,k)
enddo enddo
enddo enddo
@ -117,8 +117,8 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
e = 0d0 e = 0d0
!$OMP DO SCHEDULE(dynamic) !$OMP DO SCHEDULE(dynamic)
do a = 1, nV do a = 1, nV
do b = 1, a-1 do b = a+1, nV
do c = 1, b-1 do c = b+1, nV
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)

4
src/utils_cc/update_t.irp.f
View File

@ -22,7 +22,7 @@ subroutine update_t1(nO,nV,f_o,f_v,r1,t1)
!$OMP SHARED(nO,nV,t1,r1,cc_level_shift,f_o,f_v) & !$OMP SHARED(nO,nV,t1,r1,cc_level_shift,f_o,f_v) &
!$OMP PRIVATE(i,a) & !$OMP PRIVATE(i,a) &
!$OMP DEFAULT(NONE) !$OMP DEFAULT(NONE)
!$OMP DO collapse(1) !$OMP DO
do a = 1, nV do a = 1, nV
do i = 1, nO do i = 1, nO
t1(i,a) = t1(i,a) - r1(i,a) / (f_o(i) - f_v(a) - cc_level_shift) t1(i,a) = t1(i,a) - r1(i,a) / (f_o(i) - f_v(a) - cc_level_shift)
@ -57,7 +57,7 @@ subroutine update_t2(nO,nV,f_o,f_v,r2,t2)
!$OMP SHARED(nO,nV,t2,r2,cc_level_shift,f_o,f_v) & !$OMP SHARED(nO,nV,t2,r2,cc_level_shift,f_o,f_v) &
!$OMP PRIVATE(i,j,a,b) & !$OMP PRIVATE(i,j,a,b) &
!$OMP DEFAULT(NONE) !$OMP DEFAULT(NONE)
!$OMP DO collapse(3) !$OMP DO
do b = 1, nV do b = 1, nV
do a = 1, nV do a = 1, nV
do j = 1, nO do j = 1, nO