LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 03:23:29 +01:00
Code Releases Activity

v3 of (T) is fast!
Some checks failed
continuous-integration/drone/push Build is failing
Details

Browse Source
This commit is contained in:
Anthony Scemama 2023-05-14 02:41:34 +02:00
parent d4ba229e6f
commit 2e54537f15
1 changed files with 4 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
src/ccsd/ccsd_t_space_orb_abc.irp.f
View File

@ -115,7 +115,7 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
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 e = 0d0
!$OMP DO !$OMP DO SCHEDULE(dynamic)
do a = 1, nV do a = 1, nV
do b = 1, a-1 do b = 1, a-1
do c = 1, b-1 do c = 1, b-1
@ -142,6 +142,7 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
c = a c = a
do b = 1, nV do b = 1, nV
if (b == c) cycle
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)
@ -159,7 +160,8 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
enddo enddo
enddo enddo
enddo enddo
!$OMP END DO !$OMP END DO NOWAIT
!$OMP CRITICAL !$OMP CRITICAL
energy = energy + e energy = energy + e
!$OMP END CRITICAL !$OMP END CRITICAL