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Working on CCSD GPU

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Anthony Scemama 2024-07-08 12:44:32 +02:00
parent 5b1e5f84e6
commit f09e91cb22
2 changed files with 392 additions and 483 deletions
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1
src/ccsd/ccsd_space_orb_sub.irp.f
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@ -215,6 +215,7 @@ subroutine run_ccsd_space_orb
call compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv, &
d_cc_space_v_oovv, d_cc_space_v_vooo, d_cc_space_v_oooo, d_cc_space_v_oovo, d_cc_space_v_ovvo, d_cc_space_v_ovoo, &
d_cc_space_v_ovov, d_cc_space_v_vvoo, d_cc_space_v_oo_chol, d_cc_space_v_ov_chol, d_cc_space_v_vo_chol, d_cc_space_v_vv_chol, &
d_cc_space_f_vo, &
r2, max_r2)
else
call compute_H_oo(nO,nV,t1%f,t2%f,tau%f,H_oo%f)

874
src/ccsd/ccsd_space_orb_sub_chol.irp.f
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