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ECP nuclear gradients
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@abussy
abussy committed Jan 11, 2024
1 parent 644f5a7 commit 48d3695
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Showing 8 changed files with 1,053 additions and 41 deletions.
59 changes: 40 additions & 19 deletions src/core_ppl.F
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Original file line number Diff line number Diff line change
Expand Up @@ -31,8 +31,10 @@ MODULE core_ppl
sgp_potential_type
USE kinds, ONLY: dp,&
int_8
USE libgrpp_integrals, ONLY: libgrpp_local_integral,&
libgrpp_semilocal_integral
USE libgrpp_integrals, ONLY: libgrpp_local_forces_ref,&
libgrpp_local_integrals,&
libgrpp_semilocal_forces_ref,&
libgrpp_semilocal_integrals
USE lri_environment_types, ONLY: lri_kind_type
USE orbital_pointers, ONLY: init_orbital_pointers,&
ncoset
Expand Down Expand Up @@ -475,12 +477,31 @@ SUBROUTINE build_core_ppl(matrix_h, matrix_p, force, virial, calculate_forces, u
hab(:, :, iset, jset), ppl_work, pab(:, :, iset, jset), &
force_a, force_b, ppl_fwork)
ELSE
CPABORT("ECP gradients NYI")

!$OMP CRITICAL(type1)
CALL libgrpp_local_forces_ref(la_max(iset), la_min(iset), npgfa(iset), &
rpgfa(:, iset), zeta(:, iset), &
lb_max(jset), lb_min(jset), npgfb(jset), &
rpgfb(:, jset), zetb(:, jset), &
nexp_ppl, alpha_ppl, cval_ppl(1, :), nct_ppl, &
ppl_radius, rab, dab, rac, dac, dbc, &
hab(:, :, iset, jset), pab(:, :, iset, jset), &
force_a, force_b)
!$OMP END CRITICAL(type1)
END IF

IF (ecp_semi_local) THEN
! semi local ECP part -- forces
CPABORT("ECP gradients NYI")

!$OMP CRITICAL(type2)
CALL libgrpp_semilocal_forces_ref(la_max(iset), la_min(iset), npgfa(iset), &
rpgfa(:, iset), zeta(:, iset), &
lb_max(jset), lb_min(jset), npgfb(jset), &
rpgfb(:, jset), zetb(:, jset), &
slmax, npot, bpot, apot, nrpot, &
ppl_radius, rab, dab, rac, dac, dbc, &
hab(:, :, iset, jset), pab(:, :, iset, jset), &
force_a, force_b)
!$OMP END CRITICAL(type2)
END IF
! *** The derivatives w.r.t. atomic center c are ***
! *** calculated using the translational invariance ***
Expand Down Expand Up @@ -535,26 +556,26 @@ SUBROUTINE build_core_ppl(matrix_h, matrix_p, force, virial, calculate_forces, u
ELSE
!If the local part of the potential is more complex, we need libgrpp
!$OMP CRITICAL(type1)
CALL libgrpp_local_integral(la_max(iset), la_min(iset), npgfa(iset), &
rpgfa(:, iset), zeta(:, iset), &
lb_max(jset), lb_min(jset), npgfb(jset), &
rpgfb(:, jset), zetb(:, jset), &
nexp_ppl, alpha_ppl, cval_ppl(1, :), nct_ppl, &
ppl_radius, rab, dab, rac, dac, dbc, &
hab(:, :, iset, jset))
CALL libgrpp_local_integrals(la_max(iset), la_min(iset), npgfa(iset), &
rpgfa(:, iset), zeta(:, iset), &
lb_max(jset), lb_min(jset), npgfb(jset), &
rpgfb(:, jset), zetb(:, jset), &
nexp_ppl, alpha_ppl, cval_ppl(1, :), nct_ppl, &
ppl_radius, rab, dab, rac, dac, dbc, &
hab(:, :, iset, jset))
!$OMP END CRITICAL(type1)
END IF

IF (ecp_semi_local) THEN
! semi local ECP part
!$OMP CRITICAL(type2)
CALL libgrpp_semilocal_integral(la_max(iset), la_min(iset), npgfa(iset), &
rpgfa(:, iset), zeta(:, iset), &
lb_max(jset), lb_min(jset), npgfb(jset), &
rpgfb(:, jset), zetb(:, jset), &
slmax, npot, bpot, apot, nrpot, &
ppl_radius, rab, dab, rac, dac, dbc, &
hab(:, :, iset, jset))
CALL libgrpp_semilocal_integrals(la_max(iset), la_min(iset), npgfa(iset), &
rpgfa(:, iset), zeta(:, iset), &
lb_max(jset), lb_min(jset), npgfb(jset), &
rpgfb(:, jset), zetb(:, jset), &
slmax, npot, bpot, apot, nrpot, &
ppl_radius, rab, dab, rac, dac, dbc, &
hab(:, :, iset, jset))
!$OMP END CRITICAL(type2)
END IF
END IF
Expand Down

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