mirror of
https://github.com/QuantumPackage/qp2.git
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
This commit is contained in:
commit
8f60ad42a6
2
configure
vendored
2
configure
vendored
@ -231,7 +231,7 @@ EOF
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EOF
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elif [[ ${PACKAGE} = qmckl ]] ; then
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VERSION=0.5.2
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VERSION=0.5.3
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execute << EOF
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cd "\${QP_ROOT}"/external
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wget https://github.com/TREX-CoE/qmckl/releases/download/v${VERSION}/qmckl-${VERSION}.tar.gz
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@ -49,12 +49,13 @@ if __name__ == '__main__':
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ezfio.set_jastrow_jast_qmckl_type_nucl_num(jastrow['type_num'])
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charges = ezfio.get_nuclei_nucl_charge()
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types = {}
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k = 0
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k = 1
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for c in charges:
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if c not in types:
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types[c] = k
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k += 1
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type_nucl_vector = [types[c] for c in charges]
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print(type_nucl_vector)
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ezfio.set_jastrow_jast_qmckl_type_nucl_vector(type_nucl_vector)
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ezfio.set_jastrow_jast_qmckl_rescale_ee(jastrow['scale_k'])
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ezfio.set_jastrow_jast_qmckl_rescale_en([jastrow['scale_k'] for i in type_nucl_vector])
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@ -74,8 +74,8 @@
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (n, ipoint, tmp_loc_1, tmp_loc_2, tmp_2d, tmp1, tmp2) &
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!$OMP SHARED (mo_num, n_points_final_grid, i, k, &
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!$OMP PRIVATE (k, i, j, m, n, ipoint, tmp_loc_1, tmp_loc_2, tmp_2d, tmp1, tmp2) &
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!$OMP SHARED (mo_num, n_points_final_grid, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
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!$OMP tmp_aux_1, tmp_aux_2, &
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@ -1,13 +1,19 @@
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BEGIN_PROVIDER [ integer*8, qmckl_ctx_jastrow ]
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use qmckl
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use iso_c_binding
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implicit none
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BEGIN_DOC
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! Context for the QMCKL library
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END_DOC
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integer(qmckl_exit_code) :: rc
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logical(c_bool) :: c_true = .True.
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qmckl_ctx_jastrow = qmckl_context_create()
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rc = qmckl_set_jastrow_champ_spin_independent(qmckl_ctx_jastrow, c_true)
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rc = qmckl_check(qmckl_ctx_jastrow, rc)
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if (rc /= QMCKL_SUCCESS) stop -1
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rc = qmckl_set_nucleus_num(qmckl_ctx_jastrow, nucl_num*1_8)
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rc = qmckl_check(qmckl_ctx_jastrow, rc)
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if (rc /= QMCKL_SUCCESS) stop -1
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@ -91,7 +91,7 @@
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print *, ' parameters for nuclei jastrow'
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print *, ' i, Z, j1b_pen, j1b_pen_coef'
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do i = 1, nucl_num
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write(*,"(I4, 2x, 3(E15.7, 2X))"), i, nucl_charge(i), j1b_pen(i), j1b_pen_coef(i)
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write(*,'(I4, 2x, 3(E15.7, 2X))') i, nucl_charge(i), j1b_pen(i), j1b_pen_coef(i)
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enddo
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END_PROVIDER
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