BEGIN_PROVIDER [ integer*8, qmckl_ctx_jastrow ] use qmckl use iso_c_binding implicit none BEGIN_DOC ! Context for the QMCKL library END_DOC integer(qmckl_exit_code) :: rc logical(c_bool) :: c_true = .True. qmckl_ctx_jastrow = qmckl_context_create() rc = qmckl_set_jastrow_champ_spin_independent(qmckl_ctx_jastrow, c_true) rc = qmckl_check(qmckl_ctx_jastrow, rc) if (rc /= QMCKL_SUCCESS) stop -1 rc = qmckl_set_nucleus_num(qmckl_ctx_jastrow, nucl_num*1_8) rc = qmckl_check(qmckl_ctx_jastrow, rc) if (rc /= QMCKL_SUCCESS) stop -1 rc = qmckl_set_nucleus_charge(qmckl_ctx_jastrow, nucl_charge, nucl_num*1_8) rc = qmckl_check(qmckl_ctx_jastrow, rc) if (rc /= QMCKL_SUCCESS) stop -1 rc = qmckl_set_nucleus_coord(qmckl_ctx_jastrow, 'T', nucl_coord, nucl_num*3_8) rc = qmckl_check(qmckl_ctx_jastrow, rc) if (rc /= QMCKL_SUCCESS) stop -1 rc = qmckl_set_electron_num(qmckl_ctx_jastrow, 1_8, 1_8) rc = qmckl_check(qmckl_ctx_jastrow, rc) if (rc /= QMCKL_SUCCESS) stop -1 ! Jastrow parameters rc = qmckl_set_jastrow_champ_type_nucl_num(qmckl_ctx_jastrow, 1_8*jast_qmckl_type_nucl_num) rc = qmckl_check(qmckl_ctx_jastrow, rc) if (rc /= QMCKL_SUCCESS) stop -1 rc = qmckl_set_jastrow_champ_type_nucl_vector(qmckl_ctx_jastrow, 1_8*jast_qmckl_type_nucl_vector-1_8, 1_8*nucl_num) rc = qmckl_check(qmckl_ctx_jastrow, rc) if (rc /= QMCKL_SUCCESS) stop -1 rc = qmckl_set_jastrow_champ_rescale_factor_ee(qmckl_ctx_jastrow, jast_qmckl_rescale_ee) rc = qmckl_check(qmckl_ctx_jastrow, rc) if (rc /= QMCKL_SUCCESS) stop -1 rc = qmckl_set_jastrow_champ_rescale_factor_en(qmckl_ctx_jastrow, jast_qmckl_rescale_en, 1_8*jast_qmckl_type_nucl_num) rc = qmckl_check(qmckl_ctx_jastrow, rc) if (rc /= QMCKL_SUCCESS) stop -1 rc = qmckl_set_jastrow_champ_aord_num(qmckl_ctx_jastrow, jast_qmckl_aord_num*1_8) rc = qmckl_check(qmckl_ctx_jastrow, rc) if (rc /= QMCKL_SUCCESS) stop -1 rc = qmckl_set_jastrow_champ_a_vector(qmckl_ctx_jastrow, jast_qmckl_a_vector, 1_8*size(jast_qmckl_a_vector)) rc = qmckl_check(qmckl_ctx_jastrow, rc) if (rc /= QMCKL_SUCCESS) stop -1 rc = qmckl_set_jastrow_champ_bord_num(qmckl_ctx_jastrow, jast_qmckl_bord_num*1_8) rc = qmckl_check(qmckl_ctx_jastrow, rc) if (rc /= QMCKL_SUCCESS) stop -1 rc = qmckl_set_jastrow_champ_b_vector(qmckl_ctx_jastrow, jast_qmckl_b_vector, 1_8*size(jast_qmckl_b_vector)) rc = qmckl_check(qmckl_ctx_jastrow, rc) if (rc /= QMCKL_SUCCESS) stop -1 rc = qmckl_set_jastrow_champ_cord_num(qmckl_ctx_jastrow, jast_qmckl_cord_num*1_8) rc = qmckl_check(qmckl_ctx_jastrow, rc) if (rc /= QMCKL_SUCCESS) stop -1 if (jast_qmckl_cord_num > 0) then rc = qmckl_set_jastrow_champ_c_vector(qmckl_ctx_jastrow, jast_qmckl_c_vector, 1_8*jast_qmckl_c_vector_size) rc = qmckl_check(qmckl_ctx_jastrow, rc) if (rc /= QMCKL_SUCCESS) stop -1 endif END_PROVIDER