79 lines
2.8 KiB
Fortran
79 lines
2.8 KiB
Fortran
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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rc = qmckl_set_nucleus_charge(qmckl_ctx_jastrow, nucl_charge, 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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rc = qmckl_set_nucleus_coord(qmckl_ctx_jastrow, 'T', nucl_coord, nucl_num*3_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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rc = qmckl_set_electron_num(qmckl_ctx_jastrow, 1_8, 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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! Jastrow parameters
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rc = qmckl_set_jastrow_champ_type_nucl_num(qmckl_ctx_jastrow, 1_8*jast_qmckl_type_nucl_num)
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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_jastrow_champ_type_nucl_vector(qmckl_ctx_jastrow, 1_8*jast_qmckl_type_nucl_vector-1_8, 1_8*nucl_num)
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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_jastrow_champ_rescale_factor_ee(qmckl_ctx_jastrow, jast_qmckl_rescale_ee)
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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_jastrow_champ_rescale_factor_en(qmckl_ctx_jastrow, jast_qmckl_rescale_en, 1_8*jast_qmckl_type_nucl_num)
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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_jastrow_champ_aord_num(qmckl_ctx_jastrow, jast_qmckl_aord_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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rc = qmckl_set_jastrow_champ_a_vector(qmckl_ctx_jastrow, jast_qmckl_a_vector, 1_8*size(jast_qmckl_a_vector))
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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_jastrow_champ_bord_num(qmckl_ctx_jastrow, jast_qmckl_bord_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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rc = qmckl_set_jastrow_champ_b_vector(qmckl_ctx_jastrow, jast_qmckl_b_vector, 1_8*size(jast_qmckl_b_vector))
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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_jastrow_champ_cord_num(qmckl_ctx_jastrow, jast_qmckl_cord_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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if (jast_qmckl_cord_num > 0) then
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rc = qmckl_set_jastrow_champ_c_vector(qmckl_ctx_jastrow, jast_qmckl_c_vector, 1_8*jast_qmckl_c_vector_size)
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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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endif
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END_PROVIDER
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