mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-19 12:32:30 +01:00
78 lines
2.8 KiB
Fortran
78 lines
2.8 KiB
Fortran
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
|
|
|
|
qmckl_ctx_jastrow = qmckl_context_create()
|
|
|
|
rc = qmckl_set_jastrow_champ_spin_independent(qmckl_ctx_jastrow, 1)
|
|
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
|