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103 lines
4.1 KiB
Fortran
103 lines
4.1 KiB
Fortran
BEGIN_PROVIDER [ integer*8, qmckl_ctx_jastrow ]
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use qmckl
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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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qmckl_ctx_jastrow = qmckl_context_create()
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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, 2_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_type_nucl_vector (qmckl_ctx_jastrow, (/0_8,1_8,1_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, 0.6d0)
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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, (/0.6d0, 0.6d0 /), 2_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_aord_num (qmckl_ctx_jastrow, 5_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_bord_num (qmckl_ctx_jastrow, 5_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_cord_num (qmckl_ctx_jastrow, 0_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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! double precision :: a_vector(12) = dble(&
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! (/ 0.00000000, 0.00000000, -0.71168405, -0.44415699, -0.13865109, 0.07002267 , &
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! 0.00000000, 0.00000000, -0.11379992, 0.04542846, 0.01696997, -0.01809299 /) )
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! double precision :: b_vector(6) = dble(&
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! (/ 0.00000000, 0.65603311, 0.14581988, 0.03138163, 0.00153156, -0.00447302 /) )
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! double precision :: c_vector(46) = &
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! (/ 1.06384279d0, -1.44303973d0, -0.92409833d0, 0.11845356d0, -0.02980776d0, &
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! 1.07048863d0, 0.06009623d0, -0.01854872d0, -0.00915398d0, 0.01324198d0, &
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! -0.00504959d0, -0.01202497d0, -0.00531644d0, 0.15101629d0, -0.00723831d0, &
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! -0.00384182d0, -0.00295036d0, -0.00114583d0, 0.00158107d0, -0.00078107d0, &
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! -0.00080000d0, -0.14140576d0, -0.00237271d0, -0.03006706d0, 0.01537009d0, &
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! -0.02327226d0, 0.16502789d0, -0.01458259d0, -0.09946065d0, 0.00850029d0, &
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! -0.02969361d0, -0.01159547d0, 0.00516313d0, 0.00405247d0, -0.02200886d0, &
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! 0.03376709d0, 0.01277767d0, -0.01523013d0, -0.00739224d0, -0.00463953d0, &
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! 0.00003174d0, -0.01421128d0, 0.00808140d0, 0.00612988d0, -0.00610632d0, &
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! 0.01926215d0 /)
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! a_vector = 0.d0
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! b_vector = 0.d0
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! c_vector = 0.d0
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double precision :: a_vector(12) = dble(&
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(/ 0.00000000 , 0.00000000, -0.45105821, -0.23519218, -0.03825391, 0.10072866, &
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0.00000000 , 0.00000000, -0.06930592, -0.02909224, -0.00134650, 0.01477242 /) )
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double precision :: b_vector(6) = dble(&
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(/ 0.00000000, 0.00000000, 0.29217862, -0.00450671, -0.02925982, -0.01381532 /) )
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double precision :: c_vector(46)
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c_vector = 0.d0
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rc = qmckl_set_jastrow_champ_a_vector(qmckl_ctx_jastrow, a_vector, 12_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, b_vector, 6_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_c_vector(qmckl_ctx_jastrow, c_vector, 46_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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END_PROVIDER
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