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qmcchem/src/ezfio_interface.irp.f

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7.8 KiB
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Added some .irp.f files
2015-12-19 03:29:52 +01:00
BEGIN_SHELL [ /usr/bin/python ]
data = [ \
("electrons_elec_coord_pool_size" , "integer" , "" ),
("electrons_elec_coord_pool" , "real" , "(elec_num+1,3,elec_coord_pool_size)" ),
("nuclei_nucl_num" , "integer" , "" ),
("nuclei_nucl_charge" , "real" , "(nucl_num)" ),
("nuclei_nucl_coord" , "real" , "(nucl_num,3)" ),
("nuclei_nucl_fitcusp_radius" , "real" , "(nucl_num)" ),
("mo_basis_mo_coef" , "real" , "(ao_num,mo_tot_num)" ),
("electrons_elec_fitcusp_radius" , "real" , "" ),
("electrons_elec_alpha_num" , "integer" , "" ),
("electrons_elec_beta_num" , "integer" , "" ),
("electrons_elec_walk_num" , "integer" , "" ),
("electrons_elec_walk_num_tot" , "integer" , "" ),
("ao_basis_ao_num" , "integer" , "" ),
("ao_basis_ao_prim_num" , "integer" , "(ao_num)" ),
("ao_basis_ao_nucl" , "integer" , "(ao_num)" ),
("ao_basis_ao_power" , "integer" , "(ao_num,3)" ),
("ao_basis_ao_expo" , "real" , "(ao_num,ao_prim_num_max)" ),
("ao_basis_ao_coef" , "real" , "(ao_num,ao_prim_num_max)" ),
("jastrow_jast_a_up_up" , "real" , "" ),
("jastrow_jast_a_up_dn" , "real" , "" ),
("jastrow_jast_b_up_up" , "real" , "" ),
("jastrow_jast_b_up_dn" , "real" , "" ),
("jastrow_jast_pen" , "real" , "(nucl_num)" ),
("jastrow_jast_eeN_e_a" , "real" , "" ),
("jastrow_jast_eeN_e_b" , "real" , "" ),
("jastrow_jast_eeN_N" , "real" , "(nucl_num)" ),
("jastrow_jast_core_a1" , "real" , "(nucl_num)" ),
("jastrow_jast_core_a2" , "real" , "(nucl_num)" ),
("jastrow_jast_core_b1" , "real" , "(nucl_num)" ),
("jastrow_jast_core_b2" , "real" , "(nucl_num)" ),
("jastrow_jast_type" , "character*(32)", "" ),
("simulation_stop_time" , "integer" , "" ),
("simulation_equilibration" , "logical" , "" ),
("simulation_block_time" , "integer" , "" ),
("simulation_time_step" , "real" , "" ),
("simulation_method" , "character*(32)", "" ),
("simulation_save_data" , "logical" , "" ),
("simulation_print_level" , "integer" , "" ),
("simulation_do_nucl_fitcusp" , "logical" , "" ),
("simulation_sampling" , "character*(32)", "" ),
("simulation_ci_threshold" , "double precision" , "" ),
("simulation_http_server" , "character*(128)", "" ),
("simulation_md5_key" , "character*(32)" , "" ),
("simulation_e_ref" , "double precision" , "" ),
("simulation_do_run" , "logical " , "" ),
("pseudo_do_pseudo" , "logical " , "" ),
]
data_no_set = [\
("mo_basis_mo_tot_num" , "integer" , ""),
("mo_basis_mo_active_num" , "integer" , ""),
("mo_basis_mo_closed_num" , "integer" , ""),
("pseudo_ao_pseudo_grid" , "double precision" , "(ao_num,pseudo_lmax+pseudo_lmax+1,pseudo_lmax-0+1,nucl_num,pseudo_grid_size)"),
("pseudo_mo_pseudo_grid" , "double precision" , "(ao_num,pseudo_lmax+pseudo_lmax+1,pseudo_lmax-0+1,nucl_num,pseudo_grid_size)"),
("pseudo_pseudo_dz_k" , "double precision" , "(nucl_num,pseudo_klocmax)"),
("pseudo_pseudo_dz_kl" , "double precision" , "(nucl_num,pseudo_kmax,pseudo_lmax+1)"),
("pseudo_pseudo_grid_rmax" , "double precision" , ""),
("pseudo_pseudo_grid_size" , "integer" , ""),
("pseudo_pseudo_klocmax" , "integer" , ""),
("pseudo_pseudo_kmax" , "integer" , ""),
("pseudo_pseudo_lmax" , "integer" , ""),
("pseudo_pseudo_n_k" , "integer" , "(nucl_num,pseudo_klocmax)"),
("pseudo_pseudo_n_kl" , "integer" , "(nucl_num,pseudo_kmax,pseudo_lmax+1)"),
("pseudo_pseudo_v_k" , "double precision" , "(nucl_num,pseudo_klocmax)"),
("pseudo_pseudo_v_kl" , "double precision" , "(nucl_num,pseudo_kmax,pseudo_lmax+1)"),
("spindeterminants_n_det_alpha" , "integer" , ""),
("spindeterminants_n_det_beta" , "integer" , ""),
("spindeterminants_n_det" , "integer" , ""),
("spindeterminants_n_int" , "integer" , ""),
("spindeterminants_bit_kind" , "integer" , ""),
("spindeterminants_n_states" , "integer" , ""),
("spindeterminants_psi_det_alpha" , "integer*8" , "(N_int*bit_kind/8,det_alpha_num)"),
("spindeterminants_psi_det_beta" , "integer*8" , "(N_int*bit_kind/8,det_beta_num)"),
("spindeterminants_psi_coef_matrix_rows" , "integer" , "(det_num_input)"),
("spindeterminants_psi_coef_matrix_columns" , "integer" , "(det_num_input)"),
("spindeterminants_psi_coef_matrix_values" , "double precision" , "(det_num_input,N_states)"),
]
def do_subst(t0,d):
t = t0
t = t.replace("$X",d[0])
t = t.replace("$T",d[1])
t = t.replace("$D",d[2])
if d[1].startswith("character"):
size = d[1].split("*")[1][1:-1]
u = "character"
elif d[1].startswith("double precision"):
u = d[1].replace(" ","_")
size = "1"
elif "*" in d[1]:
size = "1"
u = d[1].replace("*","")
else:
size = "1"
u = d[1]
t = t.replace("$U",u)
if d[2] == "":
t = t.replace("$S",size)
else:
if size == "1":
t = t.replace("$S","size(res)")
else:
t = t.replace("$S","%s*size(res)"%(size))
provide = ""
tmp = d[2].replace('(','').replace(')','')
for i in "+-*/":
tmp = tmp.replace(i,',')
for i in tmp.split(','):
if ":" in i:
i = i.split(':')[1]
try:
eval(i+"+1")
except NameError:
provide += " PROVIDE "+i+"\n"
t = t.replace("$P",provide)
print t
t0 = """
subroutine get_$X(res)
implicit none
BEGIN_DOC
! Calls EZFIO subroutine to get $X
END_DOC
$T :: res$D
integer :: ierr, i
logical :: exists
PROVIDE ezfio_filename
$P
if (.not.is_worker) then
call ezfio_has_$X(exists)
if (exists) then
call ezfio_get_$X(res)
call ezfio_free_$X
else
call ezfio_set_$X(res)
endif
else
call zmq_ezfio_has('$X',exists)
if (exists) then
call zmq_ezfio_get_$U('$X',res,$S)
endif
endif
end
"""
t1 = """
subroutine get_$X(res)
implicit none
BEGIN_DOC
! Calls EZFIO subroutine to get $X
END_DOC
$T :: res$D
integer :: ierr
PROVIDE ezfio_filename
$P
if (.not.is_worker) then
call ezfio_get_$X(res)
call ezfio_free_$X
else
call zmq_ezfio_get_$U('$X',res,$S)
endif
end
"""
for i,d in enumerate(data):
do_subst(t0,d)
for i,d in enumerate(data_no_set):
i += len(data)
do_subst(t1,d)
END_SHELL
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