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Anthony Scemama 2018-02-11 02:41:55 +01:00
commit f17a72428b
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72
Basis/TwoElectronRRVectorized.ml
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@ -558,47 +558,47 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
match Contracted_shell.(totAngMom shell_a, totAngMom shell_b,
totAngMom shell_c, totAngMom shell_d) with
| Angular_momentum.(S,S,S,S) ->
contracted_class.(0) <-
begin
contracted_class.(0) <-
begin
try
let expo_inv_p =
Vec.init np (fun ab -> sp.(ab-1).ShellPair.expo_inv)
and expo_inv_q =
Vec.init nq (fun cd -> sq.(cd-1).ShellPair.expo_inv)
in
let expo_inv_p =
Vec.init np (fun ab -> sp.(ab-1).ShellPair.expo_inv)
and expo_inv_q =
Vec.init nq (fun cd -> sq.(cd-1).ShellPair.expo_inv)
in
let coef =
let result = Mat.make0 nq np in
Lacaml.D.ger
(Vec.of_array @@ filter_q shell_q.ContractedShellPair.coef)
(Vec.of_array @@ filter_p shell_p.ContractedShellPair.coef)
result;
result
in
let zm_array = Mat.init_cols np nq (fun i j ->
try
if (abs_float coef.{j,i} ) < 1.e-3*.cutoff then
raise NullQuartet;
let coef =
let result = Mat.make0 nq np in
Lacaml.D.ger
(Vec.of_array @@ filter_q shell_q.ContractedShellPair.coef)
(Vec.of_array @@ filter_p shell_p.ContractedShellPair.coef)
result;
result
in
let zm_array = Mat.init_cols np nq (fun i j ->
try
if (abs_float coef.{j,i} ) < 1.e-3*.cutoff then
raise NullQuartet;
let expo_pq_inv =
expo_inv_p.{i} +. expo_inv_q.{j}
in
let center_pq =
Coordinate.(sp.(i-1).ShellPair.center |- sq.(j-1).ShellPair.center)
in
let norm_pq_sq =
Coordinate.dot center_pq center_pq
in
let expo_pq_inv =
expo_inv_p.{i} +. expo_inv_q.{j}
in
let center_pq =
Coordinate.(sp.(i-1).ShellPair.center |- sq.(j-1).ShellPair.center)
in
let norm_pq_sq =
Coordinate.dot center_pq center_pq
in
let zero_m_array =
zero_m ~maxm:0 ~expo_pq_inv ~norm_pq_sq
in
zero_m_array.(0)
with NullQuartet -> 0.
) in
Mat.gemm_trace zm_array coef
let zero_m_array =
zero_m ~maxm:0 ~expo_pq_inv ~norm_pq_sq
in
zero_m_array.(0)
with NullQuartet -> 0.
) in
Mat.gemm_trace zm_array coef
with (Invalid_argument _) -> 0.
end
end
| _ ->
let coef =