LCPQ/QCaml
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Accelerated RHF

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This commit is contained in:
Anthony Scemama 2018-05-31 18:50:34 +02:00
parent e81a48dc73
commit 15390759f9
3 changed files with 25 additions and 18 deletions
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19
SCF/Fock.ml
View File

@ -22,39 +22,44 @@ let make ~density simulation =
in
let m_Hc = Mat.add m_T m_V
and m_J = Mat.make0 nBas nBas
and m_K = Mat.make0 nBas nBas
and m_J = Array.make_matrix nBas nBas 0.
and m_K = Array.make_matrix nBas nBas 0.
in
for sigma = 1 to nBas do
for nu = 1 to nBas do
let m_Jnu = m_J.(nu-1) in
for lambda = 1 to nBas do
let p = m_P.{lambda,sigma} in
if abs_float p > epsilon then
for mu = 1 to nu do
m_J.{mu,nu} <- m_J.{mu,nu} +. p *.
m_Jnu.(mu-1) <- m_Jnu.(mu-1) +. p *.
ERI.get_phys m_G mu lambda nu sigma
done
done
done
done;
for nu = 1 to nBas do
let m_Knu = m_K.(nu-1) in
for sigma = 1 to nBas do
for lambda = 1 to nBas do
let p = 0.5 *. m_P.{lambda,sigma} in
if abs_float p > epsilon then
for mu = 1 to nu do
m_K.{mu,nu} <- m_K.{mu,nu} -. p *.
m_Knu.(mu-1) <- m_Knu.(mu-1) -. p *.
ERI.get_phys m_G mu lambda sigma nu
done
done
done
done;
for nu = 1 to nBas do
for mu = 1 to nu do
m_J.{nu,mu} <- m_J.{mu,nu};
m_K.{nu,mu} <- m_K.{mu,nu};
for mu = 1 to nu-1 do
m_J.(mu-1).(nu-1) <- m_J.(nu-1).(mu-1);
m_K.(mu-1).(nu-1) <- m_K.(nu-1).(mu-1);
done
done;
let m_J = Mat.of_array m_J
and m_K = Mat.of_array m_K
in
{ fock = Mat.add m_Hc @@ Mat.add m_J m_K ;
core = m_Hc ; coulomb = m_J ; exchange = m_K }

5
Utils/DIIS.ml
View File

@ -44,8 +44,9 @@ let next diis =
let a = Mat.make (m+1) (m+1) 1. in
a.{m+1,m+1} <- 0.;
ignore @@ lacpy ~b:a (gemm ~transa:`T ~m ~n:m e e);
if sycon (lacpy a) > 1.e-14 then a
else aux (m-1)
if m > 1 && sycon (lacpy a) > 1.e-14 then
aux (m-1)
else a
in
aux diis.m
in

19
Utils/FourIdxStorage.ml
View File

@ -26,7 +26,8 @@ let key_of_indices ~r1 ~r2 =
let get_four_index ~r1 ~r2 t =
match t.four_index with
| Dense t -> let { first=i ; second=k } = r1 and { first=j ; second=l } = r2 in t.{i,j,k,l}
| Dense t -> let { first=i ; second=k } = r1 and { first=j ; second=l } = r2 in
Bigarray.Genarray.get t [| i; j; k; l|]
| Sparse t -> let key = key_of_indices ~r1 ~r2 in
try Hashtbl.find t key
with Not_found -> 0.
@ -35,14 +36,14 @@ let get_four_index ~r1 ~r2 t =
let set_four_index ~r1 ~r2 ~value t =
match t.four_index with
| Dense t -> let { first=i ; second=k } = r1 and { first=j ; second=l } = r2 in
t.{i,j,k,l} <- value;
t.{k,j,i,l} <- value;
t.{i,l,k,j} <- value;
t.{k,l,i,j} <- value;
t.{j,i,l,k} <- value;
t.{j,k,l,i} <- value;
t.{l,i,j,k} <- value;
t.{l,k,j,i} <- value;
Bigarray.Genarray.set t [| i; j; k; l|] value;
Bigarray.Genarray.set t [| k; j; i; l|] value;
Bigarray.Genarray.set t [| i; l; k; j|] value;
Bigarray.Genarray.set t [| k; l; i; j|] value;
Bigarray.Genarray.set t [| j; i; l; k|] value;
Bigarray.Genarray.set t [| j; k; l; i|] value;
Bigarray.Genarray.set t [| l; i; j; k|] value;
Bigarray.Genarray.set t [| l; k; j; i|] value;
| Sparse t -> let key = key_of_indices ~r1 ~r2 in
Hashtbl.replace t key value