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Accelerated RHF
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19
SCF/Fock.ml
19
SCF/Fock.ml
@ -22,39 +22,44 @@ let make ~density simulation =
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in
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let m_Hc = Mat.add m_T m_V
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and m_J = Mat.make0 nBas nBas
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and m_K = Mat.make0 nBas nBas
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and m_J = Array.make_matrix nBas nBas 0.
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and m_K = Array.make_matrix nBas nBas 0.
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in
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for sigma = 1 to nBas do
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for nu = 1 to nBas do
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let m_Jnu = m_J.(nu-1) in
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for lambda = 1 to nBas do
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let p = m_P.{lambda,sigma} in
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if abs_float p > epsilon then
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for mu = 1 to nu do
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m_J.{mu,nu} <- m_J.{mu,nu} +. p *.
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m_Jnu.(mu-1) <- m_Jnu.(mu-1) +. p *.
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ERI.get_phys m_G mu lambda nu sigma
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done
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done
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done
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done;
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for nu = 1 to nBas do
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let m_Knu = m_K.(nu-1) in
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for sigma = 1 to nBas do
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for lambda = 1 to nBas do
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let p = 0.5 *. m_P.{lambda,sigma} in
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if abs_float p > epsilon then
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for mu = 1 to nu do
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m_K.{mu,nu} <- m_K.{mu,nu} -. p *.
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m_Knu.(mu-1) <- m_Knu.(mu-1) -. p *.
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ERI.get_phys m_G mu lambda sigma nu
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done
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done
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done
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done;
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for nu = 1 to nBas do
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for mu = 1 to nu do
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m_J.{nu,mu} <- m_J.{mu,nu};
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m_K.{nu,mu} <- m_K.{mu,nu};
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for mu = 1 to nu-1 do
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m_J.(mu-1).(nu-1) <- m_J.(nu-1).(mu-1);
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m_K.(mu-1).(nu-1) <- m_K.(nu-1).(mu-1);
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done
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done;
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let m_J = Mat.of_array m_J
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and m_K = Mat.of_array m_K
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in
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{ fock = Mat.add m_Hc @@ Mat.add m_J m_K ;
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core = m_Hc ; coulomb = m_J ; exchange = m_K }
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@ -44,8 +44,9 @@ let next diis =
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let a = Mat.make (m+1) (m+1) 1. in
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a.{m+1,m+1} <- 0.;
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ignore @@ lacpy ~b:a (gemm ~transa:`T ~m ~n:m e e);
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if sycon (lacpy a) > 1.e-14 then a
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else aux (m-1)
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if m > 1 && sycon (lacpy a) > 1.e-14 then
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aux (m-1)
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else a
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in
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aux diis.m
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in
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@ -26,7 +26,8 @@ let key_of_indices ~r1 ~r2 =
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let get_four_index ~r1 ~r2 t =
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match t.four_index with
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| Dense t -> let { first=i ; second=k } = r1 and { first=j ; second=l } = r2 in t.{i,j,k,l}
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| Dense t -> let { first=i ; second=k } = r1 and { first=j ; second=l } = r2 in
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Bigarray.Genarray.get t [| i; j; k; l|]
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| Sparse t -> let key = key_of_indices ~r1 ~r2 in
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try Hashtbl.find t key
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with Not_found -> 0.
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@ -35,14 +36,14 @@ let get_four_index ~r1 ~r2 t =
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let set_four_index ~r1 ~r2 ~value t =
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match t.four_index with
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| Dense t -> let { first=i ; second=k } = r1 and { first=j ; second=l } = r2 in
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t.{i,j,k,l} <- value;
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t.{k,j,i,l} <- value;
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t.{i,l,k,j} <- value;
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t.{k,l,i,j} <- value;
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t.{j,i,l,k} <- value;
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t.{j,k,l,i} <- value;
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t.{l,i,j,k} <- value;
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t.{l,k,j,i} <- value;
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Bigarray.Genarray.set t [| i; j; k; l|] value;
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Bigarray.Genarray.set t [| k; j; i; l|] value;
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Bigarray.Genarray.set t [| i; l; k; j|] value;
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Bigarray.Genarray.set t [| k; l; i; j|] value;
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Bigarray.Genarray.set t [| j; i; l; k|] value;
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Bigarray.Genarray.set t [| j; k; l; i|] value;
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Bigarray.Genarray.set t [| l; i; j; k|] value;
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Bigarray.Genarray.set t [| l; k; j; i|] value;
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| Sparse t -> let key = key_of_indices ~r1 ~r2 in
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Hashtbl.replace t key value
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