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Fixed AOs to MOs

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This commit is contained in:
Anthony Scemama 2017-09-11 23:37:31 +02:00
parent 54c4a6ed7b
commit fa58b656f8
5 changed files with 43 additions and 67 deletions
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2
ocaml/Molecule.ml
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@ -157,7 +157,7 @@ let of_xyz_file
| _ -> raise XYZError | _ -> raise XYZError
end; end;
String.concat "\n" rest String.concat "\n" rest
| _ -> failwith ("Problem in xyz file "^filename) | _ -> raise XYZError
in in
of_xyz_string ~charge:charge ~multiplicity:multiplicity of_xyz_string ~charge:charge ~multiplicity:multiplicity
~units:units lines ~units:units lines

2
plugins/MRPT/jm_mrpt2.irp.f
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@ -11,7 +11,7 @@ end
subroutine routine_3 subroutine routine_3
implicit none implicit none
!provide fock_virt_total_spin_trace !provide fock_virt_total_spin_trace
provide delta_ij provide delta_ij_mrpt
print *, 'N_det = ', N_det print *, 'N_det = ', N_det
print *, 'N_states = ', N_states print *, 'N_states = ', N_states

32
plugins/MRPT_Utils/mrpt_utils.irp.f
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@ -1,5 +1,5 @@
BEGIN_PROVIDER [ double precision, delta_ij, (N_det,N_det,N_states) ] BEGIN_PROVIDER [ double precision, delta_ij_mrpt, (N_det,N_det,N_states) ]
&BEGIN_PROVIDER [ double precision, second_order_pt_new, (N_states) ] &BEGIN_PROVIDER [ double precision, second_order_pt_new, (N_states) ]
&BEGIN_PROVIDER [ double precision, second_order_pt_new_1h, (N_states) ] &BEGIN_PROVIDER [ double precision, second_order_pt_new_1h, (N_states) ]
&BEGIN_PROVIDER [ double precision, second_order_pt_new_1p, (N_states) ] &BEGIN_PROVIDER [ double precision, second_order_pt_new_1p, (N_states) ]
@ -19,7 +19,7 @@
double precision, allocatable :: delta_ij_tmp(:,:,:) double precision, allocatable :: delta_ij_tmp(:,:,:)
delta_ij = 0.d0 delta_ij_mrpt = 0.d0
allocate (delta_ij_tmp(N_det,N_det,N_states)) allocate (delta_ij_tmp(N_det,N_det,N_states))
@ -32,7 +32,7 @@
do i = 1, N_det do i = 1, N_det
do j = 1, N_det do j = 1, N_det
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo enddo
enddo enddo
second_order_pt_new_1h(i_state) = accu(i_state) second_order_pt_new_1h(i_state) = accu(i_state)
@ -47,7 +47,7 @@
do i = 1, N_det do i = 1, N_det
do j = 1, N_det do j = 1, N_det
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo enddo
enddo enddo
second_order_pt_new_1p(i_state) = accu(i_state) second_order_pt_new_1p(i_state) = accu(i_state)
@ -63,7 +63,7 @@
do i = 1, N_det do i = 1, N_det
do j = 1, N_det do j = 1, N_det
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo enddo
enddo enddo
second_order_pt_new_1h1p(i_state) = accu(i_state) second_order_pt_new_1h1p(i_state) = accu(i_state)
@ -79,7 +79,7 @@
do i = 1, N_det do i = 1, N_det
do j = 1, N_det do j = 1, N_det
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo enddo
enddo enddo
second_order_pt_new_1h1p(i_state) = accu(i_state) second_order_pt_new_1h1p(i_state) = accu(i_state)
@ -95,7 +95,7 @@
do i = 1, N_det do i = 1, N_det
do j = 1, N_det do j = 1, N_det
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo enddo
enddo enddo
second_order_pt_new_2h(i_state) = accu(i_state) second_order_pt_new_2h(i_state) = accu(i_state)
@ -110,7 +110,7 @@
do i = 1, N_det do i = 1, N_det
do j = 1, N_det do j = 1, N_det
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo enddo
enddo enddo
second_order_pt_new_2p(i_state) = accu(i_state) second_order_pt_new_2p(i_state) = accu(i_state)
@ -126,7 +126,7 @@
do i = 1, N_det do i = 1, N_det
do j = 1, N_det do j = 1, N_det
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo enddo
enddo enddo
second_order_pt_new_1h2p(i_state) = accu(i_state) second_order_pt_new_1h2p(i_state) = accu(i_state)
@ -142,7 +142,7 @@
do i = 1, N_det do i = 1, N_det
do j = 1, N_det do j = 1, N_det
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo enddo
enddo enddo
second_order_pt_new_2h1p(i_state) = accu(i_state) second_order_pt_new_2h1p(i_state) = accu(i_state)
@ -157,7 +157,7 @@
!do i = 1, N_det !do i = 1, N_det
! do j = 1, N_det ! do j = 1, N_det
! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) ! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) ! delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
! enddo ! enddo
!enddo !enddo
!second_order_pt_new_2h2p(i_state) = accu(i_state) !second_order_pt_new_2h2p(i_state) = accu(i_state)
@ -168,7 +168,7 @@
call give_2h2p(contrib_2h2p) call give_2h2p(contrib_2h2p)
do i_state = 1, N_states do i_state = 1, N_states
do i = 1, N_det do i = 1, N_det
delta_ij(i,i,i_state) += contrib_2h2p(i_state) delta_ij_mrpt(i,i,i_state) += contrib_2h2p(i_state)
enddo enddo
second_order_pt_new_2h2p(i_state) = contrib_2h2p(i_state) second_order_pt_new_2h2p(i_state) = contrib_2h2p(i_state)
enddo enddo
@ -179,9 +179,9 @@
accu = 0.d0 accu = 0.d0
do i_state = 1, N_states do i_state = 1, N_states
do i = 1, N_det do i = 1, N_det
! write(*,'(1000(F16.10,x))')delta_ij(i,:,:) ! write(*,'(1000(F16.10,x))')delta_ij_mrpt(i,:,:)
do j = i_state, N_det do j = i_state, N_det
accu(i_state) += delta_ij(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) accu(i_state) += delta_ij_mrpt(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
enddo enddo
enddo enddo
second_order_pt_new(i_state) = accu(i_state) second_order_pt_new(i_state) = accu(i_state)
@ -199,7 +199,7 @@ END_PROVIDER
do i_state = 1, N_states do i_state = 1, N_states
do i = 1,N_det do i = 1,N_det
do j = 1,N_det do j = 1,N_det
Hmatrix_dressed_pt2_new(j,i,i_state) = H_matrix_all_dets(j,i) + delta_ij(j,i,i_state) Hmatrix_dressed_pt2_new(j,i,i_state) = H_matrix_all_dets(j,i) + delta_ij_mrpt(j,i,i_state)
enddo enddo
enddo enddo
enddo enddo
@ -214,7 +214,7 @@ END_PROVIDER
do i = 1,N_det do i = 1,N_det
do j = i,N_det do j = i,N_det
Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state) = H_matrix_all_dets(j,i) & Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state) = H_matrix_all_dets(j,i) &
+ 0.5d0 * ( delta_ij(j,i,i_state) + delta_ij(i,j,i_state) ) + 0.5d0 * ( delta_ij_mrpt(j,i,i_state) + delta_ij_mrpt(i,j,i_state) )
Hmatrix_dressed_pt2_new_symmetrized(i,j,i_state) = Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state) Hmatrix_dressed_pt2_new_symmetrized(i,j,i_state) = Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state)
enddo enddo
enddo enddo

6
src/Determinants/EZFIO.cfg
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@ -2,7 +2,7 @@
type: Det_number_max type: Det_number_max
doc: Max number of determinants in the wave function doc: Max number of determinants in the wave function
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 10000 default: 1000000
[N_det_max_property] [N_det_max_property]
type: Det_number_max type: Det_number_max
@ -14,7 +14,7 @@ default: 10000
type: Det_number_max type: Det_number_max
doc: Maximum number of determinants diagonalized by Jacobi doc: Maximum number of determinants diagonalized by Jacobi
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 1000 default: 2000
[N_states] [N_states]
type: States_number type: States_number
@ -50,7 +50,7 @@ default: 0.99
type: Threshold type: Threshold
doc: Thresholds on selectors (fraction of the norm) doc: Thresholds on selectors (fraction of the norm)
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 0.999 default: 0.995
[n_int] [n_int]
interface: ezfio interface: ezfio

68
src/MO_Basis/mos.irp.f
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@ -153,32 +153,39 @@ BEGIN_PROVIDER [ double precision, mo_occ, (mo_tot_num) ]
endif endif
END_PROVIDER END_PROVIDER
subroutine ao_to_mo(A_ao,LDA_ao,A_mo,LDA_mo) subroutine ao_to_mo(A_ao,LDA_ao,A_mo,LDA_mo)
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Transform A from the AO basis to the MO basis ! Transform A from the AO basis to the MO basis
! !
! C.A_ao.Ct ! (S.C)t.A_ao.S.C
END_DOC END_DOC
integer, intent(in) :: LDA_ao,LDA_mo integer, intent(in) :: LDA_ao,LDA_mo
double precision, intent(in) :: A_ao(LDA_ao) double precision, intent(in) :: A_ao(LDA_ao)
double precision, intent(out) :: A_mo(LDA_mo) double precision, intent(out) :: A_mo(LDA_mo)
double precision, allocatable :: T(:,:) double precision, allocatable :: T(:,:), SC(:,:)
allocate ( SC(ao_num_align,mo_tot_num) )
allocate ( T(ao_num_align,mo_tot_num) ) allocate ( T(ao_num_align,mo_tot_num) )
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
call dgemm('N','N', ao_num, mo_tot_num, ao_num, & call dgemm('N','N', ao_num, ao_num, mo_tot_num, &
1.d0, A_ao,LDA_ao, & 1.d0, ao_overlap,size(ao_overlap,1), &
mo_coef, size(mo_coef,1), & mo_coef, size(mo_coef,1), &
0.d0, T, ao_num_align) 0.d0, SC, ao_num_align)
call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, & call dgemm('T','N', ao_num, mo_tot_num, ao_num, &
1.d0, mo_coef,size(mo_coef,1), & 1.d0, SC, size(SC,1), &
T, ao_num_align, & A_ao, size(A_ao,1), &
0.d0, A_mo, LDA_mo) 0.d0, T, size(T,1))
deallocate(T) call dgemm('N','N', ao_num, mo_tot_num, ao_num, &
1.d0, T,size(T,1), &
SC, size(SC,1), &
0.d0, A_mo, size(A_mo,1))
deallocate(T,SC)
end end
subroutine mo_to_ao(A_mo,LDA_mo,A_ao,LDA_ao) subroutine mo_to_ao(A_mo,LDA_mo,A_ao,LDA_ao)
@ -186,39 +193,7 @@ subroutine mo_to_ao(A_mo,LDA_mo,A_ao,LDA_ao)
BEGIN_DOC BEGIN_DOC
! Transform A from the MO basis to the AO basis ! Transform A from the MO basis to the AO basis
! !
! (S.C).A_mo.(S.C)t ! C.A_mo.Ct
END_DOC
integer, intent(in) :: LDA_ao,LDA_mo
double precision, intent(in) :: A_mo(LDA_mo)
double precision, intent(out) :: A_ao(LDA_ao)
double precision, allocatable :: T(:,:), SC(:,:)
allocate ( SC(ao_num_align,mo_tot_num) )
allocate ( T(mo_tot_num_align,ao_num) )
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
call dgemm('N','N', ao_num, mo_tot_num, ao_num, &
1.d0, ao_overlap,size(ao_overlap,1), &
mo_coef, size(mo_coef,1), &
0.d0, SC, ao_num_align)
call dgemm('N','T', mo_tot_num, ao_num, mo_tot_num, &
1.d0, A_mo,LDA_mo, &
SC, size(SC,1), &
0.d0, T, mo_tot_num_align)
call dgemm('N','N', ao_num, ao_num, mo_tot_num, &
1.d0, SC,size(SC,1), &
T, mo_tot_num_align, &
0.d0, A_ao, LDA_ao)
deallocate(T,SC)
end
subroutine mo_to_ao_no_overlap(A_mo,LDA_mo,A_ao,LDA_ao)
implicit none
BEGIN_DOC
! Transform A from the MO basis to the S^-1 AO basis
END_DOC END_DOC
integer, intent(in) :: LDA_ao,LDA_mo integer, intent(in) :: LDA_ao,LDA_mo
double precision, intent(in) :: A_mo(LDA_mo) double precision, intent(in) :: A_mo(LDA_mo)
@ -231,16 +206,17 @@ subroutine mo_to_ao_no_overlap(A_mo,LDA_mo,A_ao,LDA_ao)
call dgemm('N','T', mo_tot_num, ao_num, mo_tot_num, & call dgemm('N','T', mo_tot_num, ao_num, mo_tot_num, &
1.d0, A_mo,LDA_mo, & 1.d0, A_mo,LDA_mo, &
mo_coef, size(mo_coef,1), & mo_coef, size(mo_coef,1), &
0.d0, T, mo_tot_num_align) 0.d0, T, size(T,1))
call dgemm('N','N', ao_num, ao_num, mo_tot_num, & call dgemm('N','N', ao_num, ao_num, mo_tot_num, &
1.d0, mo_coef,size(mo_coef,1), & 1.d0, mo_coef,size(mo_coef,1), &
T, mo_tot_num_align, & T, size(T,1), &
0.d0, A_ao, LDA_ao) 0.d0, A_ao, size(A_ao,1))
deallocate(T) deallocate(T)
end end
subroutine mix_mo_jk(j,k) subroutine mix_mo_jk(j,k)
implicit none implicit none
integer, intent(in) :: j,k integer, intent(in) :: j,k