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Fixed type error in localization

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This commit is contained in:
Anthony Scemama 2022-11-19 16:41:44 +01:00
parent 5da97f2fbb
commit 50057251a7
5 changed files with 334 additions and 333 deletions
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2
ocaml/qp_run.ml
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@ -110,7 +110,7 @@ let run slave ?prefix exe ezfio_file =
let task_thread = let task_thread =
let thread = let thread =
Thread.create ( fun () -> Thread.create ( fun () ->
TaskServer.run port_number ) TaskServer.run ~port:port_number )
in in
thread (); thread ();
in in

2
src/cis/cis.irp.f
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@ -79,6 +79,6 @@ subroutine run
call ezfio_set_cis_energy(CI_energy) call ezfio_set_cis_energy(CI_energy)
psi_coef = ci_eigenvectors psi_coef = ci_eigenvectors
SOFT_TOUCH psi_coef SOFT_TOUCH psi_coef
call save_wavefunction_truncated(thresh_save_wf) call save_wavefunction_truncated(save_threshold)
end end

7
src/determinants/EZFIO.cfg
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@ -136,9 +136,8 @@ doc: If |true|, discard any Slater determinants with an interaction smaller than
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: False default: False
[save_threshold]
[thresh_save_wf]
type: Threshold type: Threshold
doc: Thresholds to save wave function doc: Cut-off to apply to the CI coefficients when the wave function is stored
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 1.e-15 default: 1.e-14

5
src/mo_localization/localization.org
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@ -231,7 +231,7 @@ Variables:
| W(:,:) | double precision | Eigenvectors of the hessian | | W(:,:) | double precision | Eigenvectors of the hessian |
| tmp_x(:) | double precision | Step in 1D (in a subaspace) | | tmp_x(:) | double precision | Step in 1D (in a subaspace) |
| tmp_m_x(:,:) | double precision | Step in 2D (in a subaspace) | | tmp_m_x(:,:) | double precision | Step in 2D (in a subaspace) |
| tmp_list(:) | double precision | List of MOs in a mo_class | | tmp_list(:) | integer | List of MOs in a mo_class |
| i,j,k | integer | Indexes in the full MO space | | i,j,k | integer | Indexes in the full MO space |
| tmp_i, tmp_j, tmp_k | integer | Indexes in a subspace | | tmp_i, tmp_j, tmp_k | integer | Indexes in a subspace |
| l | integer | Index for the mo_class | | l | integer | Index for the mo_class |
@ -2758,7 +2758,8 @@ subroutine run_sort_by_fock_energies()
integer :: i,j,k,l,tmp_i,tmp_k,tmp_list_size integer :: i,j,k,l,tmp_i,tmp_k,tmp_list_size
integer, allocatable :: iorder(:) integer, allocatable :: iorder(:)
double precision, allocatable :: fock_energies_tmp(:), tmp_mo_coef(:,:), tmp_list(:) double precision, allocatable :: fock_energies_tmp(:), tmp_mo_coef(:,:)
integer, allocatable :: tmp_list(:)
! allocate(iorder(mo_num), fock_energies_tmp(mo_num), new_mo_coef(ao_num, mo_num)) ! allocate(iorder(mo_num), fock_energies_tmp(mo_num), new_mo_coef(ao_num, mo_num))
! !

5
src/mo_localization/localization_sub.irp.f
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@ -1956,7 +1956,8 @@ subroutine run_sort_by_fock_energies()
integer :: i,j,k,l,tmp_i,tmp_k,tmp_list_size integer :: i,j,k,l,tmp_i,tmp_k,tmp_list_size
integer, allocatable :: iorder(:) integer, allocatable :: iorder(:)
double precision, allocatable :: fock_energies_tmp(:), tmp_mo_coef(:,:), tmp_list(:) double precision, allocatable :: fock_energies_tmp(:), tmp_mo_coef(:,:)
integer, allocatable :: tmp_list(:)
! allocate(iorder(mo_num), fock_energies_tmp(mo_num), new_mo_coef(ao_num, mo_num)) ! allocate(iorder(mo_num), fock_energies_tmp(mo_num), new_mo_coef(ao_num, mo_num))
! !
@ -2006,7 +2007,7 @@ subroutine run_sort_by_fock_energies()
else else
tmp_list = list_virt tmp_list = list_virt
endif endif
print*,'MO class: ',trim(mo_class(tmp_list(1))) print*,'MO class: ', trim(mo_class(tmp_list(1)))
allocate(iorder(tmp_list_size), fock_energies_tmp(tmp_list_size), tmp_mo_coef(ao_num,tmp_list_size)) allocate(iorder(tmp_list_size), fock_energies_tmp(tmp_list_size), tmp_mo_coef(ao_num,tmp_list_size))
!print*,'MOs before sorting them by f_p^p energies:' !print*,'MOs before sorting them by f_p^p energies:'