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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 20:35:19 +01:00

save energy in ezfio

This commit is contained in:
Anthony Scemama 2015-01-06 19:12:17 +01:00
parent 85cf60bc97
commit 2365aeb4da
11 changed files with 54 additions and 6 deletions

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@ -16,6 +16,7 @@ module Ao_basis : sig
;;
val read : unit -> t option
val to_string : t -> string
val write : t -> unit
val to_md5 : t -> MD5.t
val to_rst : t -> Rst_string.t
end = struct
@ -132,6 +133,34 @@ end = struct
;;
let write_md5 b =
to_md5 b
|> MD5.to_string
|> Ezfio.set_ao_basis_ao_md5
;;
let write_ao_basis name =
AO_basis_name.to_string name
|> Ezfio.set_ao_basis_ao_basis
;;
let write b =
let { ao_basis ;
ao_num ;
ao_prim_num ;
ao_prim_num_max ;
ao_nucl ;
ao_power ;
ao_coef ;
ao_expo ;
} = b
in
write_md5 b ;
write_ao_basis ao_basis;
;;
let read () =
if (Ezfio.has_ao_basis_ao_basis ()) then
begin

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@ -1,5 +1,7 @@
# Check if QPACKAGE_ROOT is defined
.NOPARALLEL:
ifndef QPACKAGE_ROOT
$(info -------------------- Error --------------------)
$(info QPACKAGE_ROOT undefined. Source the quantum_package.rc script)

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@ -214,6 +214,12 @@ let run ?o b c m xyz_file =
~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_coef) ;
Ezfio.set_ao_basis_ao_expo(Ezfio.ezfio_array_of_list
~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_expo) ;
match Input.Ao_basis.read () with
| None -> failwith "Error in basis"
| Some x -> Input.Ao_basis.write x
;;
let command =

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@ -97,6 +97,8 @@ let input_data = "
* MD5 : string
assert ((String.length x) = 32);
assert (String.fold x ~init:true ~f:(fun accu x ->
accu && (x < 'g')));
* Rst_string : string

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@ -1 +1,2 @@
AOs BiInts Bitmask Dets Electrons Ezfio_files Generators_full Hartree_Fock MonoInts MOs Nuclei Output Selectors_full Utils Perturbation
AOs BiInts Bitmask Dets Electrons Ezfio_files Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Selectors_full Utils

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@ -1,4 +1,6 @@
full_ci
n_det_max_fci integer
pt2_max double precision
do_pt2_end logical
n_det_max_fci integer
pt2_max double precision
do_pt2_end logical
energy double precision
energy_pt2 double precision

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@ -49,6 +49,7 @@ program full_ci
print *, 'E = ', CI_energy
print *, 'E+PT2 = ', CI_energy+pt2
print *, '-----'
call ezfio_set_full_ci_energy(CI_energy)
if (abort_all) then
exit
endif
@ -70,6 +71,7 @@ program full_ci
print *, 'E = ', CI_energy
print *, 'E+PT2 = ', CI_energy+pt2
print *, '-----'
call ezfio_set_full_ci_energy_pt2(CI_energy+pt2)
endif
deallocate(pt2,norm_pert)
end

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@ -119,5 +119,7 @@ subroutine damping_SCF
call write_double(output_hartree_fock, HF_energy, 'Hartree-Fock energy')
call write_time(output_hartree_fock)
call ezfio_set_hartree_fock_energy(HF_energy)
deallocate(D_alpha,D_beta,F_new,D_new_alpha,D_new_beta,delta_alpha,delta_beta)
end

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@ -1,4 +1,5 @@
hartree_fock
thresh_scf double precision
n_it_scf_max integer
energy double precision

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@ -5,7 +5,7 @@ program H_CORE_guess
TOUCH mo_coef
label = "Guess"
call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),label)
print *, 'save mos'
call save_mos
end

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@ -1 +1,2 @@
AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Utils
AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Utils