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n_det_max in in dets, and PT2_max and var_pt2_max are in Perturbation. Delete all the multiple occurance

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This commit is contained in:
Thomas Applencourt 2015-05-12 15:14:54 +02:00
parent f88da17631
commit 4ce217a354
20 changed files with 82 additions and 265 deletions
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61
data/ezfio_defaults/WILL_BE_DELETED.ezfio_default
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@ -1,61 +0,0 @@
bielec_integrals
read_ao_integrals false
read_mo_integrals false
write_ao_integrals false
write_mo_integrals false
threshold_ao 1.e-15
threshold_mo 1.e-15
direct false
cis_dressed
n_state_cis 10
n_core_cis 0
n_act_cis mo_basis_mo_tot_num
mp2_dressing false
standard_doubles true
en_2_2 false
determinants
n_states 1
n_states_diag determinants_n_states
n_det_max_jacobi 1000
threshold_generators 0.99
threshold_selectors 0.999
read_wf false
s2_eig false
only_single_double_dm false
full_ci
n_det_max_fci 10000
n_det_max_fci_property 50000
pt2_max 1.e-4
do_pt2_end true
var_pt2_ratio 0.75
cas_sd
n_det_max_cas_sd 100000
pt2_max 1.e-4
do_pt2_end true
var_pt2_ratio 0.75
all_singles
n_det_max_fci 50000
pt2_max 1.e-8
do_pt2_end false
hartree_fock
n_it_scf_max 200
thresh_scf 1.e-10
guess "Huckel"
cisd_selected
n_det_max_cisd 10000
pt2_max 1.e-4
cisd_sc2_selected
n_det_max_cisd_sc2 10000
pt2_max 1.e-4
do_pt2_end true
properties
z_one_point 3.9

4
data/ezfio_defaults/cisd.ezfio_default
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@ -1,4 +0,0 @@
cisd_selected
n_det_max_cisd 10000
pt2_max 1.e-4

6
src/AOs/README.rst
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@ -147,5 +147,11 @@ Documentation
Per convention, for P,D,F and G AOs, we take the index
of the AO with the the corresponding power in the "X" axis
`n_pt_max_i_x <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/dimensions_integrals.irp.f#L2>`_
Undocumented
`n_pt_max_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/dimensions_integrals.irp.f#L1>`_
Undocumented

26
src/CAS_SD/EZFIO.cfg
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@ -1,29 +1,3 @@
[N_det_max_cas_sd]
type: Det_number_max
doc: Max number of determinants in the wave function
interface: input
default: 10000
[do_pt2_end]
type: logical
doc: If true, compute the PT2 at the end of the selection
interface: input
default: True
[PT2_max]
type: PT2_energy
doc: The selection process stops when the largest PT2 (for all the state is lower
than pt2_max in absolute value
interface: input
default: 0.0001
[var_pt2_ratio]
type: Normalized_float
doc: The selection process stops when the energy ratio variational/(variational+PT2)
is equal to var_pt2_ratio
interface: input
default: 0.75
[energy]
type: double precision
doc: "Calculated CAS-SD energy"

10
src/CAS_SD/cas_sd.irp.f
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@ -13,12 +13,12 @@ program full_ci
N_det_old = 0
pt2 = 1.d0
diag_algorithm = "Lapack"
if (N_det > n_det_max_cas_sd) then
if (N_det > N_det_max) then
call diagonalize_CI
call save_wavefunction
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
N_det = n_det_max_cas_sd
N_det = N_det_max
soft_touch N_det psi_det psi_coef
call diagonalize_CI
call save_wavefunction
@ -30,7 +30,7 @@ program full_ci
print *, '-----'
endif
do while (N_det < n_det_max_cas_sd.and.maxval(abs(pt2(1:N_st))) > pt2_max)
do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
N_det_old = N_det
call H_apply_CAS_SD(pt2, norm_pert, H_pert_diag, N_st)
@ -38,10 +38,10 @@ program full_ci
PROVIDE psi_det
PROVIDE psi_det_sorted
if (N_det > n_det_max_cas_sd) then
if (N_det > N_det_max) then
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
N_det = n_det_max_cas_sd
N_det = N_det_max
soft_touch N_det psi_det psi_coef
endif
call diagonalize_CI

10
src/CAS_SD/cas_sd_selected.irp.f
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@ -12,12 +12,12 @@ program full_ci
pt2 = 1.d0
diag_algorithm = "Lapack"
if (N_det > n_det_max_cas_sd) then
if (N_det > N_det_max) then
call diagonalize_CI
call save_wavefunction
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
N_det = n_det_max_cas_sd
N_det = N_det_max
soft_touch N_det psi_det psi_coef
call diagonalize_CI
call save_wavefunction
@ -29,17 +29,17 @@ program full_ci
print *, '-----'
endif
do while (N_det < n_det_max_cas_sd.and.maxval(abs(pt2(1:N_st))) > pt2_max)
do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
call H_apply_CAS_SD_selected(pt2, norm_pert, H_pert_diag, N_st)
PROVIDE psi_coef
PROVIDE psi_det
PROVIDE psi_det_sorted
if (N_det > n_det_max_cas_sd) then
if (N_det > N_det_max) then
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
N_det = n_det_max_cas_sd
N_det = N_det_max
soft_touch N_det psi_det psi_coef
endif
call diagonalize_CI

19
src/CISD_SC2_selected/EZFIO.cfg
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@ -1,22 +1,3 @@
[N_det_max_cisd_sc2]
type: Det_number_max
doc: Max number of determinants
interface: input
default: 10000
[do_pt2_end]
type: logical
doc: If true, compute the PT2 at the end of the selection
interface: input
default: True
[PT2_max]
type: PT2_energy
doc: The selection process stops when the largest PT2 (for all the states) is lower
than abs(pt2_max)
interface: input
default: 0.0001
[energy]
type: double precision
doc: Calculated CISD_SC2 energy of ground_state

8
src/CISD_SC2_selected/cisd_sc2_selection.irp.f
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@ -15,12 +15,12 @@ program cisd_sc2_selected
E_old(1) = HF_energy
davidson_threshold = 1.d-10
if (N_det > n_det_max_cisd_sc2) then
if (N_det > N_det_max) then
call diagonalize_CI_SC2
call save_wavefunction
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
N_det = n_det_max_cisd_sc2
N_det = N_det_max
soft_touch N_det psi_det psi_coef
call diagonalize_CI
call save_wavefunction
@ -34,7 +34,7 @@ program cisd_sc2_selected
integer :: i_count
i_count = 0
do while (N_det < n_det_max_cisd_sc2.and.maxval(abs(pt2(1:N_st))) > pt2_max)
do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
print*,'----'
print*,''
call H_apply_SC2_selected(pt2, norm_pert, H_pert_diag, N_st)
@ -70,7 +70,7 @@ program cisd_sc2_selected
call ezfio_set_full_ci_energy(CI_SC2_energy(1))
enddo
N_det = min(n_det_max_cisd_sc2,N_det)
N_det = min(N_det_max,N_det)
davidson_threshold = 1.d-10
touch N_det psi_det psi_coef davidson_threshold davidson_criterion
call diagonalize_CI_SC2

6
src/CISD_selected/README.rst
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@ -14,12 +14,6 @@ Documentation
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/cisd_selection.irp.f#L1>`_
Undocumented
`n_det_max_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/options.irp.f#L1>`_
Get n_det_max_cisd from EZFIO file
`pt2_max <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/options.irp.f#L18>`_
Get pt2_max from EZFIO file
Needed Modules

3
src/CISD_selected/cisd.ezfio_config
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@ -1,3 +0,0 @@
cisd_selected
n_det_max_cisd integer
pt2_max double precision

4
src/CISD_selected/cisd_selection.irp.f
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@ -18,7 +18,7 @@ program cisd
print *, 'E = ', CI_energy(i)
enddo
E_old = CI_energy
do while (maxval(abs(pt2(1:N_st))) > pt2_max.and.n_det < n_det_max_cisd)
do while (maxval(abs(pt2(1:N_st))) > pt2_max.and.n_det < N_det_max)
print*,'----'
print*,''
call H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st)
@ -38,7 +38,7 @@ program cisd
exit
endif
enddo
N_det = min(N_det,n_det_max_cisd)
N_det = min(N_det,N_det_max)
touch N_det psi_det psi_coef
call diagonalize_CI
deallocate(pt2,norm_pert,H_pert_diag)

34
src/CISD_selected/options.irp.f
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@ -1,34 +0,0 @@
BEGIN_PROVIDER [ integer, n_det_max_cisd ]
implicit none
BEGIN_DOC
! Get n_det_max_cisd from EZFIO file
END_DOC
logical :: has_n_det_max_cisd
PROVIDE ezfio_filename
call ezfio_has_cisd_selected_n_det_max_cisd(has_n_det_max_cisd)
if (has_n_det_max_cisd) then
call ezfio_get_cisd_selected_n_det_max_cisd(n_det_max_cisd)
else
n_det_max_cisd = 30000
call ezfio_set_cisd_selected_n_det_max_cisd(n_det_max_cisd)
endif
print*,'n_det_max_cisd = ',n_det_max_cisd
END_PROVIDER
BEGIN_PROVIDER [ double precision , pt2_max ]
implicit none
BEGIN_DOC
! Get pt2_max from EZFIO file
END_DOC
logical :: has_pt2_max
PROVIDE ezfio_filename
call ezfio_has_cisd_selected_pt2_max(has_pt2_max)
if (has_pt2_max) then
call ezfio_get_cisd_selected_pt2_max(pt2_max)
else
pt2_max = 1.d-9
call ezfio_set_cisd_selected_pt2_max(pt2_max)
endif
print*,'pt2_max = ',pt2_max
END_PROVIDER

10
src/DDCI_selected/ddci.irp.f
View File

@ -11,12 +11,12 @@ program full_ci
pt2 = 1.d0
diag_algorithm = "Lapack"
if (N_det > n_det_max_fci) then
if (N_det > N_det_max) then
call diagonalize_CI
call save_wavefunction
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
N_det = n_det_max_fci
N_det = N_det_max
soft_touch N_det psi_det psi_coef
call diagonalize_CI
call save_wavefunction
@ -28,17 +28,17 @@ program full_ci
print *, '-----'
endif
do while (N_det < n_det_max_fci.and.maxval(abs(pt2(1:N_st))) > pt2_max)
do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
call H_apply_DDCI_selection(pt2, norm_pert, H_pert_diag, N_st)
PROVIDE psi_coef
PROVIDE psi_det
PROVIDE psi_det_sorted
if (N_det > n_det_max_fci) then
if (N_det > N_det_max) then
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
N_det = n_det_max_fci
N_det = N_det_max
soft_touch N_det psi_det psi_coef
endif
call diagonalize_CI

32
src/DDCI_selected/options.irp.f
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@ -1,32 +0,0 @@
BEGIN_SHELL [ /usr/bin/python ]
from ezfio_with_default import EZFIO_Provider
T = EZFIO_Provider()
T.set_type ( "integer" )
T.set_name ( "N_det_max_fci" )
T.set_doc ( "Max number of determinants in the wave function" )
T.set_ezfio_dir ( "full_ci" )
T.set_ezfio_name( "N_det_max_fci" )
T.set_output ( "output_full_ci" )
print T
T.set_type ( "logical" )
T.set_name ( "do_pt2_end" )
T.set_doc ( "If true, compute the PT2 at the end of the selection" )
T.set_ezfio_name( "do_pt2_end" )
print T
T.set_type ( "double precision" )
T.set_name ( "pt2_max" )
T.set_doc ( """The selection process stops when the largest PT2 (for all the states)
is lower than pt2_max in absolute value""" )
T.set_ezfio_name( "pt2_max" )
print T
T.set_type ( "double precision" )
T.set_name ( "var_pt2_ratio" )
T.set_doc ( """The selection process stops when the energy ratio variational/(variational+PT2)
is equal to var_pt2_ratio""" )
T.set_ezfio_name( "var_pt2_ratio" )
print T
END_SHELL

35
src/Determinants/EZFIO.cfg
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@ -1,15 +1,27 @@
[N_det_max]
type: Det_number_max
doc: Max number of determinants in the wave function
interface: input
default: 10000
[N_det_max_property]
type: Det_number_max
doc: Max number of determinants in the wave function when you select for a given property
interface: input
default: 10000
[N_det_max_jacobi]
type: Det_number_max
doc: Maximum number of determinants diagonalized by Jacobi
interface: input
default: 1000
[N_states]
type: States_number
doc: Number of states to consider
interface: input
default: 1
[N_det_max_jacobi]
type: Strictly_positive_int
doc: Maximum number of determinants diagonalized by Jacobi
interface: input
default: 1000
[read_wf]
type: logical
doc: If true, read the wave function from the EZFIO file
@ -40,9 +52,6 @@ doc: Thresholds on selectors (fraction of the norm)
interface: input
default: 0.999
# Only create the ezfio_config, (no Input_* and no PROVIDER)
[n_states_diag]
type: integer
doc: n_states_diag
@ -72,13 +81,13 @@ type: integer
interface: OCaml
doc: psi_coef
type: double precision
size: (determinants_n_det,determinants_n_states)
size: (determinants.n_det,determinants.n_states)
[psi_det]
interface: OCaml
doc: psi_det
type: integer*8
size: (determinants_n_int*determinants_bit_kind/8,2,determinants_n_det)
size: (determinants.n_int*determinants.bit_kind/8,2,determinants.n_det)
[det_num]
interface: OCaml
@ -89,13 +98,13 @@ type: integer
interface: OCaml
doc: det_occ
type: integer
size: (electrons_elec_alpha_num,determinants_det_num,2)
size: (electrons.elec_alpha_num,determinants.det_num,2)
[det_coef]
interface: OCaml
doc: det_coef
type: double precision
size: (determinants_det_num)
size: (determinants.det_num)
[expected_s2]
interface: OCaml

32
src/Full_CI/EZFIO.cfg
View File

@ -1,35 +1,3 @@
[N_det_max_fci]
type: Det_number_max
doc: Max number of determinants in the wave function
interface: input
default: 10000
[N_det_max_fci_property]
type: Det_number_max
doc: Max number of determinants in the wave function when you select for a given property
interface: input
default: 10000
[do_pt2_end]
type: logical
doc: If true, compute the PT2 at the end of the selection
interface: input
default: True
[PT2_max]
type: PT2_energy
doc: The selection process stops when the largest PT2 (for all the state) is lower
than pt2_max in absolute value
interface: input
default: 0.0001
[var_pt2_ratio]
type: Normalized_float
doc: The selection process stops when the energy ratio variational/(variational+PT2)
is equal to var_pt2_ratio
interface: input
default: 0.75
[energy]
type: double precision
doc: Calculated Selected FCI energy

12
src/Full_CI/full_ci.irp.f
View File

@ -11,12 +11,12 @@ program full_ci
pt2 = 1.d0
diag_algorithm = "Lapack"
if (N_det > n_det_max_fci) then
if (N_det > N_det_max) then
call diagonalize_CI
call save_wavefunction
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
N_det = n_det_max_fci
N_det = N_det_max
soft_touch N_det psi_det psi_coef
call diagonalize_CI
call save_wavefunction
@ -38,7 +38,7 @@ program full_ci
integer :: n_det_before
print*,'Beginning the selection ...'
do while (N_det < n_det_max_fci.and.maxval(abs(pt2(1:N_st))) > pt2_max)
do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
n_det_before = N_det
call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
@ -46,10 +46,10 @@ program full_ci
PROVIDE psi_det
PROVIDE psi_det_sorted
if (N_det > n_det_max_fci) then
if (N_det > N_det_max) then
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
N_det = n_det_max_fci
N_det = N_det_max
soft_touch N_det psi_det psi_coef
endif
call diagonalize_CI
@ -68,7 +68,7 @@ program full_ci
exit
endif
enddo
N_det = min(n_det_max_fci,N_det)
N_det = min(N_det_max,N_det)
touch N_det psi_det psi_coef
call diagonalize_CI
if(do_pt2_end)then

12
src/Full_CI/full_ci_no_skip.irp.f
View File

@ -11,12 +11,12 @@ program full_ci
pt2 = 1.d0
diag_algorithm = "Lapack"
if (N_det > n_det_max_fci) then
if (N_det > N_det_max) then
call diagonalize_CI
call save_wavefunction
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
N_det = n_det_max_fci
N_det = N_det_max
soft_touch N_det psi_det psi_coef
call diagonalize_CI
call save_wavefunction
@ -38,7 +38,7 @@ program full_ci
integer :: n_det_before
print*,'Beginning the selection ...'
do while (N_det < n_det_max_fci.and.maxval(abs(pt2(1:N_st))) > pt2_max)
do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
n_det_before = N_det
call H_apply_FCI_no_skip(pt2, norm_pert, H_pert_diag, N_st)
@ -46,10 +46,10 @@ program full_ci
PROVIDE psi_det
PROVIDE psi_det_sorted
if (N_det > n_det_max_fci) then
if (N_det > N_det_max) then
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
N_det = n_det_max_fci
N_det = N_det_max
soft_touch N_det psi_det psi_coef
endif
call diagonalize_CI
@ -68,7 +68,7 @@ program full_ci
exit
endif
enddo
N_det = min(n_det_max_fci,N_det)
N_det = min(N_det_max,N_det)
touch N_det psi_det psi_coef
call diagonalize_CI
if(do_pt2_end)then

19
src/Perturbation/EZFIO.cfg Normal file
View File

@ -0,0 +1,19 @@
[do_pt2_end]
type: logical
doc: If true, compute the PT2 at the end of the selection
interface: input
default: True
[PT2_max]
type: PT2_energy
doc: The selection process stops when the largest PT2 (for all the state) is lower
than pt2_max in absolute value
interface: input
default: 0.0001
[var_pt2_ratio]
type: Normalized_float
doc: The selection process stops when the energy ratio variational/(variational+PT2)
is equal to var_pt2_ratio
interface: input
default: 0.75

4
tests/unit_test/unit_test.py
View File

@ -244,8 +244,8 @@ def run_full_ci_10k_pt2_end(geo, basis, pseudo):
ref_energy_var = defaultdict(dict)
ref_energy_pt2 = defaultdict(dict)
ref_energy_var["sto-3g"]["methane"] = Energy(-0.398058753535695E+02, None)
ref_energy_pt2["sto-3g"]["methane"] = Energy(-0.398059182483741E+02, None)
ref_energy_var["sto-3g"]["methane"] = Energy(-39.8058687211, None)
ref_energy_pt2["sto-3g"]["methane"] = Energy(-39.8059180427, None)
# ~#~#~#~ #
# I n i t #