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Merge pull request #5 from scemama/master

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Merge for error
This commit is contained in:
Thomas Applencourt 2015-04-07 17:06:47 +02:00
commit d92047176e
17 changed files with 121 additions and 105 deletions
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5
.gitattributes vendored Normal file
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@ -0,0 +1,5 @@
*.irp.f linguist-language=IRPF90
*.f linguist-language=Fortran
*.ml linguist-language=Ocaml
*.sh linguist-language=Bash
*.py linguist-language=Python

6
data/ezfio_defaults/determinants.ezfio_default
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@ -4,6 +4,6 @@ determinants
n_det_max_jacobi 1000
threshold_generators 0.99
threshold_selectors 0.999
read_wf False
s2_eig False
only_single_double_dm False
read_wf false
s2_eig false
only_single_double_dm false

49
data/ezfio_defaults/q_package.ezfio_default
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@ -1,60 +1,17 @@
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
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
en_2_2 false
all_singles
n_det_max_fci 50000
pt2_max 1.e-8
do_pt2_end False
do_pt2_end false
cassd
n_det_max_cassd 10000
pt2_max 1.e-4
do_pt2_end True
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

2
ocaml/Qpackage.ml
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@ -94,7 +94,7 @@ let get_ezfio_default_in_file ~directory ~data ~filename =
match (String.lsplit2 ~on:' ' (String.strip line)) with
| Some (l,r) ->
if (l = data) then
String.lowercase (String.strip r)
String.strip r
else
find_data rest
| None -> raise Not_found

4
ocaml/qp_run.ml
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@ -20,6 +20,10 @@ let run exe ezfio_file =
Printf.printf "===============\nQuantum Package\n===============\n\n";
Printf.printf "Date : %s\n\n%!" (Time.to_string time_start);
match (Sys.command ("qp_edit -c "^ezfio_file)) with
| 0 -> ()
| i -> failwith "Error: Input inconsistent\n";
;
let exe =
match (List.find ~f:(fun (x,_) -> x = exe) executables) with
| None -> assert false

18
ocaml/qptypes_generator.ml
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@ -150,15 +150,12 @@ end = struct
let to_string = function
| Huckel -> \"Huckel\"
| HCore -> \"HCore\"
| HCore -> \"Hcore\"
let of_string s =
let s =
String.lowercase s
in
match s with
| \"huckel\" -> Huckel
| \"hcore\" -> HCore
| \"Huckel\" -> Huckel
| \"Hcore\" -> HCore
| _ -> failwith (\"Wrong Guess type : \"^s)
end
@ -179,13 +176,10 @@ end = struct
| Write -> \"Write\"
| None -> \"None\"
let of_string s =
let s =
String.lowercase s
in
match s with
| \"read\" -> Read
| \"write\" -> Write
| \"none\" -> None
| \"Read\" -> Read
| \"Write\" -> Write
| \"None\" -> None
| _ -> failwith (\"Wrong IO type : \"^s)
end

20
scripts/ezfio_interface/ei_handler.py
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@ -12,8 +12,8 @@ By default all the option are executed.
Options:
-h --help
--path The path of the `EZFIO.cfg`, by default will look in the ${pwd}
--irpf90 Create the `ezfio_interface.ipf90`
who containt all the provider needed
--irpf90 Create the `ezfio_interface.irpf90`
which contains all the providers needed
(aka all with the `interface: input` parameter)
in `${pwd}`
--ezfio_config Create the `${module_lower}_ezfio_interface_config` in
@ -28,7 +28,7 @@ Options:
Format specification :
[provider_name] | the name of the provider in irp.f90
doc:{str} | Is the doc
Type:{str} | Is a fancy_type support by the ocaml
Type:{str} | Is a fancy_type supported by the ocaml
ezfio_name:{str} | Will be the name of the file for the ezfio
(optional by default is the name of the provider)
interface:{str} | The provider is a imput or a output
@ -67,13 +67,13 @@ Type = namedtuple('Type', 'fancy ocaml fortran')
def is_bool(str_):
"""
Take a string, if is a bool return the convert into
fortran and ocaml one.
Take a string, if is a bool return the conversion into
fortran and ocaml.
"""
if str_.lower() in ['true', '.true.']:
return Type(None, "True", ".True.")
elif str_.lower() in ['false', '.False.']:
return Type(None, "False", ".False")
return Type(None, "true", ".True.")
elif str_.lower() in ['false', '.false.']:
return Type(None, "false", ".False")
else:
raise TypeError
@ -81,7 +81,7 @@ def is_bool(str_):
def get_type_dict():
"""
This function makes the correspondance between the type of value read in
ezfio.cfg into the f90 and Ocam Type
ezfio.cfg into the f90 and Ocaml Type
return fancy_type[fancy_type] = namedtuple('Type', 'ocaml fortran')
For example fancy_type['Ndet'].fortran = interger
.ocaml = int
@ -154,7 +154,7 @@ def get_type_dict():
# q p _ t y p e s _ g e n e r a t e #
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
# Read the fancy_type, the ocaml. and convert the ocam to the fortran
# Read the fancy_type, the ocaml. and convert the ocaml to the fortran
for i in l_gen + l_un:
str_fancy_type = i.split()[1].strip()
str_ocaml_type = i.split()[3]

2
scripts/ezfio_with_default.py
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@ -121,6 +121,8 @@ END_PROVIDER
v = buffer[1]
name = self.name
try:
true = True
false = False
v_eval = eval(v)
if type(v_eval) == bool:
v = '.%s.'%(v)

10
src/Bielec_integrals/EZFIO.cfg
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@ -7,26 +7,26 @@ ezfio_name: direct
[disk_access_mo_integrals]
type: Disk_access
doc: Write, Read, None for MO integrals from disk (EZFIO folder)
doc: Read/Write MO integrals from/to disk [ Write | Read | None ]
interface: input
default: None
[disk_access_ao_integrals]
type: Disk_access
doc: Write or Read or None for AO integrals from disk (EZFIO folder)
doc: Read/Write AO integrals from/to disk [ Write | Read | None ]
interface: input
default: None
[ao_integrals_threshold]
type: Threshold
doc: If <pq|rs> < ao_integrals_threshold then <pq|rs> is null
doc: If |<pq|rs>| < ao_integrals_threshold then <pq|rs> is zero
interface: input
default: 1.e-15
ezfio_name: threshold_ao
[mo_integrals_threshold]
type: Threshold
doc: If <ij|kl> < ao_integrals_threshold then <pq|rs> is null
doc: If |<ij|kl>| < ao_integrals_threshold then <pq|rs> is zero
interface: input
default: 1.e-15
ezfio_name: threshold_mo
ezfio_name: threshold_mo

5
src/CISD/cisd.irp.f
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@ -13,8 +13,5 @@ program cisd
print *, 'E_corr = ',CI_electronic_energy(i) - ref_bitmask_energy
enddo
! call CISD_SC2(psi_det,psi_coef,eigvalues,size(psi_coef,1),N_det,N_states,N_int)
! do i = 1, N_states
! print*,'eigvalues(i) = ',eigvalues(i)
! enddo
call save_wavefunction
end

6
src/CISD_SC2_selected/EZFIO.cfg
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@ -1,6 +1,6 @@
[N_det_max_cisd_sc2]
type: Det_number_max
doc: Get n_det_max_cisd_sc2 from EZFIO file
doc: Max number of determinants
interface: input
default: 10000
@ -12,8 +12,8 @@ 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
doc: The selection process stops when the largest PT2 (for all the states) is lower
than abs(pt2_max)
interface: input
default: 0.0001

23
src/Dets/det_svd.irp.f
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@ -3,7 +3,7 @@ program det_svd
BEGIN_DOC
! Computes the SVD of the Alpha x Beta determinant coefficient matrix
END_DOC
integer :: i,j
integer :: i,j,k
read_wf = .True.
TOUCH read_wf
@ -40,17 +40,22 @@ program det_svd
print *, 'N_det_alpha = ', N_det_alpha_unique
print *, 'N_det_beta = ', N_det_beta_unique
print *, ''
! do i=1,N_det_alpha_unique
! do j=1,N_det_beta_unique
! print *, i,j,psi_svd_matrix(i,j,:)
! enddo
! enddo
print *, ''
call diagonalize_ci
print *, 'Energy = ', ci_energy
do i=1,N_det_alpha_unique
do j=1,N_det_beta_unique
do k=1,N_states
if (dabs(psi_svd_matrix(i,j,k)) < 1.d-15) then
psi_svd_matrix(i,j,k) = 0.d0
endif
enddo
enddo
enddo
print *, ''
print *, psi_svd_coefs(1:20,1)
! call save_wavefunction
call save_wavefunction
end

2
src/Dets/save_for_qmcchem.irp.f
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@ -42,8 +42,10 @@ subroutine save_dets_qmcchem
enddo
close(31)
call system('gzip -f '//trim(ezfio_filename)//'/mo_basis/mo_classif')
end
program save_for_qmc
call save_dets_qmcchem
call write_spindeterminants
end

4
src/Dets/spindeterminants.ezfio_config
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@ -7,4 +7,8 @@ spindeterminants
psi_det_alpha integer*8 (spindeterminants_n_int*spindeterminants_bit_kind/8,spindeterminants_n_det_alpha)
psi_det_beta integer*8 (spindeterminants_n_int*spindeterminants_bit_kind/8,spindeterminants_n_det_beta)
psi_coef_matrix double precision (spindeterminants_n_det_alpha,spindeterminants_n_det_beta,spindeterminants_n_states)
n_svd_coefs integer
psi_svd_alpha double precision (spindeterminants_n_det_alpha,spindeterminants_n_svd_coefs,spindeterminants_n_states)
psi_svd_beta double precision (spindeterminants_n_det_beta,spindeterminants_n_svd_coefs,spindeterminants_n_states)
psi_svd_coefs double precision (spindeterminants_n_svd_coefs,spindeterminants_n_states)

51
src/Dets/spindeterminants.irp.f
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@ -26,7 +26,7 @@ subroutine write_spindeterminants
enddo
call ezfio_set_spindeterminants_psi_det_alpha(psi_det_alpha_unique)
deallocate(tmpdet)
allocate(tmpdet(N_int2,N_det_beta_unique))
do i=1,N_det_beta_unique
do k=1,N_int
@ -38,7 +38,54 @@ subroutine write_spindeterminants
enddo
call ezfio_set_spindeterminants_psi_det_beta(psi_det_beta_unique)
deallocate(tmpdet)
call ezfio_set_spindeterminants_psi_coef_matrix(psi_svd_matrix)
integer :: n_svd_coefs
double precision :: norm, f
f = 1.d0/dble(N_states)
norm = 1.d0
do n_svd_coefs=1,N_det_alpha_unique
do k=1,N_states
norm -= psi_svd_coefs(n_svd_coefs,k)*psi_svd_coefs(n_svd_coefs,k)
enddo
if (norm < 1.d-6) then
exit
endif
enddo
n_svd_coefs -= 1
call ezfio_set_spindeterminants_n_svd_coefs(n_svd_coefs)
double precision, allocatable :: dtmp(:,:,:)
allocate(dtmp(N_det_alpha_unique,n_svd_coefs,N_states))
do k=1,N_states
do j=1,n_svd_coefs
do i=1,N_det_alpha_unique
dtmp(i,j,k) = psi_svd_alpha(i,j,k)
enddo
enddo
enddo
call ezfio_set_spindeterminants_psi_svd_alpha(dtmp)
deallocate(dtmp)
allocate(dtmp(N_det_beta_unique,n_svd_coefs,N_states))
do k=1,N_states
do j=1,n_svd_coefs
do i=1,N_det_beta_unique
dtmp(i,j,k) = psi_svd_beta(i,j,k)
enddo
enddo
enddo
call ezfio_set_spindeterminants_psi_svd_beta(dtmp)
deallocate(dtmp)
allocate(dtmp(n_svd_coefs,N_states,1))
do k=1,N_states
do j=1,n_svd_coefs
dtmp(j,k,1) = psi_svd_coefs(j,k)
enddo
enddo
call ezfio_set_spindeterminants_psi_svd_coefs(dtmp)
deallocate(dtmp)
end

4
src/Full_CI/EZFIO.cfg
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@ -32,11 +32,11 @@ default: 0.75
[energy]
type: double precision
doc: "Calculated Full CI energy"
doc: Calculated Selected FCI energy
interface: output
[energy_pt2]
type: double precision
doc: "Calculated Full CI energy"
doc: Calculated FCI energy + PT2
interface: output

15
src/MRCC/mrcc.irp.f
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@ -12,7 +12,6 @@ subroutine run
print *, N_det_cas
print *, N_det_sd
! call update_generators
integer :: i
print *, 'CAS'
print *, '==='
@ -21,13 +20,13 @@ subroutine run
call debug_det(psi_cas(1,1,i),N_int)
enddo
! print *, 'SD'
! print *, '=='
! do i=1,N_det_sd
! print *, psi_sd_coefs(i,:)
! call debug_det(psi_sd(1,1,i),N_int)
! enddo
!
print *, 'SD'
print *, '=='
do i=1,N_det_sd
print *, psi_sd_coefs(i,:)
call debug_det(psi_sd(1,1,i),N_int)
enddo
print *, 'MRCC'
print *, '===='
print *, ci_energy(:)