mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-08-30 07:53:39 +02:00
CASSDTQ
This commit is contained in:
parent
67e2818ee2
commit
dd65b2677b
25
devel/cassdtq/EZFIO.cfg
Normal file
25
devel/cassdtq/EZFIO.cfg
Normal file
@ -0,0 +1,25 @@
|
||||
[energy]
|
||||
type: double precision
|
||||
doc: Calculated Selected CASSD energy
|
||||
interface: ezfio
|
||||
size: (determinants.n_states)
|
||||
|
||||
[energy_pt2]
|
||||
type: double precision
|
||||
doc: Calculated CASSD energy + PT2
|
||||
interface: ezfio
|
||||
size: (determinants.n_states)
|
||||
|
||||
|
||||
[do_ddci]
|
||||
type: logical
|
||||
doc: If true, remove purely inactive double excitations
|
||||
interface: ezfio,provider,ocaml
|
||||
default: False
|
||||
|
||||
[do_only_1h1p]
|
||||
type: logical
|
||||
doc: If true, do only one hole/one particle excitations
|
||||
interface: ezfio,provider,ocaml
|
||||
default: False
|
||||
|
3
devel/cassdtq/NEED
Normal file
3
devel/cassdtq/NEED
Normal file
@ -0,0 +1,3 @@
|
||||
cipsi
|
||||
selectors_full
|
||||
|
5
devel/cassdtq/README.rst
Normal file
5
devel/cassdtq/README.rst
Normal file
@ -0,0 +1,5 @@
|
||||
======
|
||||
cisdtq
|
||||
======
|
||||
|
||||
Selected CI in the CISDTQ space.
|
22
devel/cassdtq/cassdtq.irp.f
Normal file
22
devel/cassdtq/cassdtq.irp.f
Normal file
@ -0,0 +1,22 @@
|
||||
program cassdtq
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Selected CISDTQ with stochastic selection and PT2.
|
||||
END_DOC
|
||||
|
||||
if (.not.is_zmq_slave) then
|
||||
PROVIDE psi_det psi_coef mo_two_e_integrals_in_map
|
||||
|
||||
if (do_pt2) then
|
||||
call run_stochastic_cipsi
|
||||
else
|
||||
call run_cipsi
|
||||
endif
|
||||
|
||||
else
|
||||
PROVIDE mo_two_e_integrals_in_map
|
||||
|
||||
call run_slave_cipsi
|
||||
|
||||
endif
|
||||
end
|
8
devel/cassdtq/class.irp.f
Normal file
8
devel/cassdtq/class.irp.f
Normal file
@ -0,0 +1,8 @@
|
||||
BEGIN_PROVIDER [ logical, do_only_cas ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! In the CASSDTQ case, all those are always false
|
||||
END_DOC
|
||||
do_only_cas = .False.
|
||||
END_PROVIDER
|
||||
|
78
devel/cassdtq/generators.irp.f
Normal file
78
devel/cassdtq/generators.irp.f
Normal file
@ -0,0 +1,78 @@
|
||||
use bitmasks
|
||||
|
||||
logical function is_a_generator(det)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer(bit_kind), intent(in) :: det(N_int,2)
|
||||
integer :: na, nb
|
||||
integer, external :: number_of_holes, number_of_particles
|
||||
provide N_int
|
||||
na = number_of_holes(det)
|
||||
nb = number_of_particles(det)
|
||||
is_a_generator = (na <= 2) .and. (nb <= 2)
|
||||
end
|
||||
|
||||
BEGIN_PROVIDER [ integer, N_det_generators ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of generator detetrminants
|
||||
END_DOC
|
||||
integer :: i,k,l
|
||||
logical, external :: is_a_generator
|
||||
provide N_int
|
||||
call write_time(6)
|
||||
N_det_generators = 0
|
||||
do i=1,N_det
|
||||
if (is_a_generator(psi_det_sorted(1,1,i))) then
|
||||
N_det_generators += 1
|
||||
endif
|
||||
enddo
|
||||
N_det_generators = max(N_det_generators,1)
|
||||
call write_int(6,N_det_generators,'Number of generators')
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ]
|
||||
&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (psi_det_size,N_states) ]
|
||||
&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (psi_det_size) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! For Single reference wave functions, the generator is the
|
||||
! Hartree-Fock determinant
|
||||
END_DOC
|
||||
integer :: i, k, l, m
|
||||
logical, external :: is_a_generator
|
||||
integer, allocatable :: nongen(:)
|
||||
integer :: inongen
|
||||
|
||||
allocate(nongen(N_det))
|
||||
|
||||
inongen = 0
|
||||
m=0
|
||||
do i=1,N_det
|
||||
if (is_a_generator(psi_det_sorted(1,1,i))) then
|
||||
m = m+1
|
||||
psi_det_sorted_gen_order(i) = m
|
||||
do k=1,N_int
|
||||
psi_det_generators(k,1,m) = psi_det_sorted(k,1,i)
|
||||
psi_det_generators(k,2,m) = psi_det_sorted(k,2,i)
|
||||
enddo
|
||||
psi_coef_generators(m,:) = psi_coef_sorted(i,:)
|
||||
else
|
||||
inongen += 1
|
||||
nongen(inongen) = i
|
||||
endif
|
||||
enddo
|
||||
|
||||
psi_det_sorted_gen(:,:,:N_det_generators) = psi_det_generators(:,:,:N_det_generators)
|
||||
psi_coef_sorted_gen(:N_det_generators, :) = psi_coef_generators(:N_det_generators, :)
|
||||
do i=1,inongen
|
||||
psi_det_sorted_gen_order(nongen(i)) = N_det_generators+i
|
||||
psi_det_sorted_gen(:,:,N_det_generators+i) = psi_det_sorted(:,:,nongen(i))
|
||||
psi_coef_sorted_gen(N_det_generators+i, :) = psi_coef_sorted(nongen(i),:)
|
||||
end do
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
9
devel/cassdtq/save_energy.irp.f
Normal file
9
devel/cassdtq/save_energy.irp.f
Normal file
@ -0,0 +1,9 @@
|
||||
subroutine save_energy(E,pt2)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Saves the energy in |EZFIO|.
|
||||
END_DOC
|
||||
double precision, intent(in) :: E(N_states), pt2(N_states)
|
||||
call ezfio_set_cassdtq_energy(E(1:N_states))
|
||||
call ezfio_set_cassdtq_energy_pt2(E(1:N_states)+pt2(1:N_states))
|
||||
end
|
Loading…
Reference in New Issue
Block a user