mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 14:01:46 +02:00
Added save_dets for qmc
This commit is contained in:
parent
275fe6aca8
commit
d686bd8472
@ -1,35 +1,35 @@
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|||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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|||||||
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||||||
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||||||
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|||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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|||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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|
||||||
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|
||||||
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|||||||
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|
||||||
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||||||
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||||||
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|||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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}
|
||||||
|
@ -54,10 +54,13 @@ Documentation
|
|||||||
.. Do not edit this section. It was auto-generated from the
|
.. Do not edit this section. It was auto-generated from the
|
||||||
.. NEEDED_MODULES file.
|
.. NEEDED_MODULES file.
|
||||||
|
|
||||||
|
`cis_ijkl_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L32>`_
|
||||||
|
Bitmask to include all possible single excitations from Hartree-Fock
|
||||||
|
|
||||||
`full_ijkl_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L12>`_
|
`full_ijkl_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L12>`_
|
||||||
Bitmask to include all possible MOs
|
Bitmask to include all possible MOs
|
||||||
|
|
||||||
`generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L88>`_
|
`generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L100>`_
|
||||||
Bitmasks for generator determinants. (N_int, alpha/beta, hole/particle, generator).
|
Bitmasks for generator determinants. (N_int, alpha/beta, hole/particle, generator).
|
||||||
3rd index is :
|
3rd index is :
|
||||||
* 1 : hole for single exc
|
* 1 : hole for single exc
|
||||||
@ -67,28 +70,28 @@ Documentation
|
|||||||
* 5 : hole for 2dn exc of double
|
* 5 : hole for 2dn exc of double
|
||||||
* 6 : particle for 2dn exc of double
|
* 6 : particle for 2dn exc of double
|
||||||
|
|
||||||
`hf_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L32>`_
|
`hf_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L44>`_
|
||||||
Hartree Fock bit mask
|
Hartree Fock bit mask
|
||||||
|
|
||||||
`i_bitmask_gen <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L174>`_
|
`i_bitmask_gen <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L186>`_
|
||||||
Current bitmask for the generators
|
Current bitmask for the generators
|
||||||
|
|
||||||
`i_bitmask_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L182>`_
|
`i_bitmask_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L194>`_
|
||||||
Current bitmask for the reference
|
Current bitmask for the reference
|
||||||
|
|
||||||
`n_generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L58>`_
|
`n_generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L70>`_
|
||||||
Number of bitmasks for generators
|
Number of bitmasks for generators
|
||||||
|
|
||||||
`n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L3>`_
|
`n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L3>`_
|
||||||
Number of 64-bit integers needed to represent determinants as binary strings
|
Number of 64-bit integers needed to represent determinants as binary strings
|
||||||
|
|
||||||
`n_reference_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L122>`_
|
`n_reference_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L134>`_
|
||||||
Number of bitmasks for reference
|
Number of bitmasks for reference
|
||||||
|
|
||||||
`ref_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L50>`_
|
`ref_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L62>`_
|
||||||
Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
|
Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
|
||||||
|
|
||||||
`reference_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L152>`_
|
`reference_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L164>`_
|
||||||
Bitmasks for reference determinants. (N_int, alpha/beta, hole/particle, reference)
|
Bitmasks for reference determinants. (N_int, alpha/beta, hole/particle, reference)
|
||||||
|
|
||||||
`bitstring_to_hexa <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L95>`_
|
`bitstring_to_hexa <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L95>`_
|
||||||
|
@ -34,4 +34,6 @@ subroutine save_dets_qmcchem
|
|||||||
deallocate(occ)
|
deallocate(occ)
|
||||||
end
|
end
|
||||||
|
|
||||||
|
program save_for_qmc
|
||||||
|
call save_dets_qmcchem
|
||||||
|
end
|
||||||
|
@ -10,6 +10,16 @@ Documentation
|
|||||||
.. Do not edit this section. It was auto-generated from the
|
.. Do not edit this section. It was auto-generated from the
|
||||||
.. NEEDED_MODULES file.
|
.. NEEDED_MODULES file.
|
||||||
|
|
||||||
|
`do_pt2_end <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/parameters.irp.f#L19>`_
|
||||||
|
if True then compute the PT2 when the selection process is finished
|
||||||
|
|
||||||
|
`n_det_max_fci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/parameters.irp.f#L1>`_
|
||||||
|
Max number od determinants in the wave function
|
||||||
|
|
||||||
|
`pt2_max <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/parameters.irp.f#L37>`_
|
||||||
|
The selection process stops when the largest PT2 (for all the states) is lower than pt2_max
|
||||||
|
in absolute value
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
Needed Modules
|
Needed Modules
|
||||||
|
@ -256,7 +256,7 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num_align, ao_num) ]
|
|||||||
else
|
else
|
||||||
double precision, allocatable :: T(:,:), M(:,:)
|
double precision, allocatable :: T(:,:), M(:,:)
|
||||||
! F_ao = S C F_mo C^t S
|
! F_ao = S C F_mo C^t S
|
||||||
allocate (T(mo_tot_num_align,mo_tot_num),M(ao_num_align,mo_tot_num))
|
allocate (T(mo_tot_num_align,mo_tot_num),M(ao_num_align,ao_num))
|
||||||
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
|
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
|
||||||
ao_overlap, size(ao_overlap,1), &
|
ao_overlap, size(ao_overlap,1), &
|
||||||
mo_coef, size(mo_coef,1), &
|
mo_coef, size(mo_coef,1), &
|
||||||
|
@ -119,6 +119,15 @@ Makefile.depend: Makefile
|
|||||||
|
|
||||||
include irpf90.make
|
include irpf90.make
|
||||||
|
|
||||||
|
# Check that there is no file named test.irp.f
|
||||||
|
ifeq (test.irp.f, $(wildcard test.irp.f))
|
||||||
|
$(info -------------------- Error --------------------)
|
||||||
|
$(info Having a file named test.irp.f is not allowed)
|
||||||
|
$(info because 'make test' should run the tests.)
|
||||||
|
$(info -----------------------------------------------)
|
||||||
|
$(error )
|
||||||
|
endif
|
||||||
|
|
||||||
test:
|
test:
|
||||||
DEBUG=1 make -j 1 -C tests
|
DEBUG=1 make -j 1 -C tests
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user