mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-02 11:25:26 +02:00
Added save_dets for qmc
This commit is contained in:
parent
275fe6aca8
commit
d686bd8472
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|
||||
'PH-.ezfio' : {
|
||||
'closed EE 1' : 134.321350856619,
|
||||
'closed EE 2' : 134.321350856619,
|
||||
'closed EE 1' : 134.321350856672,
|
||||
'closed EE 2' : 134.321350856672,
|
||||
},
|
||||
'PH.ezfio' : {
|
||||
'closed EE 1' : 122.437412748208,
|
||||
'closed EE 2' : 122.437412748208,
|
||||
'closed EE 1' : 122.437412748261,
|
||||
'closed EE 2' : 122.437412748261,
|
||||
},
|
||||
'PS.ezfio' : {
|
||||
'closed EE 1' : 337.399174918811,
|
||||
'closed EE 2' : 337.399174918811,
|
||||
'closed EE 1' : 337.399174918842,
|
||||
'closed EE 2' : 337.399174918938,
|
||||
},
|
||||
'S2-.ezfio' : {
|
||||
'closed EE 1' : 366.631145257694,
|
||||
'closed EE 2' : 366.631145257694,
|
||||
'closed EE 1' : 366.631145257844,
|
||||
'closed EE 2' : 366.631145257844,
|
||||
},
|
||||
'S2.ezfio' : {
|
||||
'closed EE 1' : 349.393025860637,
|
||||
'closed EE 2' : 349.393025860638,
|
||||
'closed EE 1' : 349.393025860671,
|
||||
'closed EE 2' : 349.393025860784,
|
||||
},
|
||||
'S-.ezfio' : {
|
||||
'closed EE 1' : 149.690532122418,
|
||||
'closed EE 2' : 149.690532122418,
|
||||
'closed EE 1' : 149.690532122496,
|
||||
'closed EE 2' : 149.690532122496,
|
||||
},
|
||||
'S.ezfio' : {
|
||||
'closed EE 1' : 135.874356777585,
|
||||
'closed EE 2' : 135.874356777585,
|
||||
'closed EE 1' : 135.874356777663,
|
||||
'closed EE 2' : 135.874356777663,
|
||||
},
|
||||
'S+.ezfio' : {
|
||||
'closed EE 1' : 122.123776596645,
|
||||
'closed EE 2' : 122.123776596645,
|
||||
'closed EE 1' : 122.123776596720,
|
||||
'closed EE 2' : 122.123776596720,
|
||||
},
|
||||
'SH2.ezfio' : {
|
||||
'closed EE 1' : 164.890897641386,
|
||||
'closed EE 2' : 164.890897641387,
|
||||
'closed EE 1' : 164.890897641466,
|
||||
'closed EE 2' : 164.890897641466,
|
||||
},
|
||||
'SH2+.ezfio' : {
|
||||
'closed EE 1' : 149.571402805634,
|
||||
'closed EE 2' : 149.571402805634,
|
||||
'closed EE 1' : 149.571402805712,
|
||||
'closed EE 2' : 149.571402805712,
|
||||
},
|
||||
'SH3+.ezfio' : {
|
||||
'closed EE 1' : 165.224748502677,
|
||||
'closed EE 2' : 165.224748502677,
|
||||
'closed EE 1' : 165.224748502503,
|
||||
'closed EE 2' : 165.224748502756,
|
||||
},
|
||||
'SH-.ezfio' : {
|
||||
'closed EE 1' : 164.234391616941,
|
||||
'closed EE 2' : 164.234391616941,
|
||||
'closed EE 1' : 164.234391617026,
|
||||
'closed EE 2' : 164.234391617021,
|
||||
},
|
||||
'SH.ezfio' : {
|
||||
'closed EE 1' : 149.735566984218,
|
||||
'closed EE 2' : 149.735566984218,
|
||||
'closed EE 1' : 149.735566984296,
|
||||
'closed EE 2' : 149.735566984296,
|
||||
},
|
||||
'SH+.ezfio' : {
|
||||
'closed EE 1' : 135.194912694375,
|
||||
'closed EE 2' : 135.194912694375,
|
||||
'closed EE 1' : 135.194912694452,
|
||||
'closed EE 2' : 135.194912694452,
|
||||
},
|
||||
'Si2.ezfio' : {
|
||||
'closed EE 1' : 252.009475435561,
|
||||
'closed EE 2' : 252.009475435561,
|
||||
'closed EE 1' : 252.009475435566,
|
||||
'closed EE 2' : 252.009475435570,
|
||||
},
|
||||
'SiCl.ezfio' : {
|
||||
'closed EE 1' : 337.589119467964,
|
||||
'closed EE 2' : 337.589119467964,
|
||||
'closed EE 1' : 337.589119468281,
|
||||
'closed EE 2' : 337.589119468307,
|
||||
},
|
||||
'Si-.ezfio' : {
|
||||
'closed EE 1' : 100.655245383532,
|
||||
'closed EE 2' : 100.655245383532,
|
||||
'closed EE 1' : 100.655245383537,
|
||||
'closed EE 2' : 100.655245383537,
|
||||
},
|
||||
'Si.ezfio' : {
|
||||
'closed EE 1' : 101.074405980376,
|
||||
'closed EE 2' : 101.074405980376,
|
||||
'closed EE 1' : 101.074405980382,
|
||||
'closed EE 2' : 101.074405980382,
|
||||
},
|
||||
'SiH2_1A1.ezfio' : {
|
||||
'closed EE 1' : 121.568759037374,
|
||||
'closed EE 2' : 121.568759037374,
|
||||
'closed EE 1' : 121.568759037380,
|
||||
'closed EE 2' : 121.568759037380,
|
||||
},
|
||||
'SiH2_3B1.ezfio' : {
|
||||
'closed EE 1' : 109.736371635124,
|
||||
'closed EE 2' : 109.736371635124,
|
||||
'closed EE 1' : 109.736371635129,
|
||||
'closed EE 2' : 109.736371635129,
|
||||
},
|
||||
'SiH2-.ezfio' : {
|
||||
'closed EE 1' : 120.013498330336,
|
||||
'closed EE 2' : 120.013498330336,
|
||||
'closed EE 1' : 120.013498330342,
|
||||
'closed EE 2' : 120.013498330342,
|
||||
},
|
||||
'SiH3-.ezfio' : {
|
||||
'closed EE 1' : 131.341836161974,
|
||||
'closed EE 2' : 131.341836161974,
|
||||
'closed EE 1' : 131.341836161647,
|
||||
'closed EE 2' : 131.341836161980,
|
||||
},
|
||||
'SiH3.ezfio' : {
|
||||
'closed EE 1' : 120.770564151875,
|
||||
'closed EE 2' : 120.770564151875,
|
||||
'closed EE 1' : 120.770564151798,
|
||||
'closed EE 2' : 120.770564151881,
|
||||
},
|
||||
'SiH4.ezfio' : {
|
||||
'closed EE 1' : 132.845853820097,
|
||||
'closed EE 2' : 132.845853820097,
|
||||
'closed EE 1' : 132.845853049463,
|
||||
'closed EE 2' : 132.845853049466,
|
||||
},
|
||||
'SiH4+.ezfio' : {
|
||||
'closed EE 1' : 121.780967188690,
|
||||
'closed EE 2' : 121.780967188690,
|
||||
'closed EE 1' : 121.780967188436,
|
||||
'closed EE 2' : 121.780967188695,
|
||||
},
|
||||
'SiH-.ezfio' : {
|
||||
'closed EE 1' : 109.775714662952,
|
||||
'closed EE 2' : 109.775714662952,
|
||||
'closed EE 1' : 109.775714662971,
|
||||
'closed EE 2' : 109.775714662958,
|
||||
},
|
||||
'SiH.ezfio' : {
|
||||
'closed EE 1' : 110.756362067237,
|
||||
'closed EE 2' : 110.756362067237,
|
||||
'closed EE 1' : 110.756362067243,
|
||||
'closed EE 2' : 110.756362067243,
|
||||
},
|
||||
'SiS.ezfio' : {
|
||||
'closed EE 1' : 324.520272763461,
|
||||
'closed EE 2' : 324.520272763461,
|
||||
'closed EE 1' : 324.520272763365,
|
||||
'closed EE 2' : 324.520272763543,
|
||||
},
|
||||
}
|
||||
|
|
|
|||
|
|
@ -54,10 +54,13 @@ Documentation
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. 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>`_
|
||||
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).
|
||||
3rd index is :
|
||||
* 1 : hole for single exc
|
||||
|
|
@ -67,28 +70,28 @@ Documentation
|
|||
* 5 : hole 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
|
||||
|
||||
`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
|
||||
|
||||
`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
|
||||
|
||||
`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
|
||||
|
||||
`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
|
||||
|
||||
`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
|
||||
|
||||
`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_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)
|
||||
|
||||
`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)
|
||||
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
|
||||
.. 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
|
||||
|
|
|
|||
|
|
@ -256,7 +256,7 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num_align, ao_num) ]
|
|||
else
|
||||
double precision, allocatable :: T(:,:), M(:,:)
|
||||
! 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, &
|
||||
ao_overlap, size(ao_overlap,1), &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
|
|
|
|||
|
|
@ -119,6 +119,15 @@ Makefile.depend: Makefile
|
|||
|
||||
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:
|
||||
DEBUG=1 make -j 1 -C tests
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user