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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-19 17:23:25 +02:00

CAS-CI with no vvvv

This commit is contained in:
Anthony Scemama 2019-06-24 15:32:26 +02:00
parent ecf8e0bb96
commit 2f340f4841
6 changed files with 46 additions and 0 deletions

3
src/casscf/NEED Normal file
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@ -0,0 +1,3 @@
cipsi
selectors_full
generators_cas

5
src/casscf/README.rst Normal file
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======
casscf
======
|CASSCF| program with the CIPSI algorithm.

14
src/casscf/casscf.irp.f Normal file
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program casscf_new
implicit none
BEGIN_DOC
! TODO : Put the documentation of the program here
END_DOC
no_vvvv_integrals = .True.
SOFT_TOUCH no_vvvv_integrals
call run
end
subroutine run
implicit none
call run_cipsi
end

12
src/casscf/class.irp.f Normal file
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BEGIN_PROVIDER [ logical, do_only_1h1p ]
&BEGIN_PROVIDER [ logical, do_only_cas ]
&BEGIN_PROVIDER [ logical, do_ddci ]
implicit none
BEGIN_DOC
! In the CAS case, all those are always false except do_only_cas
END_DOC
do_only_cas = .True.
do_only_1h1p = .False.
do_ddci = .False.
END_PROVIDER

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@ -683,6 +683,16 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
if( sum(abs(mat(1:N_states, p1, p2))) == 0d0) cycle
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
if (do_only_cas) then
integer, external :: number_of_holes, number_of_particles
if (number_of_particles(det)>0) then
cycle
endif
if (number_of_holes(det)>0) then
cycle
endif
endif
if (do_ddci) then
logical, external :: is_a_two_holes_two_particles
if (is_a_two_holes_two_particles(det)) then

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@ -1,10 +1,12 @@
BEGIN_PROVIDER [ logical, do_only_1h1p ]
&BEGIN_PROVIDER [ logical, do_only_cas ]
&BEGIN_PROVIDER [ logical, do_ddci ]
implicit none
BEGIN_DOC
! In the FCI case, all those are always false
END_DOC
do_only_1h1p = .False.
do_only_cas = .False.
do_ddci = .False.
END_PROVIDER