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CIS kpts

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This commit is contained in:
Kevin Gasperich 2020-07-02 10:48:20 -05:00
parent 5d0a54d30b
commit f71086571b
2 changed files with 50 additions and 40 deletions
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76
src/bitmask/bitmasks.irp.f
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@ -343,43 +343,45 @@ END_PROVIDER
!BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6) ]
! implicit none
! BEGIN_DOC
! ! Bitmasks for generator determinants.
! ! (N_int, alpha/beta, hole/particle, generator).
! !
! ! 3rd index is :
! !
! ! * 1 : hole for single exc
! !
! ! * 2 : particle for single exc
! !
! ! * 3 : hole for 1st exc of double
! !
! ! * 4 : particle for 1st exc of double
! !
! ! * 5 : hole for 2nd exc of double
! !
! ! * 6 : particle for 2nd exc of double
! !
! END_DOC
! logical :: exists
! PROVIDE ezfio_filename full_ijkl_bitmask
!
! integer :: ispin, i
! do ispin=1,2
! do i=1,N_int
! generators_bitmask(i,ispin,s_hole ) = reunion_of_inact_act_bitmask(i,ispin)
! generators_bitmask(i,ispin,s_part ) = reunion_of_act_virt_bitmask(i,ispin)
! generators_bitmask(i,ispin,d_hole1) = reunion_of_inact_act_bitmask(i,ispin)
! generators_bitmask(i,ispin,d_part1) = reunion_of_act_virt_bitmask(i,ispin)
! generators_bitmask(i,ispin,d_hole2) = reunion_of_inact_act_bitmask(i,ispin)
! generators_bitmask(i,ispin,d_part2) = reunion_of_act_virt_bitmask(i,ispin)
! enddo
! enddo
!
!END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask_kpts, (N_int,2,6,kpt_num) ]
implicit none
BEGIN_DOC
! Bitmasks for generator determinants.
! (N_int, alpha/beta, hole/particle, generator).
!
! 3rd index is :
!
! * 1 : hole for single exc
!
! * 2 : particle for single exc
!
! * 3 : hole for 1st exc of double
!
! * 4 : particle for 1st exc of double
!
! * 5 : hole for 2nd exc of double
!
! * 6 : particle for 2nd exc of double
!
END_DOC
logical :: exists
PROVIDE ezfio_filename full_ijkl_bitmask
integer :: ispin, i, k
do k=1,kpt_num
do ispin=1,2
do i=1,N_int
generators_bitmask_kpts(i,ispin,s_hole ,k) = reunion_of_inact_act_bitmask_kpts(i,ispin,k)
generators_bitmask_kpts(i,ispin,s_part ,k) = reunion_of_act_virt_bitmask_kpts(i,ispin,k)
generators_bitmask_kpts(i,ispin,d_hole1,k) = reunion_of_inact_act_bitmask_kpts(i,ispin,k)
generators_bitmask_kpts(i,ispin,d_part1,k) = reunion_of_act_virt_bitmask_kpts(i,ispin,k)
generators_bitmask_kpts(i,ispin,d_hole2,k) = reunion_of_inact_act_bitmask_kpts(i,ispin,k)
generators_bitmask_kpts(i,ispin,d_part2,k) = reunion_of_act_virt_bitmask_kpts(i,ispin,k)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), reunion_of_core_inact_bitmask_kpts, (N_int,2,kpt_num)]
implicit none

14
src/cis/cis.irp.f
View File

@ -57,10 +57,18 @@ subroutine run
implicit none
integer :: i
if(pseudo_sym)then
call H_apply_cis_sym
if (is_complex) then
if(pseudo_sym)then
call H_apply_cis_sym_kpts
else
call H_apply_cis_kpts
endif
else
call H_apply_cis
if(pseudo_sym)then
call H_apply_cis_sym
else
call H_apply_cis
endif
endif
print *, 'N_det = ', N_det
print*,'******************************'