mirror of
https://github.com/LCPQ/quantum_package
synced 2024-07-16 16:10:29 +02:00
68 lines
2.3 KiB
FortranFixed
68 lines
2.3 KiB
FortranFixed
|
BEGIN_SHELL [ /bin/bash ]
|
||
|
./h_apply.py
|
||
|
END_SHELL
|
||
|
|
||
|
|
||
|
subroutine fill_H_apply_buffer_cisd(n_selected,det_buffer,Nint)
|
||
|
use bitmasks
|
||
|
implicit none
|
||
|
BEGIN_DOC
|
||
|
! Fill the H_apply buffer with determiants for CISD
|
||
|
END_DOC
|
||
|
|
||
|
integer, intent(in) :: n_selected, Nint
|
||
|
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
|
||
|
integer :: i,j,k
|
||
|
integer :: new_size
|
||
|
new_size = H_apply_buffer_N_det + n_selected
|
||
|
if (new_size > h_apply_buffer_size) then
|
||
|
call resize_h_apply_buffer_det(max(h_apply_buffer_size*2,new_size))
|
||
|
endif
|
||
|
do i=1,H_apply_buffer_N_det
|
||
|
ASSERT (sum(popcnt(h_apply_buffer_det(:,1,i)) )== elec_alpha_num)
|
||
|
ASSERT (sum(popcnt(h_apply_buffer_det(:,2,i))) == elec_beta_num)
|
||
|
enddo
|
||
|
do i=1,n_selected
|
||
|
do j=1,N_int
|
||
|
h_apply_buffer_det(j,1,i+H_apply_buffer_N_det) = det_buffer(j,1,i)
|
||
|
h_apply_buffer_det(j,2,i+H_apply_buffer_N_det) = det_buffer(j,2,i)
|
||
|
enddo
|
||
|
ASSERT (sum(popcnt(h_apply_buffer_det(:,1,i+H_apply_buffer_N_det)) )== elec_alpha_num)
|
||
|
ASSERT (sum(popcnt(h_apply_buffer_det(:,2,i+H_apply_buffer_N_det))) == elec_beta_num)
|
||
|
H_apply_buffer_coef(i,:) = 0.d0
|
||
|
enddo
|
||
|
H_apply_buffer_N_det = new_size
|
||
|
do i=1,H_apply_buffer_N_det
|
||
|
ASSERT (sum(popcnt(h_apply_buffer_det(:,1,i)) )== elec_alpha_num)
|
||
|
ASSERT (sum(popcnt(h_apply_buffer_det(:,2,i))) == elec_beta_num)
|
||
|
enddo
|
||
|
SOFT_TOUCH H_apply_buffer_det H_apply_buffer_coef H_apply_buffer_N_det
|
||
|
end
|
||
|
|
||
|
|
||
|
subroutine H_apply_cisd
|
||
|
implicit none
|
||
|
BEGIN_DOC
|
||
|
! Calls H_apply on the HF determinant and selects all connected single and double
|
||
|
! excitations (of the same symmetry).
|
||
|
END_DOC
|
||
|
|
||
|
integer(bit_kind) :: hole_mask(N_int,2)
|
||
|
integer(bit_kind) :: particle_mask(N_int,2)
|
||
|
hole_mask(:,1) = HF_bitmask(:,1)
|
||
|
hole_mask(:,2) = HF_bitmask(:,2)
|
||
|
particle_mask(:,1) = iand(not(HF_bitmask(:,1)),full_ijkl_bitmask(:,1))
|
||
|
particle_mask(:,2) = iand(not(HF_bitmask(:,2)),full_ijkl_bitmask(:,2))
|
||
|
|
||
|
call H_apply_cisd_monoexc(HF_bitmask, &
|
||
|
hole_mask, particle_mask)
|
||
|
call H_apply_cisd_diexc(HF_bitmask, &
|
||
|
hole_mask, particle_mask, &
|
||
|
hole_mask, particle_mask )
|
||
|
|
||
|
call copy_H_apply_buffer_to_wf
|
||
|
|
||
|
end
|
||
|
|
||
|
|