mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-24 06:02:26 +02:00
started working on complex mo 2e ints
This commit is contained in:
Kevin Gasperich
parent
b39a7895f4
commit
7287312b73
|
|
@ -4,6 +4,7 @@ use map_module
|
|||
!! ======
|
||||
|
||||
BEGIN_PROVIDER [ type(map_type), mo_integrals_map ]
|
||||
&BEGIN_PROVIDER [ type(map_type), mo_integrals_map_2 ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! MO integrals
|
||||
|
|
@ -11,9 +12,17 @@ BEGIN_PROVIDER [ type(map_type), mo_integrals_map ]
|
|||
integer(key_kind) :: key_max
|
||||
integer(map_size_kind) :: sze
|
||||
call two_e_integrals_index(mo_num,mo_num,mo_num,mo_num,key_max)
|
||||
sze = key_max
|
||||
call map_init(mo_integrals_map,sze)
|
||||
print*, 'MO map initialized: ', sze
|
||||
if (is_periodic) then
|
||||
sze = key_max*2
|
||||
call map_init(mo_integrals_map,sze)
|
||||
call map_init(mo_integrals_map_2,sze)
|
||||
print*, 'MO maps initialized (complex): ', 2*sze
|
||||
else
|
||||
sze = key_max
|
||||
call map_init(mo_integrals_map,sze)
|
||||
call map_init(mo_integrals_map_2,1_map_size_kind)
|
||||
print*, 'MO map initialized: ', sze
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
subroutine insert_into_mo_integrals_map(n_integrals, &
|
||||
|
|
@ -32,6 +41,22 @@ subroutine insert_into_mo_integrals_map(n_integrals, &
|
|||
call map_update(mo_integrals_map, buffer_i, buffer_values, n_integrals, thr)
|
||||
end
|
||||
|
||||
subroutine insert_into_mo_integrals_map_2(n_integrals, &
|
||||
buffer_i, buffer_values, thr)
|
||||
use map_module
|
||||
implicit none
|
||||
|
||||
BEGIN_DOC
|
||||
! Create new entry into MO map, or accumulate in an existing entry
|
||||
END_DOC
|
||||
|
||||
integer, intent(in) :: n_integrals
|
||||
integer(key_kind), intent(inout) :: buffer_i(n_integrals)
|
||||
real(integral_kind), intent(inout) :: buffer_values(n_integrals)
|
||||
real(integral_kind), intent(in) :: thr
|
||||
call map_update(mo_integrals_map_2, buffer_i, buffer_values, n_integrals, thr)
|
||||
end
|
||||
|
||||
BEGIN_PROVIDER [ integer*4, mo_integrals_cache_min ]
|
||||
&BEGIN_PROVIDER [ integer*4, mo_integrals_cache_max ]
|
||||
&BEGIN_PROVIDER [ integer*8, mo_integrals_cache_min_8 ]
|
||||
|
|
@ -85,6 +110,44 @@ BEGIN_PROVIDER [ double precision, mo_integrals_cache, (0_8:128_8*128_8*128_8*12
|
|||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ complex*16, mo_integrals_cache_periodic, (0_8:128_8*128_8*128_8*128_8) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Cache of MO integrals for fast access
|
||||
END_DOC
|
||||
PROVIDE mo_two_e_integrals_in_map
|
||||
integer*8 :: i,j,k,l
|
||||
integer*4 :: i4,j4,k4,l4
|
||||
integer*8 :: ii
|
||||
integer(key_kind) :: idx
|
||||
complex(integral_kind) :: integral
|
||||
complex*16 :: get_mo_two_e_integrals_periodic_simple
|
||||
FREE ao_integrals_cache
|
||||
!$OMP PARALLEL DO PRIVATE (i,j,k,l,i4,j4,k4,l4,idx,ii,integral)
|
||||
do l=mo_integrals_cache_min_8,mo_integrals_cache_max_8
|
||||
l4 = int(l,4)
|
||||
do k=mo_integrals_cache_min_8,mo_integrals_cache_max_8
|
||||
k4 = int(k,4)
|
||||
do j=mo_integrals_cache_min_8,mo_integrals_cache_max_8
|
||||
j4 = int(j,4)
|
||||
do i=mo_integrals_cache_min_8,mo_integrals_cache_max_8
|
||||
i4 = int(i,4)
|
||||
!DIR$ FORCEINLINE
|
||||
integral = get_mo_two_e_integrals_periodic_simple(i,j,k,l,&
|
||||
mo_integrals_map,mo_integrals_map_2)
|
||||
ii = l-mo_integrals_cache_min_8
|
||||
ii = ior( shiftl(ii,7), k-mo_integrals_cache_min_8)
|
||||
ii = ior( shiftl(ii,7), j-mo_integrals_cache_min_8)
|
||||
ii = ior( shiftl(ii,7), i-mo_integrals_cache_min_8)
|
||||
mo_integrals_cache_periodic(ii) = integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
double precision function get_two_e_integral(i,j,k,l,map)
|
||||
use map_module
|
||||
|
|
@ -118,6 +181,39 @@ double precision function get_two_e_integral(i,j,k,l,map)
|
|||
endif
|
||||
end
|
||||
|
||||
complex*16 function get_two_e_integral_periodic(i,j,k,l,map,map2)
|
||||
use map_module
|
||||
implicit none
|
||||
! BEGIN_DOC
|
||||
! ! Returns one integral <ij|kl> in the MO basis
|
||||
! ! TODO: finish this
|
||||
! END_DOC
|
||||
! integer, intent(in) :: i,j,k,l
|
||||
! integer(key_kind) :: idx
|
||||
! integer :: ii
|
||||
! integer*8 :: ii_8
|
||||
! type(map_type), intent(inout) :: map
|
||||
! real(integral_kind) :: tmp
|
||||
! PROVIDE mo_two_e_integrals_in_map mo_integrals_cache_periodic
|
||||
! ii = l-mo_integrals_cache_min
|
||||
! ii = ior(ii, k-mo_integrals_cache_min)
|
||||
! ii = ior(ii, j-mo_integrals_cache_min)
|
||||
! ii = ior(ii, i-mo_integrals_cache_min)
|
||||
! if (iand(ii, -128) /= 0) then
|
||||
! !DIR$ FORCEINLINE
|
||||
! call two_e_integrals_index(i,j,k,l,idx)
|
||||
! !DIR$ FORCEINLINE
|
||||
! call map_get(map,idx,tmp)
|
||||
! get_two_e_integral_periodic = dble(tmp)
|
||||
! else
|
||||
! ii_8 = int(l,8)-mo_integrals_cache_min_8
|
||||
! ii_8 = ior( shiftl(ii_8,7), int(k,8)-mo_integrals_cache_min_8)
|
||||
! ii_8 = ior( shiftl(ii_8,7), int(j,8)-mo_integrals_cache_min_8)
|
||||
! ii_8 = ior( shiftl(ii_8,7), int(i,8)-mo_integrals_cache_min_8)
|
||||
! get_two_e_integral = mo_integrals_cache(ii_8)
|
||||
! endif
|
||||
end
|
||||
|
||||
|
||||
double precision function mo_two_e_integral(i,j,k,l)
|
||||
implicit none
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user