mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-21 11:03:29 +01:00
451 lines
13 KiB
Fortran
451 lines
13 KiB
Fortran
|
use map_module
|
||
|
|
|
||
|
|
!! MO Map
|
||
|
|
!! ======
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ type(map_type), mo_integrals_map ]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! MO integrals
|
||
|
|
END_DOC
|
||
|
|
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
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
subroutine insert_into_mo_integrals_map(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, 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 ]
|
||
|
|
&BEGIN_PROVIDER [ integer*8, mo_integrals_cache_max_8 ]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! Min and max values of the MOs for which the integrals are in the cache
|
||
|
|
END_DOC
|
||
|
|
mo_integrals_cache_min_8 = max(1_8,elec_alpha_num - 63_8)
|
||
|
|
mo_integrals_cache_max_8 = min(int(mo_num,8),mo_integrals_cache_min_8+127_8)
|
||
|
|
mo_integrals_cache_min = max(1,elec_alpha_num - 63)
|
||
|
|
mo_integrals_cache_max = min(mo_num,mo_integrals_cache_min+127)
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, mo_integrals_cache, (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
|
||
|
|
real(integral_kind) :: integral
|
||
|
|
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
|
||
|
|
call two_e_integrals_index(i4,j4,k4,l4,idx)
|
||
|
|
!DIR$ FORCEINLINE
|
||
|
|
call map_get(mo_integrals_map,idx,integral)
|
||
|
|
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(ii) = integral
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
!$OMP END PARALLEL DO
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
|
||
|
|
double precision function get_two_e_integral(i,j,k,l,map)
|
||
|
|
use map_module
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! Returns one integral <ij|kl> in the MO basis
|
||
|
|
END_DOC
|
||
|
|
integer, intent(in) :: i,j,k,l
|
||
|
|
integer(key_kind) :: idx
|
||
|
|
integer :: ii
|
||
|
|
integer*8 :: ii_8
|
||
|
|
type(map_type), intent(inout) :: map
|
||
|
|
real(integral_kind) :: tmp
|
||
|
|
PROVIDE mo_two_e_integrals_in_map mo_integrals_cache
|
||
|
|
ii = l-mo_integrals_cache_min
|
||
|
|
ii = ior(ii, k-mo_integrals_cache_min)
|
||
|
|
ii = ior(ii, j-mo_integrals_cache_min)
|
||
|
|
ii = ior(ii, i-mo_integrals_cache_min)
|
||
|
|
if (iand(ii, -128) /= 0) then
|
||
|
|
!DIR$ FORCEINLINE
|
||
|
|
call two_e_integrals_index(i,j,k,l,idx)
|
||
|
|
!DIR$ FORCEINLINE
|
||
|
|
call map_get(map,idx,tmp)
|
||
|
|
get_two_e_integral = 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
|
||
|
|
BEGIN_DOC
|
||
|
|
! Returns one integral <ij|kl> in the MO basis
|
||
|
|
END_DOC
|
||
|
|
integer, intent(in) :: i,j,k,l
|
||
|
|
double precision :: get_two_e_integral
|
||
|
|
PROVIDE mo_two_e_integrals_in_map mo_integrals_cache
|
||
|
|
PROVIDE mo_two_e_integrals_in_map
|
||
|
|
!DIR$ FORCEINLINE
|
||
|
|
mo_two_e_integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
|
||
|
|
return
|
||
|
|
end
|
||
|
|
|
||
|
|
subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map)
|
||
|
|
use map_module
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! Returns multiple integrals <ij|kl> in the MO basis, all
|
||
|
|
! i for j,k,l fixed.
|
||
|
|
END_DOC
|
||
|
|
integer, intent(in) :: j,k,l, sze
|
||
|
|
double precision, intent(out) :: out_val(sze)
|
||
|
|
type(map_type), intent(inout) :: map
|
||
|
|
integer :: i
|
||
|
|
double precision, external :: get_two_e_integral
|
||
|
|
PROVIDE mo_two_e_integrals_in_map mo_integrals_cache
|
||
|
|
|
||
|
|
integer :: ii, ii0
|
||
|
|
integer*8 :: ii_8, ii0_8
|
||
|
|
real(integral_kind) :: tmp
|
||
|
|
integer(key_kind) :: i1, idx
|
||
|
|
integer(key_kind) :: p,q,r,s,i2
|
||
|
|
PROVIDE mo_two_e_integrals_in_map mo_integrals_cache
|
||
|
|
|
||
|
|
ii0 = l-mo_integrals_cache_min
|
||
|
|
ii0 = ior(ii0, k-mo_integrals_cache_min)
|
||
|
|
ii0 = ior(ii0, j-mo_integrals_cache_min)
|
||
|
|
|
||
|
|
ii0_8 = int(l,8)-mo_integrals_cache_min_8
|
||
|
|
ii0_8 = ior( shiftl(ii0_8,7), int(k,8)-mo_integrals_cache_min_8)
|
||
|
|
ii0_8 = ior( shiftl(ii0_8,7), int(j,8)-mo_integrals_cache_min_8)
|
||
|
|
|
||
|
|
q = min(j,l)
|
||
|
|
s = max(j,l)
|
||
|
|
q = q+shiftr(s*s-s,1)
|
||
|
|
|
||
|
|
do i=1,sze
|
||
|
|
ii = ior(ii0, i-mo_integrals_cache_min)
|
||
|
|
if (iand(ii, -128) == 0) then
|
||
|
|
ii_8 = ior( shiftl(ii0_8,7), int(i,8)-mo_integrals_cache_min_8)
|
||
|
|
out_val(i) = mo_integrals_cache(ii_8)
|
||
|
|
else
|
||
|
|
p = min(i,k)
|
||
|
|
r = max(i,k)
|
||
|
|
p = p+shiftr(r*r-r,1)
|
||
|
|
i1 = min(p,q)
|
||
|
|
i2 = max(p,q)
|
||
|
|
idx = i1+shiftr(i2*i2-i2,1)
|
||
|
|
!DIR$ FORCEINLINE
|
||
|
|
call map_get(map,idx,tmp)
|
||
|
|
out_val(i) = dble(tmp)
|
||
|
|
endif
|
||
|
|
enddo
|
||
|
|
end
|
||
|
|
|
||
|
|
subroutine get_mo_two_e_integrals_ij(k,l,sze,out_array,map)
|
||
|
|
use map_module
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! Returns multiple integrals <ij|kl> in the MO basis, all
|
||
|
|
! i(1)j(2) 1/r12 k(1)l(2)
|
||
|
|
! i, j for k,l fixed.
|
||
|
|
END_DOC
|
||
|
|
integer, intent(in) :: k,l, sze
|
||
|
|
double precision, intent(out) :: out_array(sze,sze)
|
||
|
|
type(map_type), intent(inout) :: map
|
||
|
|
integer :: i,j,kk,ll,m
|
||
|
|
integer(key_kind),allocatable :: hash(:)
|
||
|
|
integer ,allocatable :: pairs(:,:), iorder(:)
|
||
|
|
real(integral_kind), allocatable :: tmp_val(:)
|
||
|
|
|
||
|
|
PROVIDE mo_two_e_integrals_in_map
|
||
|
|
allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze), &
|
||
|
|
tmp_val(sze*sze))
|
||
|
|
|
||
|
|
kk=0
|
||
|
|
out_array = 0.d0
|
||
|
|
do j=1,sze
|
||
|
|
do i=1,sze
|
||
|
|
kk += 1
|
||
|
|
!DIR$ FORCEINLINE
|
||
|
|
call two_e_integrals_index(i,j,k,l,hash(kk))
|
||
|
|
pairs(1,kk) = i
|
||
|
|
pairs(2,kk) = j
|
||
|
|
iorder(kk) = kk
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
logical :: integral_is_in_map
|
||
|
|
if (key_kind == 8) then
|
||
|
|
call i8radix_sort(hash,iorder,kk,-1)
|
||
|
|
else if (key_kind == 4) then
|
||
|
|
call iradix_sort(hash,iorder,kk,-1)
|
||
|
|
else if (key_kind == 2) then
|
||
|
|
call i2radix_sort(hash,iorder,kk,-1)
|
||
|
|
endif
|
||
|
|
|
||
|
|
call map_get_many(mo_integrals_map, hash, tmp_val, kk)
|
||
|
|
|
||
|
|
do ll=1,kk
|
||
|
|
m = iorder(ll)
|
||
|
|
i=pairs(1,m)
|
||
|
|
j=pairs(2,m)
|
||
|
|
out_array(i,j) = tmp_val(ll)
|
||
|
|
enddo
|
||
|
|
|
||
|
|
deallocate(pairs,hash,iorder,tmp_val)
|
||
|
|
end
|
||
|
|
|
||
|
|
subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map)
|
||
|
|
use map_module
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! Returns multiple integrals <ik|jl> in the MO basis, all
|
||
|
|
! i(1)j(1) 1/r12 k(2)l(2)
|
||
|
|
! i, j for k,l fixed.
|
||
|
|
END_DOC
|
||
|
|
integer, intent(in) :: k,l, sze
|
||
|
|
double precision, intent(out) :: out_array(sze,sze)
|
||
|
|
type(map_type), intent(inout) :: map
|
||
|
|
integer :: i,j,kk,ll,m
|
||
|
|
integer(key_kind),allocatable :: hash(:)
|
||
|
|
integer ,allocatable :: pairs(:,:), iorder(:)
|
||
|
|
real(integral_kind), allocatable :: tmp_val(:)
|
||
|
|
|
||
|
|
PROVIDE mo_two_e_integrals_in_map
|
||
|
|
allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze), &
|
||
|
|
tmp_val(sze*sze))
|
||
|
|
|
||
|
|
kk=0
|
||
|
|
out_array = 0.d0
|
||
|
|
do j=1,sze
|
||
|
|
do i=1,sze
|
||
|
|
kk += 1
|
||
|
|
!DIR$ FORCEINLINE
|
||
|
|
call two_e_integrals_index(i,k,j,l,hash(kk))
|
||
|
|
pairs(1,kk) = i
|
||
|
|
pairs(2,kk) = j
|
||
|
|
iorder(kk) = kk
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
logical :: integral_is_in_map
|
||
|
|
if (key_kind == 8) then
|
||
|
|
call i8radix_sort(hash,iorder,kk,-1)
|
||
|
|
else if (key_kind == 4) then
|
||
|
|
call iradix_sort(hash,iorder,kk,-1)
|
||
|
|
else if (key_kind == 2) then
|
||
|
|
call i2radix_sort(hash,iorder,kk,-1)
|
||
|
|
endif
|
||
|
|
|
||
|
|
call map_get_many(mo_integrals_map, hash, tmp_val, kk)
|
||
|
|
|
||
|
|
do ll=1,kk
|
||
|
|
m = iorder(ll)
|
||
|
|
i=pairs(1,m)
|
||
|
|
j=pairs(2,m)
|
||
|
|
out_array(i,j) = tmp_val(ll)
|
||
|
|
enddo
|
||
|
|
|
||
|
|
deallocate(pairs,hash,iorder,tmp_val)
|
||
|
|
end
|
||
|
|
|
||
|
|
|
||
|
|
subroutine get_mo_two_e_integrals_coulomb_ii(k,l,sze,out_val,map)
|
||
|
|
use map_module
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! Returns multiple integrals <ki|li>
|
||
|
|
! k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1)
|
||
|
|
! for k,l fixed.
|
||
|
|
END_DOC
|
||
|
|
integer, intent(in) :: k,l, sze
|
||
|
|
double precision, intent(out) :: out_val(sze)
|
||
|
|
type(map_type), intent(inout) :: map
|
||
|
|
integer :: i
|
||
|
|
integer(key_kind) :: hash(sze)
|
||
|
|
real(integral_kind) :: tmp_val(sze)
|
||
|
|
PROVIDE mo_two_e_integrals_in_map
|
||
|
|
|
||
|
|
integer :: kk
|
||
|
|
do i=1,sze
|
||
|
|
!DIR$ FORCEINLINE
|
||
|
|
call two_e_integrals_index(k,i,l,i,hash(i))
|
||
|
|
enddo
|
||
|
|
|
||
|
|
if (integral_kind == 8) then
|
||
|
|
call map_get_many(map, hash, out_val, sze)
|
||
|
|
else
|
||
|
|
call map_get_many(map, hash, tmp_val, sze)
|
||
|
|
! Conversion to double precision
|
||
|
|
do i=1,sze
|
||
|
|
out_val(i) = dble(tmp_val(i))
|
||
|
|
enddo
|
||
|
|
endif
|
||
|
|
end
|
||
|
|
|
||
|
|
subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map)
|
||
|
|
use map_module
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! Returns multiple integrals <ki|il>
|
||
|
|
! k(1)i(2) 1/r12 i(1)l(2) :: out_val(i1)
|
||
|
|
! for k,l fixed.
|
||
|
|
END_DOC
|
||
|
|
integer, intent(in) :: k,l, sze
|
||
|
|
double precision, intent(out) :: out_val(sze)
|
||
|
|
type(map_type), intent(inout) :: map
|
||
|
|
integer :: i
|
||
|
|
integer(key_kind) :: hash(sze)
|
||
|
|
real(integral_kind) :: tmp_val(sze)
|
||
|
|
PROVIDE mo_two_e_integrals_in_map
|
||
|
|
|
||
|
|
integer :: kk
|
||
|
|
do i=1,sze
|
||
|
|
!DIR$ FORCEINLINE
|
||
|
|
call two_e_integrals_index(k,i,i,l,hash(i))
|
||
|
|
enddo
|
||
|
|
|
||
|
|
if (integral_kind == 8) then
|
||
|
|
call map_get_many(map, hash, out_val, sze)
|
||
|
|
else
|
||
|
|
call map_get_many(map, hash, tmp_val, sze)
|
||
|
|
! Conversion to double precision
|
||
|
|
do i=1,sze
|
||
|
|
out_val(i) = dble(tmp_val(i))
|
||
|
|
enddo
|
||
|
|
endif
|
||
|
|
end
|
||
|
|
|
||
|
|
|
||
|
|
integer*8 function get_mo_map_size()
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! Return the number of elements in the MO map
|
||
|
|
END_DOC
|
||
|
|
get_mo_map_size = mo_integrals_map % n_elements
|
||
|
|
end
|
||
|
|
|
||
|
|
|
||
|
|
subroutine dump_mo_integrals(filename)
|
||
|
|
use map_module
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! Save to disk the |MO| integrals
|
||
|
|
END_DOC
|
||
|
|
character*(*), intent(in) :: filename
|
||
|
|
integer(cache_key_kind), pointer :: key(:)
|
||
|
|
real(integral_kind), pointer :: val(:)
|
||
|
|
integer*8 :: i,j, n
|
||
|
|
if (.not.mpi_master) then
|
||
|
|
return
|
||
|
|
endif
|
||
|
|
call ezfio_set_work_empty(.False.)
|
||
|
|
open(unit=66,file=filename,FORM='unformatted')
|
||
|
|
write(66) integral_kind, key_kind
|
||
|
|
write(66) mo_integrals_map%sorted, mo_integrals_map%map_size, &
|
||
|
|
mo_integrals_map%n_elements
|
||
|
|
do i=0_8,mo_integrals_map%map_size
|
||
|
|
write(66) mo_integrals_map%map(i)%sorted, mo_integrals_map%map(i)%map_size,&
|
||
|
|
mo_integrals_map%map(i)%n_elements
|
||
|
|
enddo
|
||
|
|
do i=0_8,mo_integrals_map%map_size
|
||
|
|
key => mo_integrals_map%map(i)%key
|
||
|
|
val => mo_integrals_map%map(i)%value
|
||
|
|
n = mo_integrals_map%map(i)%n_elements
|
||
|
|
write(66) (key(j), j=1,n), (val(j), j=1,n)
|
||
|
|
enddo
|
||
|
|
close(66)
|
||
|
|
|
||
|
|
end
|
||
|
|
|
||
|
|
|
||
|
|
integer function load_mo_integrals(filename)
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! Read from disk the |MO| integrals
|
||
|
|
END_DOC
|
||
|
|
character*(*), intent(in) :: filename
|
||
|
|
integer*8 :: i
|
||
|
|
integer(cache_key_kind), pointer :: key(:)
|
||
|
|
real(integral_kind), pointer :: val(:)
|
||
|
|
integer :: iknd, kknd
|
||
|
|
integer*8 :: n, j
|
||
|
|
load_mo_integrals = 1
|
||
|
|
open(unit=66,file=filename,FORM='unformatted',STATUS='UNKNOWN')
|
||
|
|
read(66,err=98,end=98) iknd, kknd
|
||
|
|
if (iknd /= integral_kind) then
|
||
|
|
print *, 'Wrong integrals kind in file :', iknd
|
||
|
|
stop 1
|
||
|
|
endif
|
||
|
|
if (kknd /= key_kind) then
|
||
|
|
print *, 'Wrong key kind in file :', kknd
|
||
|
|
stop 1
|
||
|
|
endif
|
||
|
|
read(66,err=98,end=98) mo_integrals_map%sorted, mo_integrals_map%map_size,&
|
||
|
|
mo_integrals_map%n_elements
|
||
|
|
do i=0_8, mo_integrals_map%map_size
|
||
|
|
read(66,err=99,end=99) mo_integrals_map%map(i)%sorted, &
|
||
|
|
mo_integrals_map%map(i)%map_size, mo_integrals_map%map(i)%n_elements
|
||
|
|
call cache_map_reallocate(mo_integrals_map%map(i),mo_integrals_map%map(i)%map_size)
|
||
|
|
enddo
|
||
|
|
do i=0_8, mo_integrals_map%map_size
|
||
|
|
key => mo_integrals_map%map(i)%key
|
||
|
|
val => mo_integrals_map%map(i)%value
|
||
|
|
n = mo_integrals_map%map(i)%n_elements
|
||
|
|
read(66,err=99,end=99) (key(j), j=1,n), (val(j), j=1,n)
|
||
|
|
enddo
|
||
|
|
call map_sort(mo_integrals_map)
|
||
|
|
load_mo_integrals = 0
|
||
|
|
return
|
||
|
|
99 continue
|
||
|
|
call map_deinit(mo_integrals_map)
|
||
|
|
98 continue
|
||
|
|
stop 'Problem reading mo_integrals_map file in work/'
|
||
|
|
|
||
|
|
end
|
||
|
|
|