mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-21 19:13:29 +01:00
238 lines
6.4 KiB
Fortran
238 lines
6.4 KiB
Fortran
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ integer, List_all_comb_b2_size]
|
|
|
|
implicit none
|
|
|
|
List_all_comb_b2_size = 2**nucl_num
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ integer, List_all_comb_b2, (nucl_num, List_all_comb_b2_size)]
|
|
|
|
implicit none
|
|
integer :: i, j
|
|
|
|
if(nucl_num .gt. 32) then
|
|
print *, ' nucl_num = ', nucl_num, '> 32'
|
|
stop
|
|
endif
|
|
|
|
List_all_comb_b2 = 0
|
|
|
|
do i = 0, List_all_comb_b2_size-1
|
|
do j = 0, nucl_num-1
|
|
if (btest(i,j)) then
|
|
List_all_comb_b2(j+1,i+1) = 1
|
|
endif
|
|
enddo
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, List_all_comb_b2_coef, ( List_all_comb_b2_size)]
|
|
&BEGIN_PROVIDER [ double precision, List_all_comb_b2_expo, ( List_all_comb_b2_size)]
|
|
&BEGIN_PROVIDER [ double precision, List_all_comb_b2_cent, (3, List_all_comb_b2_size)]
|
|
|
|
implicit none
|
|
integer :: i, j, k, phase
|
|
double precision :: tmp_alphaj, tmp_alphak
|
|
double precision :: tmp_cent_x, tmp_cent_y, tmp_cent_z
|
|
|
|
provide j1b_pen
|
|
|
|
List_all_comb_b2_coef = 0.d0
|
|
List_all_comb_b2_expo = 0.d0
|
|
List_all_comb_b2_cent = 0.d0
|
|
|
|
do i = 1, List_all_comb_b2_size
|
|
|
|
tmp_cent_x = 0.d0
|
|
tmp_cent_y = 0.d0
|
|
tmp_cent_z = 0.d0
|
|
do j = 1, nucl_num
|
|
tmp_alphaj = dble(List_all_comb_b2(j,i)) * j1b_pen(j)
|
|
List_all_comb_b2_expo(i) += tmp_alphaj
|
|
tmp_cent_x += tmp_alphaj * nucl_coord(j,1)
|
|
tmp_cent_y += tmp_alphaj * nucl_coord(j,2)
|
|
tmp_cent_z += tmp_alphaj * nucl_coord(j,3)
|
|
enddo
|
|
|
|
if(List_all_comb_b2_expo(i) .lt. 1d-10) cycle
|
|
|
|
List_all_comb_b2_cent(1,i) = tmp_cent_x / List_all_comb_b2_expo(i)
|
|
List_all_comb_b2_cent(2,i) = tmp_cent_y / List_all_comb_b2_expo(i)
|
|
List_all_comb_b2_cent(3,i) = tmp_cent_z / List_all_comb_b2_expo(i)
|
|
enddo
|
|
|
|
! ---
|
|
|
|
do i = 1, List_all_comb_b2_size
|
|
|
|
do j = 2, nucl_num, 1
|
|
tmp_alphaj = dble(List_all_comb_b2(j,i)) * j1b_pen(j)
|
|
do k = 1, j-1, 1
|
|
tmp_alphak = dble(List_all_comb_b2(k,i)) * j1b_pen(k)
|
|
|
|
List_all_comb_b2_coef(i) += tmp_alphaj * tmp_alphak * ( (nucl_coord(j,1) - nucl_coord(k,1)) * (nucl_coord(j,1) - nucl_coord(k,1)) &
|
|
+ (nucl_coord(j,2) - nucl_coord(k,2)) * (nucl_coord(j,2) - nucl_coord(k,2)) &
|
|
+ (nucl_coord(j,3) - nucl_coord(k,3)) * (nucl_coord(j,3) - nucl_coord(k,3)) )
|
|
enddo
|
|
enddo
|
|
|
|
if(List_all_comb_b2_expo(i) .lt. 1d-10) cycle
|
|
|
|
List_all_comb_b2_coef(i) = List_all_comb_b2_coef(i) / List_all_comb_b2_expo(i)
|
|
enddo
|
|
|
|
! ---
|
|
|
|
do i = 1, List_all_comb_b2_size
|
|
|
|
phase = 0
|
|
do j = 1, nucl_num
|
|
phase += List_all_comb_b2(j,i)
|
|
enddo
|
|
|
|
List_all_comb_b2_coef(i) = (-1.d0)**dble(phase) * dexp(-List_all_comb_b2_coef(i))
|
|
enddo
|
|
|
|
!print *, ' coeff, expo & cent of list b2'
|
|
!do i = 1, List_all_comb_b2_size
|
|
! print*, i, List_all_comb_b2_coef(i), List_all_comb_b2_expo(i)
|
|
! print*, List_all_comb_b2_cent(1,i), List_all_comb_b2_cent(2,i), List_all_comb_b2_cent(3,i)
|
|
!enddo
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ integer, List_all_comb_b3_size]
|
|
|
|
implicit none
|
|
|
|
List_all_comb_b3_size = 3**nucl_num
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ integer, List_all_comb_b3, (nucl_num, List_all_comb_b3_size)]
|
|
|
|
implicit none
|
|
integer :: i, j, ii, jj
|
|
integer, allocatable :: M(:,:), p(:)
|
|
|
|
if(nucl_num .gt. 32) then
|
|
print *, ' nucl_num = ', nucl_num, '> 32'
|
|
stop
|
|
endif
|
|
|
|
List_all_comb_b3(:,:) = 0
|
|
List_all_comb_b3(:,List_all_comb_b3_size) = 2
|
|
|
|
allocate(p(nucl_num))
|
|
p = 0
|
|
|
|
do i = 2, List_all_comb_b3_size-1
|
|
do j = 1, nucl_num
|
|
|
|
ii = 0
|
|
do jj = 1, j-1, 1
|
|
ii = ii + p(jj) * 3**(jj-1)
|
|
enddo
|
|
p(j) = modulo(i-1-ii, 3**j) / 3**(j-1)
|
|
|
|
List_all_comb_b3(j,i) = p(j)
|
|
enddo
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, List_all_comb_b3_coef, ( List_all_comb_b3_size)]
|
|
&BEGIN_PROVIDER [ double precision, List_all_comb_b3_expo, ( List_all_comb_b3_size)]
|
|
&BEGIN_PROVIDER [ double precision, List_all_comb_b3_cent, (3, List_all_comb_b3_size)]
|
|
|
|
implicit none
|
|
integer :: i, j, k, phase
|
|
double precision :: tmp_alphaj, tmp_alphak, facto
|
|
|
|
provide j1b_pen
|
|
|
|
List_all_comb_b3_coef = 0.d0
|
|
List_all_comb_b3_expo = 0.d0
|
|
List_all_comb_b3_cent = 0.d0
|
|
|
|
do i = 1, List_all_comb_b3_size
|
|
|
|
do j = 1, nucl_num
|
|
tmp_alphaj = dble(List_all_comb_b3(j,i)) * j1b_pen(j)
|
|
List_all_comb_b3_expo(i) += tmp_alphaj
|
|
List_all_comb_b3_cent(1,i) += tmp_alphaj * nucl_coord(j,1)
|
|
List_all_comb_b3_cent(2,i) += tmp_alphaj * nucl_coord(j,2)
|
|
List_all_comb_b3_cent(3,i) += tmp_alphaj * nucl_coord(j,3)
|
|
|
|
enddo
|
|
|
|
if(List_all_comb_b3_expo(i) .lt. 1d-10) cycle
|
|
ASSERT(List_all_comb_b3_expo(i) .gt. 0d0)
|
|
|
|
List_all_comb_b3_cent(1,i) = List_all_comb_b3_cent(1,i) / List_all_comb_b3_expo(i)
|
|
List_all_comb_b3_cent(2,i) = List_all_comb_b3_cent(2,i) / List_all_comb_b3_expo(i)
|
|
List_all_comb_b3_cent(3,i) = List_all_comb_b3_cent(3,i) / List_all_comb_b3_expo(i)
|
|
enddo
|
|
|
|
! ---
|
|
|
|
do i = 1, List_all_comb_b3_size
|
|
|
|
do j = 2, nucl_num, 1
|
|
tmp_alphaj = dble(List_all_comb_b3(j,i)) * j1b_pen(j)
|
|
do k = 1, j-1, 1
|
|
tmp_alphak = dble(List_all_comb_b3(k,i)) * j1b_pen(k)
|
|
|
|
List_all_comb_b3_coef(i) += tmp_alphaj * tmp_alphak * ( (nucl_coord(j,1) - nucl_coord(k,1)) * (nucl_coord(j,1) - nucl_coord(k,1)) &
|
|
+ (nucl_coord(j,2) - nucl_coord(k,2)) * (nucl_coord(j,2) - nucl_coord(k,2)) &
|
|
+ (nucl_coord(j,3) - nucl_coord(k,3)) * (nucl_coord(j,3) - nucl_coord(k,3)) )
|
|
enddo
|
|
enddo
|
|
|
|
if(List_all_comb_b3_expo(i) .lt. 1d-10) cycle
|
|
|
|
List_all_comb_b3_coef(i) = List_all_comb_b3_coef(i) / List_all_comb_b3_expo(i)
|
|
enddo
|
|
|
|
! ---
|
|
|
|
do i = 1, List_all_comb_b3_size
|
|
|
|
facto = 1.d0
|
|
phase = 0
|
|
do j = 1, nucl_num
|
|
tmp_alphaj = dble(List_all_comb_b3(j,i))
|
|
|
|
facto *= 2.d0 / (gamma(tmp_alphaj+1.d0) * gamma(3.d0-tmp_alphaj))
|
|
phase += List_all_comb_b3(j,i)
|
|
enddo
|
|
|
|
List_all_comb_b3_coef(i) = (-1.d0)**dble(phase) * facto * dexp(-List_all_comb_b3_coef(i))
|
|
enddo
|
|
|
|
!print *, ' coeff, expo & cent of list b3'
|
|
!do i = 1, List_all_comb_b3_size
|
|
! print*, i, List_all_comb_b3_coef(i), List_all_comb_b3_expo(i)
|
|
! print*, List_all_comb_b3_cent(1,i), List_all_comb_b3_cent(2,i), List_all_comb_b3_cent(3,i)
|
|
!enddo
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|