367 lines
9.9 KiB
Fortran
367 lines
9.9 KiB
Fortran
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! ---
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BEGIN_PROVIDER [integer, List_all_comb_b2_size]
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implicit none
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PROVIDE j1b_type
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if((j1b_type .eq. 3) .or. (j1b_type .eq. 103)) then
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List_all_comb_b2_size = 2**nucl_num
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elseif((j1b_type .eq. 4) .or. (j1b_type .eq. 104)) then
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List_all_comb_b2_size = nucl_num + 1
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else
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print *, 'j1b_type = ', j1b_type, 'is not implemented'
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stop
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endif
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print *, ' nb of linear terms in the envelope is ', List_all_comb_b2_size
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [integer, List_all_comb_b2, (nucl_num, List_all_comb_b2_size)]
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implicit none
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integer :: i, j
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if(nucl_num .gt. 32) then
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print *, ' nucl_num = ', nucl_num, '> 32'
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stop
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endif
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List_all_comb_b2 = 0
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do i = 0, List_all_comb_b2_size-1
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do j = 0, nucl_num-1
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if (btest(i,j)) then
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List_all_comb_b2(j+1,i+1) = 1
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endif
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enddo
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enddo
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, List_all_comb_b2_coef, ( List_all_comb_b2_size)]
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&BEGIN_PROVIDER [ double precision, List_all_comb_b2_expo, ( List_all_comb_b2_size)]
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&BEGIN_PROVIDER [ double precision, List_all_comb_b2_cent, (3, List_all_comb_b2_size)]
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implicit none
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integer :: i, j, k, phase
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double precision :: tmp_alphaj, tmp_alphak
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double precision :: tmp_cent_x, tmp_cent_y, tmp_cent_z
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provide j1b_pen
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provide j1b_pen_coef
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List_all_comb_b2_coef = 0.d0
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List_all_comb_b2_expo = 0.d0
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List_all_comb_b2_cent = 0.d0
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if((j1b_type .eq. 3) .or. (j1b_type .eq. 103)) then
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do i = 1, List_all_comb_b2_size
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tmp_cent_x = 0.d0
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tmp_cent_y = 0.d0
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tmp_cent_z = 0.d0
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do j = 1, nucl_num
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tmp_alphaj = dble(List_all_comb_b2(j,i)) * j1b_pen(j)
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List_all_comb_b2_expo(i) += tmp_alphaj
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tmp_cent_x += tmp_alphaj * nucl_coord(j,1)
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tmp_cent_y += tmp_alphaj * nucl_coord(j,2)
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tmp_cent_z += tmp_alphaj * nucl_coord(j,3)
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enddo
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if(List_all_comb_b2_expo(i) .lt. 1d-10) cycle
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List_all_comb_b2_cent(1,i) = tmp_cent_x / List_all_comb_b2_expo(i)
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List_all_comb_b2_cent(2,i) = tmp_cent_y / List_all_comb_b2_expo(i)
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List_all_comb_b2_cent(3,i) = tmp_cent_z / List_all_comb_b2_expo(i)
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enddo
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! ---
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do i = 1, List_all_comb_b2_size
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do j = 2, nucl_num, 1
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tmp_alphaj = dble(List_all_comb_b2(j,i)) * j1b_pen(j)
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do k = 1, j-1, 1
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tmp_alphak = dble(List_all_comb_b2(k,i)) * j1b_pen(k)
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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)) &
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+ (nucl_coord(j,2) - nucl_coord(k,2)) * (nucl_coord(j,2) - nucl_coord(k,2)) &
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+ (nucl_coord(j,3) - nucl_coord(k,3)) * (nucl_coord(j,3) - nucl_coord(k,3)) )
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enddo
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enddo
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if(List_all_comb_b2_expo(i) .lt. 1d-10) cycle
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List_all_comb_b2_coef(i) = List_all_comb_b2_coef(i) / List_all_comb_b2_expo(i)
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enddo
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! ---
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do i = 1, List_all_comb_b2_size
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phase = 0
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do j = 1, nucl_num
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phase += List_all_comb_b2(j,i)
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enddo
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List_all_comb_b2_coef(i) = (-1.d0)**dble(phase) * dexp(-List_all_comb_b2_coef(i))
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enddo
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elseif((j1b_type .eq. 4) .or. (j1b_type .eq. 104)) then
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List_all_comb_b2_coef( 1) = 1.d0
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List_all_comb_b2_expo( 1) = 0.d0
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List_all_comb_b2_cent(1:3,1) = 0.d0
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do i = 1, nucl_num
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List_all_comb_b2_coef( i+1) = -1.d0 * j1b_pen_coef(i)
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List_all_comb_b2_expo( i+1) = j1b_pen(i)
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List_all_comb_b2_cent(1,i+1) = nucl_coord(i,1)
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List_all_comb_b2_cent(2,i+1) = nucl_coord(i,2)
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List_all_comb_b2_cent(3,i+1) = nucl_coord(i,3)
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enddo
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else
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print *, 'j1b_type = ', j1b_type, 'is not implemented'
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stop
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endif
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!print *, ' coeff, expo & cent of list b2'
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!do i = 1, List_all_comb_b2_size
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! print*, i, List_all_comb_b2_coef(i), List_all_comb_b2_expo(i)
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! print*, List_all_comb_b2_cent(1,i), List_all_comb_b2_cent(2,i), List_all_comb_b2_cent(3,i)
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!enddo
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ integer, List_all_comb_b3_size]
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implicit none
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double precision :: tmp
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if((j1b_type .eq. 3) .or. (j1b_type .eq. 103)) then
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List_all_comb_b3_size = 3**nucl_num
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elseif((j1b_type .eq. 4) .or. (j1b_type .eq. 104)) then
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tmp = 0.5d0 * dble(nucl_num) * (dble(nucl_num) + 3.d0)
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List_all_comb_b3_size = int(tmp) + 1
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else
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print *, 'j1b_type = ', j1b_type, 'is not implemented'
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stop
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endif
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print *, ' nb of linear terms in the square of the envelope is ', List_all_comb_b3_size
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [integer, List_all_comb_b3, (nucl_num, List_all_comb_b3_size)]
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implicit none
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integer :: i, j, ii, jj
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integer, allocatable :: M(:,:), p(:)
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if(nucl_num .gt. 32) then
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print *, ' nucl_num = ', nucl_num, '> 32'
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stop
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endif
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List_all_comb_b3(:,:) = 0
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List_all_comb_b3(:,List_all_comb_b3_size) = 2
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allocate(p(nucl_num))
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p = 0
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do i = 2, List_all_comb_b3_size-1
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do j = 1, nucl_num
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ii = 0
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do jj = 1, j-1, 1
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ii = ii + p(jj) * 3**(jj-1)
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enddo
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p(j) = modulo(i-1-ii, 3**j) / 3**(j-1)
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List_all_comb_b3(j,i) = p(j)
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enddo
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enddo
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, List_all_comb_b3_coef, ( List_all_comb_b3_size)]
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&BEGIN_PROVIDER [ double precision, List_all_comb_b3_expo, ( List_all_comb_b3_size)]
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&BEGIN_PROVIDER [ double precision, List_all_comb_b3_cent, (3, List_all_comb_b3_size)]
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implicit none
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integer :: i, j, k, phase
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integer :: ii
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double precision :: tmp_alphaj, tmp_alphak, facto
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double precision :: tmp1, tmp2, tmp3, tmp4
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double precision :: xi, yi, zi, xj, yj, zj
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double precision :: dx, dy, dz, r2
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provide j1b_pen
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provide j1b_pen_coef
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List_all_comb_b3_coef = 0.d0
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List_all_comb_b3_expo = 0.d0
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List_all_comb_b3_cent = 0.d0
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if((j1b_type .eq. 3) .or. (j1b_type .eq. 103)) then
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do i = 1, List_all_comb_b3_size
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do j = 1, nucl_num
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tmp_alphaj = dble(List_all_comb_b3(j,i)) * j1b_pen(j)
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List_all_comb_b3_expo(i) += tmp_alphaj
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List_all_comb_b3_cent(1,i) += tmp_alphaj * nucl_coord(j,1)
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List_all_comb_b3_cent(2,i) += tmp_alphaj * nucl_coord(j,2)
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List_all_comb_b3_cent(3,i) += tmp_alphaj * nucl_coord(j,3)
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enddo
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if(List_all_comb_b3_expo(i) .lt. 1d-10) cycle
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ASSERT(List_all_comb_b3_expo(i) .gt. 0d0)
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List_all_comb_b3_cent(1,i) = List_all_comb_b3_cent(1,i) / List_all_comb_b3_expo(i)
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List_all_comb_b3_cent(2,i) = List_all_comb_b3_cent(2,i) / List_all_comb_b3_expo(i)
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List_all_comb_b3_cent(3,i) = List_all_comb_b3_cent(3,i) / List_all_comb_b3_expo(i)
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enddo
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! ---
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do i = 1, List_all_comb_b3_size
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do j = 2, nucl_num, 1
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tmp_alphaj = dble(List_all_comb_b3(j,i)) * j1b_pen(j)
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do k = 1, j-1, 1
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tmp_alphak = dble(List_all_comb_b3(k,i)) * j1b_pen(k)
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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)) &
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+ (nucl_coord(j,2) - nucl_coord(k,2)) * (nucl_coord(j,2) - nucl_coord(k,2)) &
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+ (nucl_coord(j,3) - nucl_coord(k,3)) * (nucl_coord(j,3) - nucl_coord(k,3)) )
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enddo
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enddo
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if(List_all_comb_b3_expo(i) .lt. 1d-10) cycle
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List_all_comb_b3_coef(i) = List_all_comb_b3_coef(i) / List_all_comb_b3_expo(i)
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enddo
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! ---
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do i = 1, List_all_comb_b3_size
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facto = 1.d0
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phase = 0
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do j = 1, nucl_num
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tmp_alphaj = dble(List_all_comb_b3(j,i))
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facto *= 2.d0 / (gamma(tmp_alphaj+1.d0) * gamma(3.d0-tmp_alphaj))
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phase += List_all_comb_b3(j,i)
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enddo
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List_all_comb_b3_coef(i) = (-1.d0)**dble(phase) * facto * dexp(-List_all_comb_b3_coef(i))
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enddo
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elseif((j1b_type .eq. 4) .or. (j1b_type .eq. 104)) then
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ii = 1
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List_all_comb_b3_coef( ii) = 1.d0
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List_all_comb_b3_expo( ii) = 0.d0
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List_all_comb_b3_cent(1:3,ii) = 0.d0
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do i = 1, nucl_num
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ii = ii + 1
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List_all_comb_b3_coef( ii) = -2.d0 * j1b_pen_coef(i)
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List_all_comb_b3_expo( ii) = j1b_pen(i)
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List_all_comb_b3_cent(1,ii) = nucl_coord(i,1)
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List_all_comb_b3_cent(2,ii) = nucl_coord(i,2)
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List_all_comb_b3_cent(3,ii) = nucl_coord(i,3)
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enddo
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do i = 1, nucl_num
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ii = ii + 1
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List_all_comb_b3_coef( ii) = 1.d0 * j1b_pen_coef(i) * j1b_pen_coef(i)
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List_all_comb_b3_expo( ii) = 2.d0 * j1b_pen(i)
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List_all_comb_b3_cent(1,ii) = nucl_coord(i,1)
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List_all_comb_b3_cent(2,ii) = nucl_coord(i,2)
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List_all_comb_b3_cent(3,ii) = nucl_coord(i,3)
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enddo
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do i = 1, nucl_num-1
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tmp1 = j1b_pen(i)
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xi = nucl_coord(i,1)
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yi = nucl_coord(i,2)
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zi = nucl_coord(i,3)
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do j = i+1, nucl_num
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tmp2 = j1b_pen(j)
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tmp3 = tmp1 + tmp2
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tmp4 = 1.d0 / tmp3
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xj = nucl_coord(j,1)
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yj = nucl_coord(j,2)
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zj = nucl_coord(j,3)
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dx = xi - xj
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dy = yi - yj
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dz = zi - zj
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r2 = dx*dx + dy*dy + dz*dz
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ii = ii + 1
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! x 2 to avoid doing integrals twice
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List_all_comb_b3_coef( ii) = 2.d0 * dexp(-tmp1*tmp2*tmp4*r2) * j1b_pen_coef(i) * j1b_pen_coef(j)
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List_all_comb_b3_expo( ii) = tmp3
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List_all_comb_b3_cent(1,ii) = tmp4 * (tmp1 * xi + tmp2 * xj)
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List_all_comb_b3_cent(2,ii) = tmp4 * (tmp1 * yi + tmp2 * yj)
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List_all_comb_b3_cent(3,ii) = tmp4 * (tmp1 * zi + tmp2 * zj)
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enddo
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enddo
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else
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print *, 'j1b_type = ', j1b_type, 'is not implemented'
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stop
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endif
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!print *, ' coeff, expo & cent of list b3'
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!do i = 1, List_all_comb_b3_size
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! print*, i, List_all_comb_b3_coef(i), List_all_comb_b3_expo(i)
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! print*, List_all_comb_b3_cent(1,i), List_all_comb_b3_cent(2,i), List_all_comb_b3_cent(3,i)
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!enddo
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END_PROVIDER
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! ---
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