mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-23 03:53:29 +01:00
372 lines
9.5 KiB
Fortran
372 lines
9.5 KiB
Fortran
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [integer, List_env1s_size]
|
|
|
|
implicit none
|
|
|
|
PROVIDE env_type
|
|
|
|
if(env_type .eq. "None") then
|
|
|
|
List_env1s_size = 1
|
|
|
|
elseif(env_type .eq. "Prod_Gauss") then
|
|
|
|
List_env1s_size = 2**nucl_num
|
|
|
|
elseif(env_type .eq. "Sum_Gauss") then
|
|
|
|
List_env1s_size = nucl_num + 1
|
|
|
|
else
|
|
|
|
print *, ' Error in List_env1s_size: Unknown env_type = ', env_type
|
|
stop
|
|
|
|
endif
|
|
|
|
print *, ' nb of 1s-Gaussian in the envelope = ', List_env1s_size
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [integer, List_env1s, (nucl_num, List_env1s_size)]
|
|
|
|
implicit none
|
|
integer :: i, j
|
|
|
|
if(nucl_num .gt. 32) then
|
|
print *, ' nucl_num = ', nucl_num, '> 32'
|
|
stop
|
|
endif
|
|
|
|
List_env1s = 0
|
|
|
|
do i = 0, List_env1s_size-1
|
|
do j = 0, nucl_num-1
|
|
if (btest(i,j)) then
|
|
List_env1s(j+1,i+1) = 1
|
|
endif
|
|
enddo
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, List_env1s_coef, ( List_env1s_size)]
|
|
&BEGIN_PROVIDER [ double precision, List_env1s_expo, ( List_env1s_size)]
|
|
&BEGIN_PROVIDER [ double precision, List_env1s_cent, (3, List_env1s_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 env_type env_expo env_coef
|
|
|
|
if(env_type .eq. "None") then
|
|
|
|
List_env1s_coef( 1) = 1.d0
|
|
List_env1s_expo( 1) = 0.d0
|
|
List_env1s_cent(1:3,1) = 0.d0
|
|
|
|
elseif(env_type .eq. "Prod_Gauss") then
|
|
|
|
List_env1s_coef = 0.d0
|
|
List_env1s_expo = 0.d0
|
|
List_env1s_cent = 0.d0
|
|
|
|
do i = 1, List_env1s_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_env1s(j,i)) * env_expo(j)
|
|
List_env1s_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_env1s_expo(i) .lt. 1d-10) cycle
|
|
|
|
List_env1s_cent(1,i) = tmp_cent_x / List_env1s_expo(i)
|
|
List_env1s_cent(2,i) = tmp_cent_y / List_env1s_expo(i)
|
|
List_env1s_cent(3,i) = tmp_cent_z / List_env1s_expo(i)
|
|
enddo
|
|
|
|
! ---
|
|
|
|
do i = 1, List_env1s_size
|
|
|
|
do j = 2, nucl_num, 1
|
|
tmp_alphaj = dble(List_env1s(j,i)) * env_expo(j)
|
|
do k = 1, j-1, 1
|
|
tmp_alphak = dble(List_env1s(k,i)) * env_expo(k)
|
|
|
|
List_env1s_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_env1s_expo(i) .lt. 1d-10) cycle
|
|
|
|
List_env1s_coef(i) = List_env1s_coef(i) / List_env1s_expo(i)
|
|
enddo
|
|
|
|
! ---
|
|
|
|
do i = 1, List_env1s_size
|
|
|
|
phase = 0
|
|
do j = 1, nucl_num
|
|
phase += List_env1s(j,i)
|
|
enddo
|
|
|
|
List_env1s_coef(i) = (-1.d0)**dble(phase) * dexp(-List_env1s_coef(i))
|
|
enddo
|
|
|
|
elseif(env_type .eq. "Sum_Gauss") then
|
|
|
|
List_env1s_coef( 1) = 1.d0
|
|
List_env1s_expo( 1) = 0.d0
|
|
List_env1s_cent(1:3,1) = 0.d0
|
|
do i = 1, nucl_num
|
|
List_env1s_coef( i+1) = -1.d0 * env_coef(i)
|
|
List_env1s_expo( i+1) = env_expo(i)
|
|
List_env1s_cent(1,i+1) = nucl_coord(i,1)
|
|
List_env1s_cent(2,i+1) = nucl_coord(i,2)
|
|
List_env1s_cent(3,i+1) = nucl_coord(i,3)
|
|
enddo
|
|
|
|
else
|
|
|
|
print *, ' Error in List_env1s: Unknown env_type = ', env_type
|
|
stop
|
|
|
|
endif
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [integer, List_env1s_square_size]
|
|
|
|
implicit none
|
|
double precision :: tmp
|
|
|
|
if(env_type .eq. "None") then
|
|
|
|
List_env1s_square_size = 1
|
|
|
|
elseif(env_type .eq. "Prod_Gauss") then
|
|
|
|
List_env1s_square_size = 3**nucl_num
|
|
|
|
elseif(env_type .eq. "Sum_Gauss") then
|
|
|
|
tmp = 0.5d0 * dble(nucl_num) * (dble(nucl_num) + 3.d0)
|
|
List_env1s_square_size = int(tmp) + 1
|
|
|
|
else
|
|
|
|
print *, ' Error in List_env1s_square_size: Unknown env_type = ', env_type
|
|
stop
|
|
|
|
endif
|
|
|
|
print *, ' nb of 1s-Gaussian in the square of envelope = ', List_env1s_square_size
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [integer, List_env1s_square, (nucl_num, List_env1s_square_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_env1s_square(:,:) = 0
|
|
List_env1s_square(:,List_env1s_square_size) = 2
|
|
|
|
allocate(p(nucl_num))
|
|
p = 0
|
|
|
|
do i = 2, List_env1s_square_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_env1s_square(j,i) = p(j)
|
|
enddo
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, List_env1s_square_coef, ( List_env1s_square_size)]
|
|
&BEGIN_PROVIDER [ double precision, List_env1s_square_expo, ( List_env1s_square_size)]
|
|
&BEGIN_PROVIDER [ double precision, List_env1s_square_cent, (3, List_env1s_square_size)]
|
|
|
|
implicit none
|
|
integer :: i, j, k, phase
|
|
integer :: ii
|
|
double precision :: tmp_alphaj, tmp_alphak, facto
|
|
double precision :: tmp1, tmp2, tmp3, tmp4
|
|
double precision :: xi, yi, zi, xj, yj, zj
|
|
double precision :: dx, dy, dz, r2
|
|
|
|
provide env_type env_expo env_coef
|
|
|
|
if(env_type .eq. "None") then
|
|
|
|
List_env1s_square_coef( 1) = 1.d0
|
|
List_env1s_square_expo( 1) = 0.d0
|
|
List_env1s_square_cent(1:3,1) = 0.d0
|
|
|
|
elseif(env_type .eq. "Prod_Gauss") then
|
|
|
|
List_env1s_square_coef = 0.d0
|
|
List_env1s_square_expo = 0.d0
|
|
List_env1s_square_cent = 0.d0
|
|
|
|
do i = 1, List_env1s_square_size
|
|
|
|
do j = 1, nucl_num
|
|
tmp_alphaj = dble(List_env1s_square(j,i)) * env_expo(j)
|
|
List_env1s_square_expo(i) += tmp_alphaj
|
|
List_env1s_square_cent(1,i) += tmp_alphaj * nucl_coord(j,1)
|
|
List_env1s_square_cent(2,i) += tmp_alphaj * nucl_coord(j,2)
|
|
List_env1s_square_cent(3,i) += tmp_alphaj * nucl_coord(j,3)
|
|
|
|
enddo
|
|
|
|
if(List_env1s_square_expo(i) .lt. 1d-10) cycle
|
|
|
|
List_env1s_square_cent(1,i) = List_env1s_square_cent(1,i) / List_env1s_square_expo(i)
|
|
List_env1s_square_cent(2,i) = List_env1s_square_cent(2,i) / List_env1s_square_expo(i)
|
|
List_env1s_square_cent(3,i) = List_env1s_square_cent(3,i) / List_env1s_square_expo(i)
|
|
enddo
|
|
|
|
! ---
|
|
|
|
do i = 1, List_env1s_square_size
|
|
|
|
do j = 2, nucl_num, 1
|
|
tmp_alphaj = dble(List_env1s_square(j,i)) * env_expo(j)
|
|
do k = 1, j-1, 1
|
|
tmp_alphak = dble(List_env1s_square(k,i)) * env_expo(k)
|
|
|
|
List_env1s_square_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_env1s_square_expo(i) .lt. 1d-10) cycle
|
|
|
|
List_env1s_square_coef(i) = List_env1s_square_coef(i) / List_env1s_square_expo(i)
|
|
enddo
|
|
|
|
! ---
|
|
|
|
do i = 1, List_env1s_square_size
|
|
|
|
facto = 1.d0
|
|
phase = 0
|
|
do j = 1, nucl_num
|
|
tmp_alphaj = dble(List_env1s_square(j,i))
|
|
|
|
facto *= 2.d0 / (gamma(tmp_alphaj+1.d0) * gamma(3.d0-tmp_alphaj))
|
|
phase += List_env1s_square(j,i)
|
|
enddo
|
|
|
|
List_env1s_square_coef(i) = (-1.d0)**dble(phase) * facto * dexp(-List_env1s_square_coef(i))
|
|
enddo
|
|
|
|
elseif(env_type .eq. "Sum_Gauss") then
|
|
|
|
ii = 1
|
|
List_env1s_square_coef( ii) = 1.d0
|
|
List_env1s_square_expo( ii) = 0.d0
|
|
List_env1s_square_cent(1:3,ii) = 0.d0
|
|
|
|
do i = 1, nucl_num
|
|
ii = ii + 1
|
|
List_env1s_square_coef( ii) = -2.d0 * env_coef(i)
|
|
List_env1s_square_expo( ii) = env_expo(i)
|
|
List_env1s_square_cent(1,ii) = nucl_coord(i,1)
|
|
List_env1s_square_cent(2,ii) = nucl_coord(i,2)
|
|
List_env1s_square_cent(3,ii) = nucl_coord(i,3)
|
|
enddo
|
|
|
|
do i = 1, nucl_num
|
|
ii = ii + 1
|
|
List_env1s_square_coef( ii) = 1.d0 * env_coef(i) * env_coef(i)
|
|
List_env1s_square_expo( ii) = 2.d0 * env_expo(i)
|
|
List_env1s_square_cent(1,ii) = nucl_coord(i,1)
|
|
List_env1s_square_cent(2,ii) = nucl_coord(i,2)
|
|
List_env1s_square_cent(3,ii) = nucl_coord(i,3)
|
|
enddo
|
|
|
|
do i = 1, nucl_num-1
|
|
|
|
tmp1 = env_expo(i)
|
|
|
|
xi = nucl_coord(i,1)
|
|
yi = nucl_coord(i,2)
|
|
zi = nucl_coord(i,3)
|
|
|
|
do j = i+1, nucl_num
|
|
|
|
tmp2 = env_expo(j)
|
|
tmp3 = tmp1 + tmp2
|
|
tmp4 = 1.d0 / tmp3
|
|
|
|
xj = nucl_coord(j,1)
|
|
yj = nucl_coord(j,2)
|
|
zj = nucl_coord(j,3)
|
|
|
|
dx = xi - xj
|
|
dy = yi - yj
|
|
dz = zi - zj
|
|
r2 = dx*dx + dy*dy + dz*dz
|
|
|
|
ii = ii + 1
|
|
! x 2 to avoid doing integrals twice
|
|
List_env1s_square_coef( ii) = 2.d0 * dexp(-tmp1*tmp2*tmp4*r2) * env_coef(i) * env_coef(j)
|
|
List_env1s_square_expo( ii) = tmp3
|
|
List_env1s_square_cent(1,ii) = tmp4 * (tmp1 * xi + tmp2 * xj)
|
|
List_env1s_square_cent(2,ii) = tmp4 * (tmp1 * yi + tmp2 * yj)
|
|
List_env1s_square_cent(3,ii) = tmp4 * (tmp1 * zi + tmp2 * zj)
|
|
enddo
|
|
enddo
|
|
|
|
else
|
|
|
|
print *, ' Error in List_env1s_square: Unknown env_type = ', env_type
|
|
stop
|
|
|
|
endif
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|