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https://gitlab.com/scemama/eplf
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One-electron density matrix OK + Bug corrected for phase factors
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Anthony Scemama
parent
cd0cc7b1a5
commit
fdaaa4cfe0
BIN
EZFIO.tar.gz
BIN
EZFIO.tar.gz
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2
configure
vendored
2
configure
vendored
@ -3248,7 +3248,7 @@ echo "export EPLF_HAS_MPI=$EPLF_HAS_MPI" >> $HOME/.eplfrc
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echo "export EPLF_MPIRUN=$MPIRUN" >> $HOME/.eplfrc
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echo "************************************"
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echo "To finish the installation:"
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echo "1) Add the following line to your $HOME/.basrhc file:"
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echo "1) Add the following line to your $HOME/.bashrc file:"
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echo ". $HOME/.eplfrc"
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echo "2) Execute"
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echo ". $HOME/.eplfrc"
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@ -211,7 +211,7 @@ echo "export EPLF_HAS_MPI=$EPLF_HAS_MPI" >> $HOME/.eplfrc
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echo "export EPLF_MPIRUN=$MPIRUN" >> $HOME/.eplfrc
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echo "************************************"
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echo "To finish the installation:"
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echo "1) Add the following line to your $HOME/.basrhc file:"
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echo "1) Add the following line to your $HOME/.bashrc file:"
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echo ". $HOME/.eplfrc"
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echo "2) Execute"
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echo ". $HOME/.eplfrc"
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@ -37,40 +37,10 @@ BEGIN_PROVIDER [ real, density_alpha_value_p ]
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density_alpha_value_p += mo_value_p(i)**2
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enddo
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! TODO vectorization
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integer :: k,j,l, ik, il
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real :: buffer
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real :: phase
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integer :: exc(4)
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PROVIDE det
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PROVIDE elec_alpha_num
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do k=1,det_num
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do l=1,det_num
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exc(1) = abs(det_exc(k,l,1))
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exc(2) = abs(det_exc(k,l,2))
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exc(3) = exc(1)+exc(2)
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exc(4) = exc(1)*exc(2)
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if (exc(4) /= 0) then
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exc(4) = exc(4)/abs(exc(4))
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else
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exc(4) = 1
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endif
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phase = dble(exc(4))
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if (exc(3) == 0) then
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buffer = 0.
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do i=1,elec_alpha_num-mo_closed_num
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buffer += mo_value_p(det(i,k,1))*mo_value_p(det(i,l,1))
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enddo
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density_alpha_value_p += phase*det_coef(k)*det_coef(l)*buffer
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else if ( (exc(3) == 1).and.(exc(1) == 1) ) then
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call get_single_excitation(k,l,ik,il,1)
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buffer = mo_value_p(ik)*mo_value_p(il)
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density_alpha_value_p += phase*det_coef(k)*det_coef(l)*buffer
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endif
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enddo
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do m=1,one_e_density_num
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i = one_e_density_indice(1,m)
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j = one_e_density_indice(2,m)
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density_alpha_value_p += mo_value_prod_p(i,j) * one_e_density_value(1,m)
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enddo
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END_PROVIDER
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@ -87,39 +57,10 @@ BEGIN_PROVIDER [ real, density_beta_value_p ]
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density_beta_value_p += mo_value_p(i)**2
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enddo
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! TODO vectorization
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integer :: k,j,l, ik, il
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real :: buffer
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real :: phase
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integer :: exc(4)
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PROVIDE det
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PROVIDE elec_beta_num
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do k=1,det_num
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do l=1,det_num
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exc(1) = abs(det_exc(k,l,1))
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exc(2) = abs(det_exc(k,l,2))
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exc(3) = exc(1)+exc(2)
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exc(4) = exc(1)*exc(2)
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if (exc(4) /= 0) then
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exc(4) = exc(4)/abs(exc(4))
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else
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exc(4) = 1
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endif
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phase = dble(exc(4))
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if (exc(3) == 0) then
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buffer = 0.
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do i=1,elec_beta_num-mo_closed_num
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buffer += mo_value_p(det(i,k,2))*mo_value_p(det(i,l,2))
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enddo
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density_beta_value_p += phase*det_coef(k)*det_coef(l)*buffer
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else if ( (exc(3) == 1).and.(exc(2) == 1) ) then
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call get_single_excitation(k,l,ik,il,2)
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buffer = mo_value_p(ik)*mo_value_p(il)
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density_beta_value_p += phase*det_coef(k)*det_coef(l)*buffer
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endif
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enddo
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do m=1,one_e_density_num
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i = one_e_density_indice(1,m)
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j = one_e_density_indice(2,m)
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density_beta_value_p += mo_value_prod_p(i,j) * one_e_density_value(2,m)
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enddo
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END_PROVIDER
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@ -46,21 +46,22 @@ END_PROVIDER
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integer function det_exc(k,l,p)
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implicit none
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! Degree of excitation between two determinants. Indices are alpha, beta
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! Degree of excitation+1 between two determinants. Indices are alpha, beta
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! The sign is the phase factor
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integer :: k,l,p
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integer :: i, j, jmax
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integer :: i, j
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jmax = elec_num_2(p)-mo_closed_num
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det_exc = 0
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do i=1,elec_num_2(p)-mo_closed_num
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do i=1,jmax
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logical :: found
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found = .False.
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do j=1,elec_num_2(p)-mo_closed_num
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do j=1,jmax
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if (det(j,l,p) == det(i,k,p)) then
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found = .True.
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! exit
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exit
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endif
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enddo
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if (.not.found) then
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@ -73,7 +74,10 @@ integer function det_exc(k,l,p)
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integer :: nperm
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nperm = 0
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integer :: buffer(0:mo_num-mo_closed_num)
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integer, allocatable, save :: buffer(:)
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if (.not. allocated(buffer)) then
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allocate (buffer(0:mo_num-mo_closed_num))
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endif
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do i=1,elec_num_2(p)-mo_closed_num
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buffer(i) = det(i,k,p)
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enddo
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@ -90,9 +94,10 @@ integer function det_exc(k,l,p)
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buffer(0) = buffer(i)
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buffer(i) = det(m,l,p)
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buffer(m) = buffer(0)
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nperm += 1
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nperm += m-i
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endif
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enddo
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det_exc += 1
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det_exc *= (1-2*mod( nperm, 2 ))
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end
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@ -268,8 +273,8 @@ BEGIN_PROVIDER [ integer, two_e_density_num_max ]
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integer :: det_exc
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do k=1,det_num
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do l=k,det_num
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exc(1) = abs(det_exc(k,l,1))
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exc(2) = abs(det_exc(k,l,2))
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exc(1) = abs(det_exc(k,l,1))-1
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exc(2) = abs(det_exc(k,l,2))-1
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exc(3) = exc(1)+exc(2)
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do p=1,2
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@ -319,14 +324,10 @@ END_PROVIDER
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exc(1) = det_exc(k,l,1)
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exc(2) = det_exc(k,l,2)
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exc(4) = exc(1)*exc(2)
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exc(1) = abs(exc(1))
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exc(2) = abs(exc(2))
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exc(1) = abs(exc(1))-1
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exc(2) = abs(exc(2))-1
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exc(3) = exc(1)+exc(2)
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if (exc(4) /= 0) then
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exc(4) = exc(4)/abs(exc(4))
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else
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exc(4) = 1
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endif
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exc(4) = exc(4)/abs(exc(4))
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phase = dble(exc(4))
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det_kl = phase*det_coef(k)*det_coef(l)
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@ -510,3 +511,47 @@ END_SHELL
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END_PROVIDER
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BEGIN_PROVIDER [ real, one_e_density_mo, (mo_active_num,mo_active_num,2) ]
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implicit none
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BEGIN_DOC
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! One electron spin density matrix in MO space
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END_DOC
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integer :: i,j,k,l,p, il, jl
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do p=1,2
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do i=1,mo_active_num
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do j=1,mo_active_num
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one_e_density_mo(j,i,p) = 0.
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enddo
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enddo
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enddo
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real :: ckl, phase
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integer :: exc(4), det_exc
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do k=1,det_num
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do l=k,det_num
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exc(1) = det_exc(k,l,1)
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exc(2) = det_exc(k,l,2)
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exc(4) = exc(1)*exc(2)
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exc(1) = abs(exc(1))-1
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exc(2) = abs(exc(2))-1
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exc(3) = exc(1)+exc(2)
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exc(4) = exc(4)/abs(exc(4))
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phase = dble(exc(4))
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ckl = det_coef(k)*det_coef(l)*phase
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do p=1,2
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if (exc(3) == 0) then
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do i=1,elec_num_2(p)-mo_closed_num
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il = det(i,k,p) - mo_closed_num
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one_e_density_mo(il,il,p) += ckl
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enddo
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else if ( (exc(3) == 1).and.(exc(p) == 1) ) then
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call get_single_excitation(k,l,il,jl,p)
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jl -= mo_closed_num
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il -= mo_closed_num
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one_e_density_mo(il,jl,p) += ckl
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one_e_density_mo(jl,il,p) += ckl
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endif
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enddo
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enddo
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enddo
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END_PROVIDER
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@ -350,10 +350,3 @@ double precision function mo_eplf_integral(i,j)
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end function
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