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Removed diagonalize_s2

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This commit is contained in:
Anthony Scemama 2016-09-15 16:11:34 +02:00
parent 76f4087227
commit 9ddb60fd2e
3 changed files with 131 additions and 179 deletions
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149
plugins/MRCC_Utils/mrcc_utils.irp.f
View File

@ -167,7 +167,7 @@ END_PROVIDER
if (s2_eig) then
do j=1,N_det
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
if(dabs(s2-expected_s2).le.0.3d0)then
if(dabs(s2-expected_s2).le.0.5d0)then
i_state += 1
do i=1,N_det
CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j)
@ -193,95 +193,73 @@ END_PROVIDER
deallocate(eigenvectors,eigenvalues)
endif
if(diagonalize_s2.and.n_states_diag > 1.and. n_det >= n_states_diag)then
! Diagonalizing S^2 within the "n_states_diag" states found
allocate(s2_eigvalues(N_states_diag))
call diagonalize_s2_betweenstates(psi_det,CI_eigenvectors_dressed,n_det,size(psi_det,3),size(CI_eigenvectors_dressed,1),min(n_states_diag,n_det),s2_eigvalues)
if(s2_eig.and.n_states_diag > 1.and. n_det >= n_states_diag)then
! Diagonalizing S^2 within the "n_states_diag" states found
allocate(s2_eigvalues(N_states_diag))
call diagonalize_s2_betweenstates(psi_det,CI_eigenvectors_dressed,n_det,size(psi_det,3),size(CI_eigenvectors_dressed,1),min(n_states_diag,n_det),s2_eigvalues)
do j = 1, N_states_diag
do i = 1, N_det
psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
enddo
enddo
do j = 1, N_states_diag
do i = 1, N_det
psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
enddo
enddo
if(s2_eig)then
! Browsing the "n_states_diag" states and getting the lowest in energy "n_states" ones that have the S^2 value
! closer to the "expected_s2" set as input
! Browsing the "n_states_diag" states and getting the lowest in energy "n_states" ones that have the S^2 value
! closer to the "expected_s2" set as input
allocate(index_good_state_array(N_det),good_state_array(N_det))
good_state_array = .False.
i_state = 0
do j = 1, N_states_diag
if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then
good_state_array(j) = .True.
i_state +=1
index_good_state_array(i_state) = j
endif
enddo
! Sorting the i_state good states by energy
allocate(e_array(i_state),iorder(i_state))
do j = 1, i_state
do i = 1, N_det
CI_eigenvectors_dressed(i,j) = psi_coef(i,index_good_state_array(j))
enddo
CI_eigenvectors_s2_dressed(j) = s2_eigvalues(index_good_state_array(j))
call u0_H_u_0_mrcc(e_0,CI_eigenvectors_dressed(1,j),n_det,psi_det,N_int,mrcc_state)
CI_electronic_energy_dressed(j) = e_0
e_array(j) = e_0
iorder(j) = j
enddo
call dsort(e_array,iorder,i_state)
do j = 1, i_state
CI_electronic_energy_dressed(j) = e_array(j)
CI_eigenvectors_s2_dressed(j) = s2_eigvalues(index_good_state_array(iorder(j)))
do i = 1, N_det
CI_eigenvectors_dressed(i,j) = psi_coef(i,index_good_state_array(iorder(j)))
enddo
! call u0_H_u_0_mrcc(e_0,CI_eigenvectors_dressed(1,j),n_det,psi_det,N_int,mrcc_state)
! print*,'e = ',CI_electronic_energy_dressed(j)
! print*,'<e> = ',e_0
! call get_s2_u0(psi_det,CI_eigenvectors_dressed(1,j),N_det,size(CI_eigenvectors_dressed,1),s2)
! print*,'s^2 = ',CI_eigenvectors_s2_dressed(j)
! print*,'<s^2>= ',s2
enddo
deallocate(e_array,iorder)
allocate(index_good_state_array(N_det),good_state_array(N_det))
good_state_array = .False.
i_state = 0
do j = 1, N_states_diag
if(dabs(s2_eigvalues(j)-expected_s2).le.0.3d0)then
good_state_array(j) = .True.
i_state +=1
index_good_state_array(i_state) = j
endif
enddo
! Sorting the i_state good states by energy
allocate(e_array(i_state),iorder(i_state))
do j = 1, i_state
do i = 1, N_det
CI_eigenvectors_dressed(i,j) = psi_coef(i,index_good_state_array(j))
enddo
CI_eigenvectors_s2_dressed(j) = s2_eigvalues(index_good_state_array(j))
call u0_H_u_0_mrcc(e_0,CI_eigenvectors_dressed(1,j),n_det,psi_det,N_int,mrcc_state)
CI_electronic_energy_dressed(j) = e_0
e_array(j) = e_0
iorder(j) = j
enddo
call dsort(e_array,iorder,i_state)
do j = 1, i_state
CI_electronic_energy_dressed(j) = e_array(j)
CI_eigenvectors_s2_dressed(j) = s2_eigvalues(index_good_state_array(iorder(j)))
do i = 1, N_det
CI_eigenvectors_dressed(i,j) = psi_coef(i,index_good_state_array(iorder(j)))
enddo
! call u0_H_u_0_mrcc(e_0,CI_eigenvectors_dressed(1,j),n_det,psi_det,N_int,mrcc_state)
! print*,'e = ',CI_electronic_energy_dressed(j)
! print*,'<e> = ',e_0
! call get_s2_u0(psi_det,CI_eigenvectors_dressed(1,j),N_det,size(CI_eigenvectors_dressed,1),s2)
! print*,'s^2 = ',CI_eigenvectors_s2_dressed(j)
! print*,'<s^2>= ',s2
enddo
deallocate(e_array,iorder)
! Then setting the other states without any specific energy order
i_other_state = 0
do j = 1, N_states_diag
if(good_state_array(j))cycle
i_other_state +=1
do i = 1, N_det
CI_eigenvectors_dressed(i,i_state + i_other_state) = psi_coef(i,j)
enddo
CI_eigenvectors_s2_dressed(i_state + i_other_state) = s2_eigvalues(j)
call u0_H_u_0_mrcc(e_0,CI_eigenvectors_dressed(1,i_state + i_other_state),n_det,psi_det,N_int,mrcc_state)
CI_electronic_energy_dressed(i_state + i_other_state) = e_0
enddo
deallocate(index_good_state_array,good_state_array)
! Then setting the other states without any specific energy order
i_other_state = 0
do j = 1, N_states_diag
if(good_state_array(j))cycle
i_other_state +=1
do i = 1, N_det
CI_eigenvectors_dressed(i,i_state + i_other_state) = psi_coef(i,j)
enddo
CI_eigenvectors_s2_dressed(i_state + i_other_state) = s2_eigvalues(j)
call u0_H_u_0_mrcc(e_0,CI_eigenvectors_dressed(1,i_state + i_other_state),n_det,psi_det,N_int,mrcc_state)
CI_electronic_energy_dressed(i_state + i_other_state) = e_0
enddo
deallocate(index_good_state_array,good_state_array)
else
! Sorting the N_states_diag by energy, whatever the S^2 value is
allocate(e_array(n_states_diag),iorder(n_states_diag))
do j = 1, N_states_diag
call u0_H_u_0_mrcc(e_0,CI_eigenvectors_dressed(1,j),n_det,psi_det,N_int,mrcc_state)
e_array(j) = e_0
iorder(j) = j
enddo
call dsort(e_array,iorder,n_states_diag)
do j = 1, N_states_diag
CI_electronic_energy_dressed(j) = e_array(j)
do i = 1, N_det
CI_eigenvectors_dressed(i,j) = psi_coef(i,iorder(j))
enddo
CI_eigenvectors_s2_dressed(j) = s2_eigvalues(iorder(j))
enddo
deallocate(e_array,iorder)
endif
deallocate(s2_eigvalues)
deallocate(s2_eigvalues)
endif
@ -297,6 +275,7 @@ BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ]
character*(8) :: st
call write_time(output_determinants)
do j=1,N_states_diag
write(st,'(I4)') j
CI_energy_dressed(j) = CI_electronic_energy_dressed(j) + nuclear_repulsion
call write_double(output_determinants,CI_energy(j),'Energy of state '//trim(st))
call write_double(output_determinants,CI_eigenvectors_s2(j),'S^2 of state '//trim(st))

6
src/Determinants/EZFIO.cfg
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@ -40,12 +40,6 @@ doc: Force the wave function to be an eigenfunction of S^2
interface: ezfio,provider,ocaml
default: False
[diagonalize_s2]
type: logical
doc: Diagonalize the S^2 operator within the n_states_diag states required. Notice : the vectors are sorted by increasing S^2 values.
interface: ezfio,provider,ocaml
default: True
[threshold_davidson]
type: Threshold
doc: Thresholds of Davidson's algorithm

155
src/Determinants/diagonalize_CI.irp.f
View File

@ -92,7 +92,7 @@ END_PROVIDER
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,size(eigenvectors,1),s2)
s2_eigvalues(j) = s2
! Select at least n_states states with S^2 values closed to "expected_s2"
if(dabs(s2-expected_s2).le.0.3d0)then
if(dabs(s2-expected_s2).le.0.5d0)then
i_state +=1
index_good_state_array(i_state) = j
good_state_array(j) = .True.
@ -133,7 +133,7 @@ END_PROVIDER
print*,' We did not find any state with S^2 values close to ',expected_s2
print*,' We will then set the first N_states eigenvectors of the H matrix'
print*,' as the CI_eigenvectors'
print*,' You should consider more states and maybe ask for diagonalize_s2 to be .True. or just enlarge the CI space'
print*,' You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space'
print*,''
do j=1,min(N_states_diag,N_det)
do i=1,N_det
@ -159,94 +159,73 @@ END_PROVIDER
deallocate(eigenvectors,eigenvalues)
endif
if(diagonalize_s2.and.n_states_diag > 1.and. n_det >= n_states_diag)then
! Diagonalizing S^2 within the "n_states_diag" states found
allocate(s2_eigvalues(N_states_diag))
call diagonalize_s2_betweenstates(psi_det,CI_eigenvectors,n_det,size(psi_det,3),size(CI_eigenvectors,1),min(n_states_diag,n_det),s2_eigvalues)
if( s2_eig.and.(n_states_diag > 1).and.(n_det >= n_states_diag) )then
! Diagonalizing S^2 within the "n_states_diag" states found
allocate(s2_eigvalues(N_states_diag))
call diagonalize_s2_betweenstates(psi_det,CI_eigenvectors,n_det,size(psi_det,3),size(CI_eigenvectors,1),min(n_states_diag,n_det),s2_eigvalues)
do j = 1, N_states_diag
do i = 1, N_det
psi_coef(i,j) = CI_eigenvectors(i,j)
enddo
enddo
do j = 1, N_states_diag
do i = 1, N_det
psi_coef(i,j) = CI_eigenvectors(i,j)
enddo
enddo
if(s2_eig)then
! Browsing the "n_states_diag" states and getting the lowest in energy "n_states" ones that have the S^2 value
! closer to the "expected_s2" set as input
allocate(index_good_state_array(N_det),good_state_array(N_det))
good_state_array = .False.
i_state = 0
do j = 1, N_states_diag
if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then
good_state_array(j) = .True.
i_state +=1
index_good_state_array(i_state) = j
endif
enddo
! Sorting the i_state good states by energy
allocate(e_array(i_state),iorder(i_state))
do j = 1, i_state
do i = 1, N_det
CI_eigenvectors(i,j) = psi_coef(i,index_good_state_array(j))
enddo
CI_eigenvectors_s2(j) = s2_eigvalues(index_good_state_array(j))
call u0_H_u_0(e_0,CI_eigenvectors(1,j),n_det,psi_det,N_int)
CI_electronic_energy(j) = e_0
e_array(j) = e_0
iorder(j) = j
enddo
call dsort(e_array,iorder,i_state)
do j = 1, i_state
CI_electronic_energy(j) = e_array(j)
CI_eigenvectors_s2(j) = s2_eigvalues(index_good_state_array(iorder(j)))
do i = 1, N_det
CI_eigenvectors(i,j) = psi_coef(i,index_good_state_array(iorder(j)))
enddo
! call u0_H_u_0(e_0,CI_eigenvectors(1,j),n_det,psi_det,N_int)
! print*,'e = ',CI_electronic_energy(j)
! print*,'<e> = ',e_0
! call get_s2_u0(psi_det,CI_eigenvectors(1,j),N_det,size(CI_eigenvectors,1),s2)
! print*,'s^2 = ',CI_eigenvectors_s2(j)
! print*,'<s^2>= ',s2
enddo
deallocate(e_array,iorder)
! Then setting the other states without any specific energy order
i_other_state = 0
do j = 1, N_states_diag
if(good_state_array(j))cycle
i_other_state +=1
do i = 1, N_det
CI_eigenvectors(i,i_state + i_other_state) = psi_coef(i,j)
enddo
CI_eigenvectors_s2(i_state + i_other_state) = s2_eigvalues(j)
call u0_H_u_0(e_0,CI_eigenvectors(1,i_state + i_other_state),n_det,psi_det,N_int)
CI_electronic_energy(i_state + i_other_state) = e_0
enddo
deallocate(index_good_state_array,good_state_array)
! Browsing the "n_states_diag" states and getting the lowest in energy "n_states" ones that have the S^2 value
! closer to the "expected_s2" set as input
allocate(index_good_state_array(N_det),good_state_array(N_det))
good_state_array = .False.
i_state = 0
do j = 1, N_states_diag
if(dabs(s2_eigvalues(j)-expected_s2).le.0.3d0)then
good_state_array(j) = .True.
i_state +=1
index_good_state_array(i_state) = j
endif
enddo
! Sorting the i_state good states by energy
allocate(e_array(i_state),iorder(i_state))
do j = 1, i_state
do i = 1, N_det
CI_eigenvectors(i,j) = psi_coef(i,index_good_state_array(j))
enddo
CI_eigenvectors_s2(j) = s2_eigvalues(index_good_state_array(j))
call u0_H_u_0(e_0,CI_eigenvectors(1,j),n_det,psi_det,N_int)
CI_electronic_energy(j) = e_0
e_array(j) = e_0
iorder(j) = j
enddo
call dsort(e_array,iorder,i_state)
do j = 1, i_state
CI_electronic_energy(j) = e_array(j)
CI_eigenvectors_s2(j) = s2_eigvalues(index_good_state_array(iorder(j)))
do i = 1, N_det
CI_eigenvectors(i,j) = psi_coef(i,index_good_state_array(iorder(j)))
enddo
! call u0_H_u_0(e_0,CI_eigenvectors(1,j),n_det,psi_det,N_int)
! print*,'e = ',CI_electronic_energy(j)
! print*,'<e> = ',e_0
! call get_s2_u0(psi_det,CI_eigenvectors(1,j),N_det,size(CI_eigenvectors,1),s2)
! print*,'s^2 = ',CI_eigenvectors_s2(j)
! print*,'<s^2>= ',s2
enddo
deallocate(e_array,iorder)
! Then setting the other states without any specific energy order
i_other_state = 0
do j = 1, N_states_diag
if(good_state_array(j))cycle
i_other_state +=1
do i = 1, N_det
CI_eigenvectors(i,i_state + i_other_state) = psi_coef(i,j)
enddo
CI_eigenvectors_s2(i_state + i_other_state) = s2_eigvalues(j)
call u0_H_u_0(e_0,CI_eigenvectors(1,i_state + i_other_state),n_det,psi_det,N_int)
CI_electronic_energy(i_state + i_other_state) = e_0
enddo
deallocate(index_good_state_array,good_state_array)
else
! Sorting the N_states_diag by energy, whatever the S^2 value is
allocate(e_array(n_states_diag),iorder(n_states_diag))
do j = 1, N_states_diag
call u0_H_u_0(e_0,CI_eigenvectors(1,j),n_det,psi_det,N_int)
e_array(j) = e_0
iorder(j) = j
enddo
call dsort(e_array,iorder,n_states_diag)
do j = 1, N_states_diag
CI_electronic_energy(j) = e_array(j)
do i = 1, N_det
CI_eigenvectors(i,j) = psi_coef(i,iorder(j))
enddo
CI_eigenvectors_s2(j) = s2_eigvalues(iorder(j))
enddo
deallocate(e_array,iorder)
endif
deallocate(s2_eigvalues)
endif