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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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commit
00a9fdc1b6
2
external/irpf90
vendored
2
external/irpf90
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Subproject commit 4ab1b175fc7ed0d96c1912f13dc53579b24157a6
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Subproject commit 0007f72f677fe7d61c5e1ed461882cb239517102
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@ -1,6 +1,7 @@
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use bitmasks
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use bitmasks
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BEGIN_PROVIDER [ double precision, psi_l_coef_bi_ortho, (psi_det_size,N_states) ]
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!BEGIN_PROVIDER [ double precision, psi_l_coef_bi_ortho, (psi_det_size,N_states) ]
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BEGIN_PROVIDER [ double precision, psi_l_coef_bi_ortho, (N_det,N_states) ]
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! The wave function coefficients. Initialized with Hartree-Fock if the |EZFIO| file
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! The wave function coefficients. Initialized with Hartree-Fock if the |EZFIO| file
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@ -68,7 +69,8 @@ BEGIN_PROVIDER [ double precision, psi_l_coef_bi_ortho, (psi_det_size,N_states)
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, psi_r_coef_bi_ortho, (psi_det_size,N_states) ]
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!BEGIN_PROVIDER [ double precision, psi_r_coef_bi_ortho, (psi_det_size,N_states) ]
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BEGIN_PROVIDER [ double precision, psi_r_coef_bi_ortho, (N_det,N_states) ]
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! The wave function coefficients. Initialized with Hartree-Fock if the |EZFIO| file
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! The wave function coefficients. Initialized with Hartree-Fock if the |EZFIO| file
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@ -326,7 +326,13 @@ end
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enddo
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enddo
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double precision, allocatable :: buffer(:,:)
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double precision, allocatable :: buffer(:,:)
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allocate(buffer(N_det,N_states))
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allocate(buffer(psi_det_size,N_states))
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! print*,N_det,N_states
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! print*,size(psi_l_coef_bi_ortho,1),size(psi_l_coef_bi_ortho,2)
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! print*,size(leigvec_tc_bi_orth,1),size(leigvec_tc_bi_orth,2)
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! print*,size(reigvec_tc_bi_orth,1),size(reigvec_tc_bi_orth,2)
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! print*,size(psi_r_coef_bi_ortho,1),size(psi_r_coef_bi_ortho,2)
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buffer = 0.d0
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do k = 1, N_states
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do k = 1, N_states
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do i = 1, N_det
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do i = 1, N_det
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psi_l_coef_bi_ortho(i,k) = leigvec_tc_bi_orth(i,k)
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psi_l_coef_bi_ortho(i,k) = leigvec_tc_bi_orth(i,k)
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