fixed a bug in two_rdm, added the possibility to Write/Read the all_states active 2 rdm
This commit is contained in:
Emmanuel Giner
parent
7ea6226a47
commit
25102d79a3
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@ -0,0 +1,5 @@
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[n_act_orb]
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type: integer
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doc: Number of active |MOs|
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interface: ezfio
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@ -49,9 +49,10 @@ BEGIN_PROVIDER [ integer, n_act_orb]
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n_act_orb += 1
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endif
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enddo
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call write_int(6,n_act_orb, 'Number of active MOs')
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if (mpi_master) then
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call ezfio_set_bitmask_n_act_orb(n_act_orb)
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ integer, n_virt_orb ]
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@ -0,0 +1,48 @@
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[two_rdm_ab_disk]
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type: double precision
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doc: active part of the two body rdm alpha/beta stored on disk
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interface: ezfio
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size: (bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,determinants.n_states)
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[io_two_body_rdm_ab]
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type: Disk_access
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doc: Read/Write the active part of the two-body rdm for alpha/beta electrons from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
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[two_rdm_aa_disk]
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type: double precision
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doc: active part of the two body rdm alpha/alpha stored on disk
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interface: ezfio
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size: (bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,determinants.n_states)
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[io_two_body_rdm_aa]
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type: Disk_access
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doc: Read/Write the active part of the two-body rdm for alpha/alpha electrons from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
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[two_rdm_bb_disk]
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type: double precision
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doc: active part of the two body rdm beta/beta stored on disk
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interface: ezfio
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size: (bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,determinants.n_states)
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[io_two_body_rdm_bb]
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type: Disk_access
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doc: Read/Write the active part of the two-body rdm for beta/beta electrons from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
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[two_rdm_spin_trace_disk]
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type: double precision
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doc: active part of the two body rdm spin trace stored on disk
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interface: ezfio
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size: (bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,determinants.n_states)
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[io_two_body_rdm_spin_trace]
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type: Disk_access
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doc: Read/Write the active part of the two-body rdm for spin trace electrons from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
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@ -3,7 +3,6 @@ two_body_rdm
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============
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Contains the two rdms $\alpha\alpha$, $\beta\beta$ and $\alpha\beta$ stored as
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arrays, with pysicists notation, consistent with the two-electron integrals in the
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MO basis.
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arrays, with pysicists notation, consistent with the two-electron integrals in the MO basis.
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@ -26,8 +26,17 @@
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ispin = 3
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act_2_rdm_ab_mo = 0.d0
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call wall_time(wall_1)
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call orb_range_2_rdm_openmp(act_2_rdm_ab_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
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if(read_two_body_rdm_ab)then
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print*,'Reading act_2_rdm_ab_mo from disk ...'
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call ezfio_get_two_body_rdm_two_rdm_ab_disk(act_2_rdm_ab_mo)
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else
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call orb_range_2_rdm_openmp(act_2_rdm_ab_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
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endif
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if(write_two_body_rdm_ab)then
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print*,'Writing act_2_rdm_ab_mo on disk ...'
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call ezfio_set_two_body_rdm_two_rdm_ab_disk(act_2_rdm_ab_mo)
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call ezfio_set_two_body_rdm_io_two_body_rdm_ab("Read")
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endif
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call wall_time(wall_2)
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print*,'Wall time to provide act_2_rdm_ab_mo',wall_2 - wall_1
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END_PROVIDER
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@ -54,7 +63,17 @@
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ispin = 1
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act_2_rdm_aa_mo = 0.d0
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call wall_time(wall_1)
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call orb_range_2_rdm_openmp(act_2_rdm_aa_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
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if(read_two_body_rdm_aa)then
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print*,'Reading act_2_rdm_aa_mo from disk ...'
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call ezfio_get_two_body_rdm_two_rdm_aa_disk(act_2_rdm_aa_mo)
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else
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call orb_range_2_rdm_openmp(act_2_rdm_aa_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
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endif
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if(write_two_body_rdm_aa)then
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print*,'Writing act_2_rdm_aa_mo on disk ...'
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call ezfio_set_two_body_rdm_two_rdm_aa_disk(act_2_rdm_aa_mo)
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call ezfio_set_two_body_rdm_io_two_body_rdm_aa("Read")
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endif
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call wall_time(wall_2)
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print*,'Wall time to provide act_2_rdm_aa_mo',wall_2 - wall_1
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@ -82,7 +101,17 @@
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ispin = 2
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act_2_rdm_bb_mo = 0.d0
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call wall_time(wall_1)
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call orb_range_2_rdm_openmp(act_2_rdm_bb_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
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if(read_two_body_rdm_bb)then
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print*,'Reading act_2_rdm_bb_mo from disk ...'
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call ezfio_get_two_body_rdm_two_rdm_bb_disk(act_2_rdm_bb_mo)
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else
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call orb_range_2_rdm_openmp(act_2_rdm_bb_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
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endif
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if(write_two_body_rdm_bb)then
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print*,'Writing act_2_rdm_bb_mo on disk ...'
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call ezfio_set_two_body_rdm_two_rdm_bb_disk(act_2_rdm_bb_mo)
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call ezfio_set_two_body_rdm_io_two_body_rdm_bb("Read")
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endif
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call wall_time(wall_2)
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print*,'Wall time to provide act_2_rdm_bb_mo',wall_2 - wall_1
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@ -109,7 +138,17 @@
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ispin = 4
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act_2_rdm_spin_trace_mo = 0.d0
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call wall_time(wall_1)
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call orb_range_2_rdm_openmp(act_2_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
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if(read_two_body_rdm_spin_trace)then
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print*,'Reading act_2_rdm_spin_trace_mo from disk ...'
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call ezfio_get_two_body_rdm_two_rdm_spin_trace_disk(act_2_rdm_spin_trace_mo)
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else
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call orb_range_2_rdm_openmp(act_2_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
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endif
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if(write_two_body_rdm_spin_trace)then
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print*,'Writing act_2_rdm_spin_trace_mo on disk ...'
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call ezfio_set_two_body_rdm_two_rdm_spin_trace_disk(act_2_rdm_spin_trace_mo)
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call ezfio_set_two_body_rdm_io_two_body_rdm_spin_trace("Read")
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endif
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call wall_time(wall_2)
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print*,'Wall time to provide act_2_rdm_spin_trace_mo',wall_2 - wall_1
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@ -137,7 +137,7 @@ subroutine orb_range_2_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,ispin
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PROVIDE N_int
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call list_to_bitstring( orb_bitmask, list_orb, norb, N_int)
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sze_buff = 6 * norb
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sze_buff = 6 * norb + elec_alpha_num * elec_alpha_num * 60
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list_orb_reverse = -1000
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do i = 1, norb
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list_orb_reverse(list_orb(i)) = i
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@ -267,7 +267,7 @@ subroutine orb_range_2_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,ispin
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endif
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endif
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call orb_range_off_diag_double_to_all_states_ab_dm_buffer(tmp_det,tmp_det2,c_1,N_st,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
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! print*,'coucou'
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enddo
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endif
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@ -347,15 +347,13 @@ subroutine orb_range_2_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,ispin
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call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
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nkeys = 0
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endif
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call orb_range_off_diag_single_to_all_states_ab_dm_buffer(tmp_det, tmp_det2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
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call orb_range_off_diag_single_to_all_states_ab_dm_buffer(tmp_det, tmp_det2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
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! increment the alpha/alpha part for single excitations
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if (nkeys+4 * elec_alpha_num .ge. sze_buff ) then
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call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
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nkeys = 0
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endif
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! call orb_range_off_diag_single_to_2_rdm_aa_dm_buffer(tmp_det,tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
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call orb_range_off_diag_single_to_all_states_aa_dm_buffer(tmp_det,tmp_det2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
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! print*,'to do orb_range_off_diag_single_to_2_rdm_aa_dm_buffer'
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call orb_range_off_diag_single_to_all_states_aa_dm_buffer(tmp_det,tmp_det2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
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endif
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enddo
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@ -382,7 +380,6 @@ subroutine orb_range_2_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,ispin
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nkeys = 0
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endif
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call orb_range_off_diag_double_to_all_states_aa_dm_buffer(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_1,N_st,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
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! print*,'to do orb_range_off_diag_double_to_2_rdm_aa_dm_buffer'
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enddo
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endif
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call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
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@ -453,7 +450,6 @@ subroutine orb_range_2_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,ispin
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nkeys = 0
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endif
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call orb_range_off_diag_single_to_all_states_ab_dm_buffer(tmp_det, tmp_det2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
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! print*,'to do orb_range_off_diag_single_to_2_rdm_ab_dm_buffer'
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! increment the beta /beta part for single excitations
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if (nkeys+4 * elec_alpha_num .ge. sze_buff) then
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call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
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@ -139,7 +139,7 @@ subroutine orb_range_2_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,list_
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PROVIDE N_int
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call list_to_bitstring( orb_bitmask, list_orb, norb, N_int)
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sze_buff = norb ** 3 + 6 * norb
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sze_buff = 6 * norb + elec_alpha_num * elec_alpha_num * 60
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list_orb_reverse = -1000
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do i = 1, norb
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list_orb_reverse(list_orb(i)) = i
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@ -271,11 +271,12 @@ subroutine orb_range_2_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,list_
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endif
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endif
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call orb_range_off_diag_double_to_2_rdm_ab_dm_buffer(tmp_det,tmp_det2,c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
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! print*,'todo orb_range_off_diag_double_to_2_rdm_ab_dm_buffer'
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enddo
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endif
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call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
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nkeys = 0
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enddo
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enddo
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@ -364,6 +365,8 @@ subroutine orb_range_2_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,list_
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enddo
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call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
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nkeys = 0
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! Compute Hij for all alpha doubles
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! ----------------------------------
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@ -389,6 +392,8 @@ subroutine orb_range_2_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,list_
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call orb_range_off_diag_double_to_2_rdm_aa_dm_buffer(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
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enddo
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endif
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call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
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nkeys = 0
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! Single and double beta excitations
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@ -466,6 +471,8 @@ subroutine orb_range_2_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,list_
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call orb_range_off_diag_single_to_2_rdm_bb_dm_buffer(tmp_det, tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
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endif
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enddo
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call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
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nkeys = 0
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! Compute Hij for all beta doubles
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! ----------------------------------
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@ -257,11 +257,9 @@
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if(list_orb_reverse(p2).lt.0)return
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p2 = list_orb_reverse(p2)
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if(alpha_beta)then
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! print*,'coucou'
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nkeys += 1
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do istate = 1, N_st
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values(istate,nkeys) = c_1(istate) * phase
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! print*,'values',values(istate,nkeys),nkeys
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enddo
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keys(1,nkeys) = h1
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keys(2,nkeys) = h2
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