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fixed a bug in two_rdm, added the possibility to Write/Read the all_states active 2 rdm

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This commit is contained in:
Emmanuel Giner 2020-04-02 14:22:01 +02:00
parent 7ea6226a47
commit 25102d79a3
9 changed files with 115 additions and 22 deletions
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5
src/bitmask/EZFIO.cfg Normal file
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@ -0,0 +1,5 @@
[n_act_orb]
type: integer
doc: Number of active |MOs|
interface: ezfio

5
src/bitmask/core_inact_act_virt.irp.f
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@ -49,9 +49,10 @@ BEGIN_PROVIDER [ integer, n_act_orb]
n_act_orb += 1
endif
enddo
call write_int(6,n_act_orb, 'Number of active MOs')
if (mpi_master) then
call ezfio_set_bitmask_n_act_orb(n_act_orb)
endif
END_PROVIDER
BEGIN_PROVIDER [ integer, n_virt_orb ]

48
src/two_body_rdm/EZFIO.cfg Normal file
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@ -0,0 +1,48 @@
[two_rdm_ab_disk]
type: double precision
doc: active part of the two body rdm alpha/beta stored on disk
interface: ezfio
size: (bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,determinants.n_states)
[io_two_body_rdm_ab]
type: Disk_access
doc: Read/Write the active part of the two-body rdm for alpha/beta electrons from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None
[two_rdm_aa_disk]
type: double precision
doc: active part of the two body rdm alpha/alpha stored on disk
interface: ezfio
size: (bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,determinants.n_states)
[io_two_body_rdm_aa]
type: Disk_access
doc: Read/Write the active part of the two-body rdm for alpha/alpha electrons from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None
[two_rdm_bb_disk]
type: double precision
doc: active part of the two body rdm beta/beta stored on disk
interface: ezfio
size: (bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,determinants.n_states)
[io_two_body_rdm_bb]
type: Disk_access
doc: Read/Write the active part of the two-body rdm for beta/beta electrons from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None
[two_rdm_spin_trace_disk]
type: double precision
doc: active part of the two body rdm spin trace stored on disk
interface: ezfio
size: (bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,determinants.n_states)
[io_two_body_rdm_spin_trace]
type: Disk_access
doc: Read/Write the active part of the two-body rdm for spin trace electrons from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None

3
src/two_body_rdm/README.rst
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@ -3,7 +3,6 @@ two_body_rdm
============
Contains the two rdms $\alpha\alpha$, $\beta\beta$ and $\alpha\beta$ stored as
arrays, with pysicists notation, consistent with the two-electron integrals in the
MO basis.
arrays, with pysicists notation, consistent with the two-electron integrals in the MO basis.

49
src/two_body_rdm/act_2_rdm.irp.f
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@ -26,8 +26,17 @@
ispin = 3
act_2_rdm_ab_mo = 0.d0
call wall_time(wall_1)
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))
if(read_two_body_rdm_ab)then
print*,'Reading act_2_rdm_ab_mo from disk ...'
call ezfio_get_two_body_rdm_two_rdm_ab_disk(act_2_rdm_ab_mo)
else
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))
endif
if(write_two_body_rdm_ab)then
print*,'Writing act_2_rdm_ab_mo on disk ...'
call ezfio_set_two_body_rdm_two_rdm_ab_disk(act_2_rdm_ab_mo)
call ezfio_set_two_body_rdm_io_two_body_rdm_ab("Read")
endif
call wall_time(wall_2)
print*,'Wall time to provide act_2_rdm_ab_mo',wall_2 - wall_1
END_PROVIDER
@ -54,7 +63,17 @@
ispin = 1
act_2_rdm_aa_mo = 0.d0
call wall_time(wall_1)
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))
if(read_two_body_rdm_aa)then
print*,'Reading act_2_rdm_aa_mo from disk ...'
call ezfio_get_two_body_rdm_two_rdm_aa_disk(act_2_rdm_aa_mo)
else
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))
endif
if(write_two_body_rdm_aa)then
print*,'Writing act_2_rdm_aa_mo on disk ...'
call ezfio_set_two_body_rdm_two_rdm_aa_disk(act_2_rdm_aa_mo)
call ezfio_set_two_body_rdm_io_two_body_rdm_aa("Read")
endif
call wall_time(wall_2)
print*,'Wall time to provide act_2_rdm_aa_mo',wall_2 - wall_1
@ -82,7 +101,17 @@
ispin = 2
act_2_rdm_bb_mo = 0.d0
call wall_time(wall_1)
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))
if(read_two_body_rdm_bb)then
print*,'Reading act_2_rdm_bb_mo from disk ...'
call ezfio_get_two_body_rdm_two_rdm_bb_disk(act_2_rdm_bb_mo)
else
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))
endif
if(write_two_body_rdm_bb)then
print*,'Writing act_2_rdm_bb_mo on disk ...'
call ezfio_set_two_body_rdm_two_rdm_bb_disk(act_2_rdm_bb_mo)
call ezfio_set_two_body_rdm_io_two_body_rdm_bb("Read")
endif
call wall_time(wall_2)
print*,'Wall time to provide act_2_rdm_bb_mo',wall_2 - wall_1
@ -109,7 +138,17 @@
ispin = 4
act_2_rdm_spin_trace_mo = 0.d0
call wall_time(wall_1)
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))
if(read_two_body_rdm_spin_trace)then
print*,'Reading act_2_rdm_spin_trace_mo from disk ...'
call ezfio_get_two_body_rdm_two_rdm_spin_trace_disk(act_2_rdm_spin_trace_mo)
else
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))
endif
if(write_two_body_rdm_spin_trace)then
print*,'Writing act_2_rdm_spin_trace_mo on disk ...'
call ezfio_set_two_body_rdm_two_rdm_spin_trace_disk(act_2_rdm_spin_trace_mo)
call ezfio_set_two_body_rdm_io_two_body_rdm_spin_trace("Read")
endif
call wall_time(wall_2)
print*,'Wall time to provide act_2_rdm_spin_trace_mo',wall_2 - wall_1

12
src/two_rdm_routines/davidson_like_2rdm.irp.f
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@ -137,7 +137,7 @@ subroutine orb_range_2_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,ispin
PROVIDE N_int
call list_to_bitstring( orb_bitmask, list_orb, norb, N_int)
sze_buff = 6 * norb
sze_buff = 6 * norb + elec_alpha_num * elec_alpha_num * 60
list_orb_reverse = -1000
do i = 1, norb
list_orb_reverse(list_orb(i)) = i
@ -267,7 +267,7 @@ subroutine orb_range_2_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,ispin
endif
endif
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)
! print*,'coucou'
enddo
endif
@ -347,15 +347,13 @@ subroutine orb_range_2_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,ispin
call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
nkeys = 0
endif
call orb_range_off_diag_single_to_all_states_ab_dm_buffer(tmp_det, tmp_det2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
call orb_range_off_diag_single_to_all_states_ab_dm_buffer(tmp_det, tmp_det2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
! increment the alpha/alpha part for single excitations
if (nkeys+4 * elec_alpha_num .ge. sze_buff ) then
call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
nkeys = 0
endif
! call orb_range_off_diag_single_to_2_rdm_aa_dm_buffer(tmp_det,tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
call orb_range_off_diag_single_to_all_states_aa_dm_buffer(tmp_det,tmp_det2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
! print*,'to do orb_range_off_diag_single_to_2_rdm_aa_dm_buffer'
call orb_range_off_diag_single_to_all_states_aa_dm_buffer(tmp_det,tmp_det2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
endif
enddo
@ -382,7 +380,6 @@ subroutine orb_range_2_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,ispin
nkeys = 0
endif
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)
! print*,'to do orb_range_off_diag_double_to_2_rdm_aa_dm_buffer'
enddo
endif
call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
@ -453,7 +450,6 @@ subroutine orb_range_2_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,ispin
nkeys = 0
endif
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)
! print*,'to do orb_range_off_diag_single_to_2_rdm_ab_dm_buffer'
! increment the beta /beta part for single excitations
if (nkeys+4 * elec_alpha_num .ge. sze_buff) then
call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)

13
src/two_rdm_routines/davidson_like_state_av_2rdm.irp.f
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@ -139,7 +139,7 @@ subroutine orb_range_2_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,list_
PROVIDE N_int
call list_to_bitstring( orb_bitmask, list_orb, norb, N_int)
sze_buff = norb ** 3 + 6 * norb
sze_buff = 6 * norb + elec_alpha_num * elec_alpha_num * 60
list_orb_reverse = -1000
do i = 1, norb
list_orb_reverse(list_orb(i)) = i
@ -271,11 +271,12 @@ subroutine orb_range_2_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,list_
endif
endif
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)
! print*,'todo orb_range_off_diag_double_to_2_rdm_ab_dm_buffer'
enddo
endif
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
nkeys = 0
enddo
enddo
@ -364,6 +365,8 @@ subroutine orb_range_2_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,list_
enddo
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
nkeys = 0
! Compute Hij for all alpha doubles
! ----------------------------------
@ -389,6 +392,8 @@ subroutine orb_range_2_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,list_
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)
enddo
endif
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
nkeys = 0
! Single and double beta excitations
@ -466,6 +471,8 @@ subroutine orb_range_2_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,list_
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)
endif
enddo
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
nkeys = 0
! Compute Hij for all beta doubles
! ----------------------------------

2
src/two_rdm_routines/update_rdm.irp.f
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@ -257,11 +257,9 @@
if(list_orb_reverse(p2).lt.0)return
p2 = list_orb_reverse(p2)
if(alpha_beta)then
! print*,'coucou'
nkeys += 1
do istate = 1, N_st
values(istate,nkeys) = c_1(istate) * phase
! print*,'values',values(istate,nkeys),nkeys
enddo
keys(1,nkeys) = h1
keys(2,nkeys) = h2

0
src/two_rdm_routines/updata_state_av_rdm.irp.f → src/two_rdm_routines/update_state_av_rdm.irp.f
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