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minor changes in complex davidson

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This commit is contained in:
Kevin Gasperich 2020-02-26 13:35:51 -06:00
parent 6b3593bf74
commit 47d27186dc
2 changed files with 3 additions and 17 deletions
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3
src/davidson/davidson_parallel.irp.f
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@ -916,7 +916,7 @@ end subroutine
subroutine h_s2_u_0_nstates_zmq_complex(v_0,s_0,u_0,N_st,sze) subroutine h_s2_u_0_nstates_zmq_complex(v_0,s_0,u_0,N_st,sze)
!todo: implement for complex !todo: maybe make separate zmq_put_psi_complex?
print*,irp_here,' not implemented for complex' print*,irp_here,' not implemented for complex'
stop -1 stop -1
use omp_lib use omp_lib
@ -1019,7 +1019,6 @@ subroutine h_s2_u_0_nstates_zmq_complex(v_0,s_0,u_0,N_st,sze)
integer, external :: zmq_put_dvector, zmq_put_psi, zmq_put_N_states_diag integer, external :: zmq_put_dvector, zmq_put_psi, zmq_put_N_states_diag
integer, external :: zmq_put_cdmatrix integer, external :: zmq_put_cdmatrix
!todo: size/2 for complex?
if (size(u_t) < 8388608) then if (size(u_t) < 8388608) then
ni = size(u_t) ni = size(u_t)
nj = 1 nj = 1

17
src/davidson/u0_h_u0.irp.f
View File

@ -719,9 +719,7 @@ END_TEMPLATE
!==============================================================================! !==============================================================================!
subroutine u_0_H_u_0_complex(e_0,s_0,u_0,n,keys_tmp,Nint,N_st,sze) subroutine u_0_H_u_0_complex(e_0,s_0,u_0,n,keys_tmp,Nint,N_st,sze)
!todo: implement for complex !todo: check normalization for complex
print*,irp_here,' not implemented for complex'
stop -1
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -788,9 +786,6 @@ end
subroutine H_S2_u_0_nstates_openmp_complex(v_0,s_0,u_0,N_st,sze) subroutine H_S2_u_0_nstates_openmp_complex(v_0,s_0,u_0,N_st,sze)
!todo: implement for complex
print*,irp_here,' not implemented for complex'
stop -1
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -812,7 +807,6 @@ subroutine H_S2_u_0_nstates_openmp_complex(v_0,s_0,u_0,N_st,sze)
enddo enddo
v_t = (0.d0,0.d0) v_t = (0.d0,0.d0)
s_t = (0.d0,0.d0) s_t = (0.d0,0.d0)
!todo: just transpose, no conjg?
call cdtranspose( & call cdtranspose( &
u_0, & u_0, &
size(u_0, 1), & size(u_0, 1), &
@ -823,7 +817,6 @@ subroutine H_S2_u_0_nstates_openmp_complex(v_0,s_0,u_0,N_st,sze)
call h_s2_u_0_nstates_openmp_work_complex(v_t,s_t,u_t,N_st,sze,1,N_det,0,1) call h_s2_u_0_nstates_openmp_work_complex(v_t,s_t,u_t,N_st,sze,1,N_det,0,1)
deallocate(u_t) deallocate(u_t)
!todo: just transpose, no conjg?
call cdtranspose( & call cdtranspose( &
v_t, & v_t, &
size(v_t, 1), & size(v_t, 1), &
@ -846,9 +839,6 @@ subroutine H_S2_u_0_nstates_openmp_complex(v_0,s_0,u_0,N_st,sze)
end end
subroutine h_s2_u_0_nstates_openmp_work_complex(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) subroutine h_s2_u_0_nstates_openmp_work_complex(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
!todo: implement for complex
print*,irp_here,' not implemented for complex'
stop -1
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -880,9 +870,6 @@ end
BEGIN_TEMPLATE BEGIN_TEMPLATE
subroutine H_S2_u_0_nstates_openmp_work_complex_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) subroutine H_S2_u_0_nstates_openmp_work_complex_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
!todo: implement for complex
print*,irp_here,' not implemented for complex'
stop -1
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -1128,7 +1115,7 @@ compute_singles=.True.
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow) tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
!todo: check arg order conjg/noconjg !todo: check arg order conjg/noconjg
call i_h_j_double_alpha_beta_complex(tmp_det,tmp_det2,$N_int,hij) call i_h_j_double_alpha_beta_complex(tmp_det,tmp_det2,$N_int,hij)
call get_s2_complex(tmp_det,tmp_det2,$N_int,sij) call get_s2(tmp_det,tmp_det2,$N_int,sij)
!DIR$ LOOP COUNT AVG(4) !DIR$ LOOP COUNT AVG(4)
do l=1,N_st do l=1,N_st
!todo: check arg order conjg/noconjg !todo: check arg order conjg/noconjg