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qbox
qbox-public
Commits
4a092907
Commit
4a092907
authored
Sep 01, 2020
by
Francois Gygi
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Add exchange at gamma point functionality
parent
0cfce6d0
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15 deletions
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-15
ExchangeOperator.cpp
src/ExchangeOperator.cpp
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ExchangeOperator.h
src/ExchangeOperator.h
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src/ExchangeOperator.cpp
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4a092907
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src/ExchangeOperator.h
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4a092907
...
...
@@ -61,7 +61,6 @@ class ExchangeOperator
// Fourier transform for states and forces at gamma
FourierTransform
*
wft_
;
FourierTransform
*
dwft_
;
// pair densities
vector
<
complex
<
double
>
>
rhog1_
;
...
...
@@ -76,9 +75,12 @@ class ExchangeOperator
valarray
<
double
>
int_pot2_
;
// numbers of states
int
nLocalStates_
;
int
nMaxLocalStates_
;
// address of neighboring task for permutations
int
colSendTo_
;
int
colRecvFr_
;
// exchange energies
vector
<
double
>
exchange_ki_
;
vector
<
double
>
exchange_kj_
;
...
...
@@ -108,22 +110,9 @@ class ExchangeOperator
vector
<
complex
<
double
>
>
buffer_forces_1_
;
vector
<
complex
<
double
>
>
buffer_forces_2_
;
// contexts and communicators
const
Context
&
gcontext_
;
MPI_Comm
vcomm_
;
// Communications
int
colSendTo_
;
int
colRecvFr_
;
int
iSendTo_
;
int
iRecvFr_
;
int
nStatesKpi_
;
int
nNextStatesKpi_
;
// communicator
MPI_Comm
comm_
;
// MPI communications request
MPI_Request
send_request_NumberOfStates_
;
MPI_Request
recv_request_NumberOfStates_
;
...
...
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