Commit 736893bd authored by Daniel Wortmann's avatar Daniel Wortmann

Changed cdntot to use convol to calculate interstitial charge. Should be...

Changed cdntot to use convol to calculate interstitial charge. Should be significantly faster for large systems.
Command line switch "-oldfix" can be used to switch back to old algorithm.
parent 0526b698
......@@ -16,6 +16,7 @@
USE m_pwint
USE m_types
USE m_juDFT
USE m_convol
USE m_xmlOutput
IMPLICIT NONE
! ..
......@@ -91,7 +92,11 @@
20 CONTINUE
END IF
! -----is region
qis = 0.
IF (.not.judft_was_Argument("-oldfix")) THEN
CALL convol(stars,x,qpw(:,jspin),stars%ufft)
qis = x(1)*cell%omtil
ELSE
qis = 0.
! DO 30 j = 1,nq3
! CALL pwint(
! > k1d,k2d,k3d,n3d,ntypd,natd,nop,invtab,odi,
......@@ -108,6 +113,7 @@
DO j = 1,stars%ng3
qis = qis + qpw(j,jspin)*x(j)*stars%nstr(j)
ENDDO
endif
qistot = qistot + qis
q = q + qis
WRITE (6,FMT=8000) jspin,q,qis, (qmt(n),n=1,atoms%ntype)
......
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