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https://github.com/cp2k/cp2k.git
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Removed unnecessary casts, trying to fix ref values [Fabien Brieuc / Felix Uhl]
svn-origin-rev: 18290
This commit is contained in:
Harald Forbert
parent
f97782f1a3
commit
2ebb13981d
5 changed files with 24 additions and 24 deletions
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@ -414,7 +414,7 @@ CONTAINS
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END DO
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DO i = 0, nf-1
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qtb_therm%h(i+1, ibead) = REAL(filter(i))
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qtb_therm%h(i+1, ibead) = REAL(filter(i), dp)
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END DO
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END DO
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@ -583,7 +583,7 @@ CONTAINS
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!fp = theta(w, T) / kT
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IF (p == 1) THEN
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DO j = 1, n
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w = FLOAT(j)*dw
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w = j*dw
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tmp = hbokT*w
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fp(j) = tmp*(0.5_dp+1.0_dp/(EXP(tmp)-1.0_dp))
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END DO
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@ -607,7 +607,7 @@ CONTAINS
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nx = nx+nx/5 !add 20% points to avoid any problems at the end
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!of the interval (probably unnecessary)
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IF (ibead == 1) THEN
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op = 1.0_dp/FLOAT(p)
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op = 1.0_dp/p
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malpha = op !mixing parameter alpha = 1/P
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niter = 30 !30 iterations are enough to converge
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@ -641,7 +641,7 @@ CONTAINS
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fp1(j) = op*x(j)/TANH(x(j)*op)
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IF (x(j)*op <= 1.0e-10_dp) fp1(j) = 1.0_dp
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DO k = 1, p-1
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xk2(k, j) = x2(j)+(FLOAT(p)*SIN(FLOAT(k)*pi*op))**2
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xk2(k, j) = x2(j)+(p*SIN(k*pi*op))**2
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xk(k, j) = SQRT(xk2(k, j))
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kk(k, j) = NINT((xk(k, j)-xmin)/dx)+1
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fpxk(k, j) = xk(k, j)*op/TANH(xk(k, j)*op)
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@ -662,7 +662,7 @@ CONTAINS
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fp1(j) = malpha*(h(j)-tmp)+(1.0_dp-malpha)*fp1(j)
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IF (j <= n) err = err+ABS(1.0_dp-fp1(j)/fprev) ! compute "errors"
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END DO
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err = err/FLOAT(n)
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err = err/n
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! Linear regression on the last 20% of the F_P function
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CALL pint_qtb_linreg(fp1(8*nx/10:nx), x(8*nx/10:nx), aa, bb, r2, log_unit, print_level)
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@ -726,7 +726,7 @@ CONTAINS
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! compute values of fP on the grid points for the current NM
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! through linear interpolation / regression
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DO j = 1, n
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x1 = FLOAT(j)*dx1
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x1 = j*dx1
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k = NINT((x1-xmin)/dx)+1
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IF (k > nx) THEN
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fp(j) = aa*x1+bb
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@ -806,9 +806,9 @@ CONTAINS
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nx = INT((xmax-xmin)/dx)+1
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nx = nx+nx/5 !add 20% points to avoid problem at the end
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!of the interval (probably unnecessary)
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op = 1.0_dp/FLOAT(p)
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op = 1.0_dp/p
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IF (ibead == 2) THEN
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op1 = 1.0_dp/FLOAT(p-1)
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op1 = 1.0_dp/(p-1)
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malpha = op !mixing parameter alpha = 1/P
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niter = 40 !40 iterations are enough to converge
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@ -843,8 +843,8 @@ CONTAINS
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fp1(j) = op1*x(j)/TANH(x(j)*op1)
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IF (x(j)*op1 <= 1.0e-10_dp) fp1(j) = 1.0_dp
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DO k = 1, p-1
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xk2(k, j) = x2(j)+(FLOAT(p)*SIN(FLOAT(k)*pi*op))**2
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xk(k, j) = SQRT(xk2(k, j)-(FLOAT(p)*SIN(pi*op))**2)
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xk2(k, j) = x2(j)+(p*SIN(k*pi*op))**2
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xk(k, j) = SQRT(xk2(k, j)-(p*SIN(pi*op))**2)
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kk(k, j) = NINT((xk(k, j)-xmin)/dx)+1
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fpxk(k, j) = xk(k, j)*op1/TANH(xk(k, j)*op1)
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IF (xk(k, j)*op1 <= 1.0e-10_dp) fpxk(k, j) = 1.0_dp
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@ -861,11 +861,11 @@ CONTAINS
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tmp = tmp+fpxk(k, j)*x2(j)/xk2(k, j)
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END DO
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fprev = fp1(j)
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tmp1 = 1.0_dp+(FLOAT(p)*SIN(pi*op)/x(j))**2
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tmp1 = 1.0_dp+(p*SIN(pi*op)/x(j))**2
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fp1(j) = malpha*tmp1*(h(j)-1.0_dp-tmp)+(1.0_dp-malpha)*fp1(j)
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IF (j <= n) err = err+ABS(1.0_dp-fp1(j)/fprev) ! compute "errors"
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END DO
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err = err/FLOAT(n)
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err = err/n
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! Linear regression on the last 20% of the F_P function
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CALL pint_qtb_linreg(fp1(8*nx/10:nx), x(8*nx/10:nx), aa, bb, r2, log_unit, print_level)
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@ -922,7 +922,7 @@ CONTAINS
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! compute values of fP on the grid points for the current NM
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! trough linear interpolation / regression
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DO j = 1, n
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tmp = (FLOAT(j)*dx1)**2-(FLOAT(p)*SIN(pi*op))**2
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tmp = (j*dx1)**2-(p*SIN(pi*op))**2
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IF (tmp < 0.d0) THEN
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fp(j) = fp1(1)
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ELSE
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@ -989,13 +989,13 @@ CONTAINS
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yvar = yvar+y(i)**2
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END DO
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xav = xav/FLOAT(n)
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yav = yav/FLOAT(n)
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xycov = xycov/FLOAT(n)
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xav = xav/n
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yav = yav/n
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xycov = xycov/n
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xycov = xycov-xav*yav
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xvar = xvar/FLOAT(n)
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xvar = xvar/n
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xvar = xvar-xav**2
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yvar = yvar/FLOAT(n)
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yvar = yvar/n
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yvar = yvar-yav**2
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a = xycov/xvar
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@ -1917,7 +1917,7 @@ CONTAINS
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CALL keyword_create(keyword, name="NF", &
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description="Number of points used for the convolution product.", &
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usage="NF {integer}", type_of_var=integer_t, &
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n_var=1, default_i_val=100)
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n_var=1, default_i_val=128)
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CALL section_add_keyword(subsection, keyword)
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CALL keyword_release(keyword)
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CALL section_add_subsection(section, subsection)
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@ -18,9 +18,9 @@ w512_pint_nose.inp 9 8e-14
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w512_pint_gle.inp 9 3e-13 -3.5646497002020765
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w512_pint_pile.inp 9 3e-12 0.86626194213382846
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w512_pint_piglet.inp 9 1e-11 74.121568533050350
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w512_pint_qtb_fp0.inp 9 3e-12 0.74347535535535769
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w512_pint_qtb_fp1.inp 9 3e-12 0.69077193563644101
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w512_pint_qtb_fp1-1.restart 9 3e-12 1.2332554721613818
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w512_pint_qtb_fp0.inp 9 3e-12 0.74500234403960519
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w512_pint_qtb_fp1.inp 9 3e-12 0.69230719541187824
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w512_pint_qtb_fp1-1.restart 9 3e-12 1.2482487432677658
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centroid_velocity_init.inp 9 1.0E-14 0.32999751991202331
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he32_density.inp 40 2e-14 -6.8167031351590079E-005
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he32_only_worm.inp 40 1e-11 1.9115591620126446
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@ -25,7 +25,7 @@
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TAUCUT 1.0
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LAMBCUT 2.0
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FP 0
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NF 100
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NF 128
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&END QTB
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&INIT
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RANDOMIZE_POS F
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@ -25,7 +25,7 @@
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TAUCUT 1.0
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LAMBCUT 2.0
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FP 1
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NF 100
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NF 128
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&END QTB
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&INIT
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RANDOMIZE_POS F
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